diff --git a/.github/workflows/examples.yml b/.github/workflows/examples.yml index d326bbe9e..a440aeff1 100644 --- a/.github/workflows/examples.yml +++ b/.github/workflows/examples.yml @@ -39,6 +39,7 @@ jobs: pip install . pip install ase>=3.22.1 echo "${GITHUB_WORKSPACE}/bin" >> $GITHUB_PATH + #pip install sgdml - name: Install Gfortran and Compile Driver shell: bash diff --git a/README.md b/README.md index 7c1a29be7..f919e9937 100644 --- a/README.md +++ b/README.md @@ -63,18 +63,23 @@ make cd ../.. ``` -### Run one of the examples +### Examples and demos -This will first start the wrapper in the background, redirecting the output to +The `examples` and `demos` folders contain inputs for many different types of +calculations based on i-PI. Examples are typically minimal use-cases of specific +features, while demos are more structured, tutorial-like examples that show how +to realize more complex setups, and also provide a brief discussion of the +underlying algorithms. + +To run these examples, you should typically start i-PI, redirecting the output to a log file, and then run a couple of instances of the driver code. The progress -of the wrapper is followed by monitoring the log file with the `tail` Linux -command. +of the wrapper is followed by monitoring the log file with the `tail` Linux command. Optionally, you can make a copy of the directory with the example somewhere -else if you want to keep the i-PI directory clean. +else if you want to keep the i-PI directory clean. For example ```bash -cd examples/tutorial/tutorial-1/ +cd demos/para-h2-tutorial/tutorial-1/ i-pi tutorial-1.xml > log & i-pi-driver -h localhost -p 31415 -m sg -o 15 & i-pi-driver -h localhost -p 31415 -m sg -o 15 & diff --git a/demos/README.md b/demos/README.md new file mode 100644 index 000000000..c74f9dcfe --- /dev/null +++ b/demos/README.md @@ -0,0 +1,30 @@ +i-PI demonstrations +=================== + +These examples provide more sophisticated and realistic simulations setups, that +demonstrate the usage of i-PI in a number of actual application scenarios. +This README provide an overview of the content of the various folders. + + +p-H2: a tutorial +---------------- + +This is an introductory tutorial demonstrating classical and quantum simulations +of para-hydrogen close to a phase transition. The example is discussed as a tutorial +as part of the main documentations of i-PI. + + +Alchemical isotope exchanges +---------------------------- + +This example demonstrates the use of the alchemical isotope exchange method, which simplifies +sampling equilibrium isotope fractionation between different molecular sites or different +thermodynamic phases of matter. + + +Kinetic Monte Carlo for Al6XXX +------------------------------ + +This is an experimental (and somewhat hacky) implementation of kinetic monte carlo, +specifically designed for the study of vacancy diffusion in aluminum alloys of the 6000 series (Al alloyed with ~1% Si and Mg). +It demonstrates the use of i-PI with a ML potential, through LAMMPS patched with N2P2. Generalizing the implementation would require some coding, but most of the heavy lifting is already done. diff --git a/demos/al6xxx-kmc/README.md b/demos/al6xxx-kmc/README.md new file mode 100644 index 000000000..4e244dded --- /dev/null +++ b/demos/al6xxx-kmc/README.md @@ -0,0 +1,121 @@ +Kinetic Monte Carlo for vacancy diffusion in an Al-Si-Mg alloy +============================================================== + +This example is somewhat atypical, in that it demonstrates a very ad hoc implementation of +KMC, designed specifically to run simulations of vacancy diffusion in an FCC alloy of aluminum +with ~1% Si and Mg. +The example is interesting because it demonstrates several tricks that rely on the way i-PI treats +atoms in communicating with the driver code, and uses a machine-learning potential to compute +energy and forces. +The implmentation was first used in +[A. C. P. Jain, D. Marchand, A. Glensk, M. Ceriotti, and W. A. Curtin, "Machine learning for metallurgy III: A neural network potential for Al-Mg-Si," Phys. Rev. Materials 5(5), 053805 (2021)](https://doi.org/10.1103/PhysRevMaterials.5.053805), +and could probably be generalized with relatively little effort, so if you need to perform similar +simulations for a different systems, read on. + +Quasi-on-lattice KMC +-------------------- + +In general terms, KMC involves enumerating the possible reaction pathways for a given configuration +of the system, estimating the associated rates, choosing one mechanism at random with the appropriate +probability, and evolving the configuration accordingly. The process is repeated, giving a coarse-grained +dynamics that can span much larger time scales than explicit molecular dynamics. + +The implementation used here is peculiar, in that it considers an ideal fcc lattice decorated with +atoms *and* vacancies, which define the configurations. However, the energies and barriers are estimated +based on the energy of *relaxed* structures obtained starting from the ideal-lattice configuration. +This approach allows incorporating the contributions from relaxation into the energetics of the KMC, while +still being able to enumerate possible reaction pathways based on the simple topology of the lattice. + +Vacancies are assumed to be able to diffuse in all directions, and the barrier is taken to be a fixed +shift on top of the mean between reactant and product energies. +Thus, at each step the code has to estimate the energy of all the possible outcomes for vacancy +diffusion, and compute their relaxed energies. + + +Required software +----------------- + +This simulation requires the use of [LAMMPS](https://www.lammps.org/), including the +`fix_ipi`, as well as compiling the [N2P2](https://compphysvienna.github.io/n2p2) library +and its LAMMPS interface, to compute the Behler-Parrinello potential for Al-Mg-Si alloys. + +Usage +----- + +After compiling LAMMPS with the N2P2 module, You will have to launch i-PI + +```bash +i-pi input.xml &> log.ipi +``` + +and then run one or more instances of LAMMPS + +```bash +$LAMMPS_EXECUTABLE < in.lmp &> log.lammps +``` + +What to look for +---------------- + +The `N2P2` parameters (and the network weights) are in the folder `potential_n2p2_v2ag`. +The file `input.nn` contains all the symmetry-function parameters, as well as the parameters that +were used for training. + + +The `motion` class that implements KMC is very verbose, and reflects the highly ad-hoc nature +of the implementation. It is important to understand that i-PI in this case will essentially ignore +the initialization structure, and create a new one, with a `ncell×ncell×ncell` replication of a primitive +fcc cell, with the stated (conventional cell) lattice parameter `a0`. The cell defaults to a pure Al +matrix, and the first atoms are set to be `nsi` Si atoms and `nmg` Mg atoms. The last `nvac` atoms are +set to vacancies (V), and we will discuss later how these are treated. + +Then, the motion class specifies what geometry optimization algorithm should be run (these can be any +of the `optimizer` classes uses with `motion mode='geop'`) and how many steps of relaxation (`nstep`) should be performed after each KMC reaction. It then defines the estimated diffusion barrier and prefactor. + +Finally, the class implements some optimizations. First, `` potential reactive pathways are +evaluated in parallel (provided enough calculators are available). Second, reactions are cached, +i.e. the relaxed positions and energies are saved and re-used in case the system visits again the same +configuration. This is useful when the system gets trapped into a loop of states connected by low +reaction barriers. + +```xml + + + 5 + 4.057 + 6 + 6 + 2 + + 3 + + 5 + 0.52 + 16.6 + 8 + KMC_ECACHE + KMC_QCACHE + 100 + + +``` + +This application is also a good example of how the communication between i-PI and the driver code can +be exploited to realize complicated simulations. Here, we want to define some "virtual atoms" that +act as placeholders for vacancies, but LAMMPS (at least with the N2P2 plugin) has no mechanism to +interpret these as anything but actual atoms. We get around this problem by using the +`activelist` option to the forcefield command, that specifies the list of atoms that are +actually passed on to the driver for calculation. So, even if the fcc box has 125 atoms, +and on the i-PI side the last to 'V' atoms get printed out and manipulated, only the first +123 "real" atoms are passed to LAMMPS. + +```xml + [ + 0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32, +33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64, +65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96, +97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122] +``` + +Incidentally, this means that on the LAMMPS side we should have only 123 atoms: +6 Si, 6 Mg and then 111 Al atoms. diff --git a/examples/lammps/kmc-al6xxx/data.lmp b/demos/al6xxx-kmc/data.lmp similarity index 100% rename from examples/lammps/kmc-al6xxx/data.lmp rename to demos/al6xxx-kmc/data.lmp diff --git a/examples/lammps/kmc-al6xxx/in.lmp b/demos/al6xxx-kmc/in.lmp similarity index 100% rename from examples/lammps/kmc-al6xxx/in.lmp rename to demos/al6xxx-kmc/in.lmp diff --git a/examples/lammps/kmc-al6xxx/init.xyz b/demos/al6xxx-kmc/init.xyz similarity index 100% rename from examples/lammps/kmc-al6xxx/init.xyz rename to demos/al6xxx-kmc/init.xyz diff --git a/examples/lammps/kmc-al6xxx/input.xml b/demos/al6xxx-kmc/input.xml similarity index 61% rename from examples/lammps/kmc-al6xxx/input.xml rename to demos/al6xxx-kmc/input.xml index a27763cc1..c84241603 100644 --- a/examples/lammps/kmc-al6xxx/input.xml +++ b/demos/al6xxx-kmc/input.xml @@ -1,47 +1,47 @@ - - - - [ step, time{picosecond}, potential] - [ step, time{picosecond}, atom_x{angstrom}(123), atom_x{angstrom}(124) ] - positions{angstrom} + + + [ step, time{picosecond}, potential] + [ step, time{picosecond}, atom_x{angstrom}(123), atom_x{angstrom}(124) ] + positions{angstrom} 2 12345 - +
localhost_0_0
1e-3 [0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122] - - init.xyz - 0 + + init.xyz + 0 - + - + - + 3 - 4.057 + 4.057 5 5 6 6 2 8 - 0.52 - 16.6 + 0.52 + 16.6 KMC_ECACHE KMC_QCACHE 100 - 300 + 300 diff --git a/examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/input.nn b/demos/al6xxx-kmc/potential_n2p2_v2ag/input.nn similarity index 99% rename from examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/input.nn rename to demos/al6xxx-kmc/potential_n2p2_v2ag/input.nn index 2145ab61a..b18a741b4 100644 --- a/examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/input.nn +++ b/demos/al6xxx-kmc/potential_n2p2_v2ag/input.nn @@ -6,8 +6,6 @@ elements Al Mg Si # Specification of elements. atom_energy Al -19.6286626 #-2.4092354 atom_energy Mg -16.7493346 #-62.6068620 atom_energy Si -5.5274864 #-5.5597835 -#atom_energy S 0.0 # Free atom reference energy (S). -#atom_energy Cu 0.0 # Free atom reference energy (Cu). cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). scale_symmetry_functions # Scale all symmetry functions with min/max values. #scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. diff --git a/examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/scaling.data b/demos/al6xxx-kmc/potential_n2p2_v2ag/scaling.data similarity index 100% rename from examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/scaling.data rename to demos/al6xxx-kmc/potential_n2p2_v2ag/scaling.data diff --git a/examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/weights.012.data b/demos/al6xxx-kmc/potential_n2p2_v2ag/weights.012.data similarity index 100% rename from examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/weights.012.data rename to demos/al6xxx-kmc/potential_n2p2_v2ag/weights.012.data diff --git a/examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/weights.013.data b/demos/al6xxx-kmc/potential_n2p2_v2ag/weights.013.data similarity index 100% rename from examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/weights.013.data rename to demos/al6xxx-kmc/potential_n2p2_v2ag/weights.013.data diff --git a/examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/weights.014.data b/demos/al6xxx-kmc/potential_n2p2_v2ag/weights.014.data similarity index 100% rename from examples/lammps/kmc-al6xxx/potential_n2p2_v2ag/weights.014.data rename to demos/al6xxx-kmc/potential_n2p2_v2ag/weights.014.data diff --git a/demos/al6xxx-kmc/run.sh b/demos/al6xxx-kmc/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/demos/al6xxx-kmc/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/demos/alchemical-isotope-exchanges/README.md b/demos/alchemical-isotope-exchanges/README.md new file mode 100644 index 000000000..35376b024 --- /dev/null +++ b/demos/alchemical-isotope-exchanges/README.md @@ -0,0 +1,72 @@ +Alchemical isotope exchanges +============================ + +This example demonstrates the use of the alchemical exchange method implemented in i-PI +(cf. the theory introduced in [Jian Liu, Richard S Andino, Christina M Miller, Xin Chen, David M Wilkins, Michele Ceriotti, David E Manolopoulos, “A surface-specific isotope effect in mixtures of light and heavy water”, J. Phys. Chem. C 117(6), 2944-2951 (2013)](http://dx.doi.org/10.1021/jp311986m) [bibtex](https://www.doi2bib.org/bib/10.1021/jp311986m), +and the implementation discussed in [Cheng, Bingqing, Jörg Behler, Michele Ceriotti, “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments.” J. Phys. Chem. Lett. 7(12), 2210-2215 (2016)](https://ipi-code.org/about/features/dx.doi.org/10.1021/acs.jpclett.6b00729) [bibtex](http://www.doi2bib.org/bib/10.1021%2Facs.jpclett.6b00729) ). + +The masses of different isotopes (and the corresponding labels) are exchanged with a +Monte Carlo acceptance criterion based on the full path integral Hamiltonian, leading to +equilibration between different molecular positions and/or thermodynamic phases. + +In this example, the simulation starts with 32 water HOD molecules, and rapidly reaches +an equilibrium with 1:2:1 H2O:HOD:D2O ratio; simulations at a lower temperature (and +using a higher number of PI replicas) will lead to a small deviation from this ratio, +due to the presence of equilibrium isotope effects. + + +Required software +----------------- + +This simulation requires the use of [LAMMPS](https://www.lammps.org/), including the +`fix_ipi` module and all the modules needed to use a TIP4P water potential. + + +Usage +----- + +Much as with any PIMD simulation, you will have to launch i-PI + +```bash +i-pi input.xml &> log.ipi +``` + +and then run one or more instances of the driver code + +```bash +$LAMMPS_EXECUTABLE < in.lmp &> log.lammps +``` + +Note that the simulation uses some common files from the `init_files` folder, +so you may have to copy those and update paths if you want to run it outside +the examples folder. + + +What to look for +---------------- + +The `input.xml` file describes a run-of-the-mill PIMD calculation. The key section for +this example is + +```xml + + + [ H, D ] + 10 + + +``` + +That requires attempting on average 10 exhanges between H and D atoms per step. Given +that the exchange is assumed to only change the mass matrix, the acceptance probability +can be computed quickly, without having to re-evaluate the potential energy. + +On the other hand, note that this assumes that the atoms being swapped are bona fide +isotopes, and that they behave chemically in the same way: in this example, the driver +code does not need to know about the swap having happened, because H and D behave the same +from the point of view of the forcefield. + +If you are looking for actual chemical swaps, these can be realized using a different +class, [atomswap](https://ipi-code.org/i-pi/input-reference.html#atomswap). + +See in the output positions file how the atomic labels are swapped between structures. diff --git a/demos/alchemical-isotope-exchanges/in.lmp b/demos/alchemical-isotope-exchanges/in.lmp new file mode 100644 index 000000000..0c36609b9 --- /dev/null +++ b/demos/alchemical-isotope-exchanges/in.lmp @@ -0,0 +1,19 @@ +units electron +atom_style full + +# q-TIP4P-f parameters +pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 +bond_style class2 +angle_style harmonic +kspace_style pppm/tip4p 0.0001 + +read_data water_32_data.lmp +pair_coeff * * 0 0 +pair_coeff 1 1 0.000295147 5.96946 + +neighbor 2.0 bin + +timestep 0.00025 # timestep is irrelevant: MD happens within i-PI +fix 1 all ipi h2o-alchemical 32345 unix +run 100000000 + diff --git a/demos/alchemical-isotope-exchanges/input.xml b/demos/alchemical-isotope-exchanges/input.xml new file mode 100644 index 000000000..24a1c1fa8 --- /dev/null +++ b/demos/alchemical-isotope-exchanges/input.xml @@ -0,0 +1,52 @@ + + + [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, kinetic_td, potential, pressure_cv{megapascal}, spring ] + positions{angstrom} + + 10000 + + 32345 + + +
h2o-alchemical
+ + + + water_32.pdb + [ O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, + O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, + O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, + O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D, O, H, D ] + + + [ 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, + 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, + 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, + 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00, 15.99, 1.00, 2.00 ] + + 2000 + + + + + + + + + 10 + + 0.25 + + + + + [ H, D ] + 10 + + + + + 1000 + + + diff --git a/demos/alchemical-isotope-exchanges/water_32.pdb b/demos/alchemical-isotope-exchanges/water_32.pdb new file mode 120000 index 000000000..699f6efc8 --- /dev/null +++ b/demos/alchemical-isotope-exchanges/water_32.pdb @@ -0,0 +1 @@ +../../examples/init_files/water_32.pdb \ No newline at end of file diff --git a/demos/alchemical-isotope-exchanges/water_32_data.lmp b/demos/alchemical-isotope-exchanges/water_32_data.lmp new file mode 120000 index 000000000..9a45c3618 --- /dev/null +++ b/demos/alchemical-isotope-exchanges/water_32_data.lmp @@ -0,0 +1 @@ +../../examples/init_files/water_32_data.lmp \ No newline at end of file diff --git a/demos/para-h2-tutorial/README.md b/demos/para-h2-tutorial/README.md new file mode 100644 index 000000000..2ec805506 --- /dev/null +++ b/demos/para-h2-tutorial/README.md @@ -0,0 +1,16 @@ +An introductory tutorial based on the p-H2 driver +================================================= + +This gives an example of simulations para-H2 with the isotropic Silvera-Goldman pair +potential, as discussed in the tutorial section of the user manual. The examples include +classical NVT and NPT simulations, as well as imaginary-time path integral MD. +Please refer to [this section](https://ipi-code.org/i-pi/tutorials.html) +for more detailed instructions on how to run this example. + +To run tutorial 1: + +```bash +source /env.sh +i-pi tutorial-1.xml +i-pi-driver -m sg -h localhost -o 15 -p 31415 +``` diff --git a/examples/ph2/remd/our_ref.pdb b/demos/para-h2-tutorial/tutorial-1/our_ref.pdb similarity index 100% rename from examples/ph2/remd/our_ref.pdb rename to demos/para-h2-tutorial/tutorial-1/our_ref.pdb diff --git a/examples/ph2/remd/our_ref.xyz b/demos/para-h2-tutorial/tutorial-1/our_ref.xyz similarity index 100% rename from examples/ph2/remd/our_ref.xyz rename to demos/para-h2-tutorial/tutorial-1/our_ref.xyz diff --git a/examples/tutorial/tutorial-1/tutorial-1.xml b/demos/para-h2-tutorial/tutorial-1/tutorial-1.xml old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-1/tutorial-1.xml rename to demos/para-h2-tutorial/tutorial-1/tutorial-1.xml diff --git a/examples/tutorial/tutorial-2/tutorial-1_RESTART b/demos/para-h2-tutorial/tutorial-2/tutorial-1_RESTART old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-2/tutorial-1_RESTART rename to demos/para-h2-tutorial/tutorial-2/tutorial-1_RESTART diff --git a/examples/tutorial/tutorial-2/tutorial-2a.xml b/demos/para-h2-tutorial/tutorial-2/tutorial-2a.xml old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-2/tutorial-2a.xml rename to demos/para-h2-tutorial/tutorial-2/tutorial-2a.xml diff --git a/examples/tutorial/tutorial-2/tutorial-2b.xml b/demos/para-h2-tutorial/tutorial-2/tutorial-2b.xml old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-2/tutorial-2b.xml rename to demos/para-h2-tutorial/tutorial-2/tutorial-2b.xml diff --git a/examples/tutorial/tutorial-3/our_ref.xyz b/demos/para-h2-tutorial/tutorial-3/our_ref.xyz similarity index 100% rename from examples/tutorial/tutorial-3/our_ref.xyz rename to demos/para-h2-tutorial/tutorial-3/our_ref.xyz diff --git a/examples/tutorial/tutorial-3/tutorial-3_npt.xml b/demos/para-h2-tutorial/tutorial-3/tutorial-3_npt.xml old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-3/tutorial-3_npt.xml rename to demos/para-h2-tutorial/tutorial-3/tutorial-3_npt.xml diff --git a/examples/tutorial/tutorial-3/tutorial-3_nvt.xml b/demos/para-h2-tutorial/tutorial-3/tutorial-3_nvt.xml old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-3/tutorial-3_nvt.xml rename to demos/para-h2-tutorial/tutorial-3/tutorial-3_nvt.xml diff --git a/drivers/f90/driver.f90 b/drivers/f90/driver.f90 index abe2f97cd..5ee38ee5d 100644 --- a/drivers/f90/driver.f90 +++ b/drivers/f90/driver.f90 @@ -479,6 +479,8 @@ PROGRAM DRIVER forces = forces - 0.5 call random_number(virial) virial = virial - 0.5 + call random_number(dip) + dip = dip - 0.5 ELSEIF (vstyle == 3) THEN ! 1D harmonic potential, so only uses the first position variable pot = 0.5*ks*atoms(1,1)**2 forces = 0.0d0 @@ -743,7 +745,8 @@ PROGRAM DRIVER CALL writebuffer(socket,initbuffer,cbuf) IF (verbose > 1) WRITE(*,*) " !write!=> extra: ", & & initbuffer - ELSEIF (vstyle==5 .or. vstyle==6 .or. vstyle==8) THEN ! returns the dipole through initbuffer +! ELSEIF (vstyle==5 .or. vstyle==6 .or. vstyle==8 .or. vstyle==99) THEN ! returns the dipole through initbuffer + ELSEIF (vstyle==5 .or. vstyle==6 .or. vstyle==8) THEN ! returns the dipole through initbuffer WRITE(initbuffer, '(a,3x,f15.8,a,f15.8,a,f15.8, & & 3x,a)') '{"dipole": [',dip(1),",",dip(2),",",dip(3),"]}" cbuf = LEN_TRIM(initbuffer) diff --git a/examples/README.md b/examples/README.md new file mode 100644 index 000000000..b50095ded --- /dev/null +++ b/examples/README.md @@ -0,0 +1,22 @@ +The example folders is structured such that each sub-folder is focused on a different aspect of using i-PI: + +- **clients** : Contains examples that are code-specific, highlighting how the driver code should be set up + (client-specific syntax and tags) to run it properly with i-PI + +- **features** : Examples of different functionalities implemented in i-PI. + All examples can be run locally with the drivers provided with the code. + +- **hpc-jobs** : Examples of submission scripts on HPC platforms + +- **temp** : Temporary folder with historic examples that have not yet been adapted + to the current folder structure + +- **init_files**: repository of input files shared by many examples + +We keep this folder updated as much as we can, and try to run automated tests on these inputs, but in some cases, e.g. when using external clients, we cannot run tests. +Please report a bug if you find something that is not working. + +If you want to add an example for a new feature, please respect the folder structure above. In addition, please: +- Keep the size of the example to the minimum. If you need large files to run the client (e.g. a pseudopotential, or the parameters of a ML potential) give instructions on how to download the file from a repository. If the file is shared by many examples, put it in `init_files` and make a symlink +- Include a README that briefly explains what the example is about, and what a user should be aware of when running it (what it does, what special setup is needed, etc.) + diff --git a/examples/ASEClient/Readme.txt b/examples/clients/ase_client/README.md similarity index 100% rename from examples/ASEClient/Readme.txt rename to examples/clients/ase_client/README.md diff --git a/examples/ASEClient/aims/init.xyz b/examples/clients/ase_client/aims/init.xyz similarity index 100% rename from examples/ASEClient/aims/init.xyz rename to examples/clients/ase_client/aims/init.xyz diff --git a/examples/ASEClient/aims/input.xml b/examples/clients/ase_client/aims/input.xml similarity index 100% rename from examples/ASEClient/aims/input.xml rename to examples/clients/ase_client/aims/input.xml diff --git a/examples/ASEClient/aims/molecule.in b/examples/clients/ase_client/aims/molecule.in similarity index 100% rename from examples/ASEClient/aims/molecule.in rename to examples/clients/ase_client/aims/molecule.in diff --git a/examples/ASEClient/aims/run-ase.py b/examples/clients/ase_client/aims/run-ase.py similarity index 100% rename from examples/ASEClient/aims/run-ase.py rename to examples/clients/ase_client/aims/run-ase.py diff --git a/examples/ASEClient/aims_double_server/init.xyz b/examples/clients/ase_client/aims_double_server/init.xyz similarity index 100% rename from examples/ASEClient/aims_double_server/init.xyz rename to examples/clients/ase_client/aims_double_server/init.xyz diff --git a/examples/ASEClient/aims_double_server/input.xml b/examples/clients/ase_client/aims_double_server/input.xml similarity index 100% rename from examples/ASEClient/aims_double_server/input.xml rename to examples/clients/ase_client/aims_double_server/input.xml diff --git a/examples/ASEClient/aims_double_server/molecule.in b/examples/clients/ase_client/aims_double_server/molecule.in similarity index 100% rename from examples/ASEClient/aims_double_server/molecule.in rename to examples/clients/ase_client/aims_double_server/molecule.in diff --git a/examples/ASEClient/aims_double_server/run-ase.py b/examples/clients/ase_client/aims_double_server/run-ase.py similarity index 100% rename from examples/ASEClient/aims_double_server/run-ase.py rename to examples/clients/ase_client/aims_double_server/run-ase.py diff --git a/examples/ASEClient/CP2K/init.xyz b/examples/clients/ase_client/cp2k/init.xyz similarity index 100% rename from examples/ASEClient/CP2K/init.xyz rename to examples/clients/ase_client/cp2k/init.xyz diff --git a/examples/ASEClient/CP2K/input.xml b/examples/clients/ase_client/cp2k/input.xml similarity index 100% rename from examples/ASEClient/CP2K/input.xml rename to examples/clients/ase_client/cp2k/input.xml diff --git a/examples/ASEClient/CP2K/run-ase.py b/examples/clients/ase_client/cp2k/run-ase.py similarity index 100% rename from examples/ASEClient/CP2K/run-ase.py rename to examples/clients/ase_client/cp2k/run-ase.py diff --git a/examples/castep/H_C19_LDA_OTF.usp b/examples/clients/castep/H_C19_LDA_OTF.usp similarity index 100% rename from examples/castep/H_C19_LDA_OTF.usp rename to examples/clients/castep/H_C19_LDA_OTF.usp diff --git a/examples/castep/O_C19_LDA_OTF.usp b/examples/clients/castep/O_C19_LDA_OTF.usp similarity index 100% rename from examples/castep/O_C19_LDA_OTF.usp rename to examples/clients/castep/O_C19_LDA_OTF.usp diff --git a/examples/castep/README b/examples/clients/castep/README.md similarity index 90% rename from examples/castep/README rename to examples/clients/castep/README.md index 7da66f5b8..a1ff6da50 100644 --- a/examples/castep/README +++ b/examples/clients/castep/README.md @@ -1,3 +1,6 @@ +CASTEP - i-PI example +===================== + ******************************************************************************* NOTE: The example in this directory is not meant to be physically accurate or reasonable. It is just a quick demonstration to show how to get i-pi and @@ -5,7 +8,8 @@ laptop or workstation etc. ******************************************************************************* - -- Running the CASTEP example -- +Running the CASTEP example +-------------------------- * As long as you have CASTEP v22 or later, then it will run without any need to patch or modify the CASTEP source. @@ -15,9 +19,10 @@ and hostname via the keywords in the CASTEP param file. * A simple launching script has been provided. This will run the example if you type: +```bash ./run_me h2o +``` which will then run 10 steps of NVT PIMD for 1 isolated water molecule in a big box. The script will launch i-pi server and then create a set of sub-directories, 1 per bead, copy the CASTEP input files and then launch the separate CASTEP clients. - diff --git a/examples/castep/h2o.cell b/examples/clients/castep/h2o.cell similarity index 100% rename from examples/castep/h2o.cell rename to examples/clients/castep/h2o.cell diff --git a/examples/castep/h2o.param b/examples/clients/castep/h2o.param similarity index 100% rename from examples/castep/h2o.param rename to examples/clients/castep/h2o.param diff --git a/examples/castep/h2o.xml b/examples/clients/castep/h2o.xml similarity index 100% rename from examples/castep/h2o.xml rename to examples/clients/castep/h2o.xml diff --git a/examples/castep/h2o.xyz b/examples/clients/castep/h2o.xyz similarity index 100% rename from examples/castep/h2o.xyz rename to examples/clients/castep/h2o.xyz diff --git a/examples/castep/run_me b/examples/clients/castep/run_me similarity index 100% rename from examples/castep/run_me rename to examples/clients/castep/run_me diff --git a/examples/cp2k/.gitignore b/examples/clients/cp2k/.gitignore similarity index 100% rename from examples/cp2k/.gitignore rename to examples/clients/cp2k/.gitignore diff --git a/examples/cp2k/Makefile b/examples/clients/cp2k/Makefile similarity index 100% rename from examples/cp2k/Makefile rename to examples/clients/cp2k/Makefile diff --git a/examples/cp2k/README b/examples/clients/cp2k/README.md similarity index 92% rename from examples/cp2k/README rename to examples/clients/cp2k/README.md index 07a7f2d2e..4438cdd31 100644 --- a/examples/cp2k/README +++ b/examples/clients/cp2k/README.md @@ -1,3 +1,6 @@ +CP2K - i-PI example +=================== + ******************************************************************************* NOTE: The examples in this directory correspond to the calculations performed in Ceriotti, More, Manolopoulos, Comp. Phys. Comm. 2013. @@ -6,13 +9,15 @@ are computationally demanding and should not be run on a workstation. ******************************************************************************* - -- Running the CP2K example -- +Running the CP2K example +------------------------ * First, it is necessary to patch and compile CP2K, and create a make.in file containing the path to the cp2k executable, e.g. +``` CP2K:=~/bin/cp2k.popt - +``` ** Run the examples automatically: @@ -21,25 +26,33 @@ CP2K:=~/bin/cp2k.popt self-explanatory -- npt-classical, nvt-classical, npt-piglet, nvt-piglet. To run the NPT PIGLET example, for instance, just type: +```bash $ make npt-piglet +``` * To clean up output files: +```bash $ make clean +``` ** Run the examples manually: * In the main example directory run +```bash $ python path/bin/i-pi input.xml - + ``` + * In another terminal, create up to 4 temporary directories to run cp2k, and launch it from within: - + +```bash $ mkdir run_1 $ cd run_1 $ $CP2K -i ../in.cp2k - + ``` + * Repeat several times to get multiple instances * To run CP2K remotely, you should: diff --git a/examples/cp2k/basis/GTH_BASIS_SETS b/examples/clients/cp2k/basis/GTH_BASIS_SETS similarity index 100% rename from examples/cp2k/basis/GTH_BASIS_SETS rename to examples/clients/cp2k/basis/GTH_BASIS_SETS diff --git a/examples/cp2k/basis/GTH_POTENTIALS b/examples/clients/cp2k/basis/GTH_POTENTIALS similarity index 100% rename from examples/cp2k/basis/GTH_POTENTIALS rename to examples/clients/cp2k/basis/GTH_POTENTIALS diff --git a/examples/cp2k/basis/dftd3.dat b/examples/clients/cp2k/basis/dftd3.dat similarity index 100% rename from examples/cp2k/basis/dftd3.dat rename to examples/clients/cp2k/basis/dftd3.dat diff --git a/examples/cp2k/npt-classical/in.cp2k b/examples/clients/cp2k/npt-classical/in.cp2k similarity index 100% rename from examples/cp2k/npt-classical/in.cp2k rename to examples/clients/cp2k/npt-classical/in.cp2k diff --git a/examples/clients/cp2k/npt-classical/init.xyz b/examples/clients/cp2k/npt-classical/init.xyz new file mode 120000 index 000000000..7d58a4a2b --- /dev/null +++ b/examples/clients/cp2k/npt-classical/init.xyz @@ -0,0 +1 @@ +../../../init_files/water_64.xyz \ No newline at end of file diff --git a/examples/cp2k/npt-classical/input.xml b/examples/clients/cp2k/npt-classical/input.xml similarity index 100% rename from examples/cp2k/npt-classical/input.xml rename to examples/clients/cp2k/npt-classical/input.xml diff --git a/examples/cp2k/npt-piglet/in.cp2k b/examples/clients/cp2k/npt-piglet/in.cp2k similarity index 100% rename from examples/cp2k/npt-piglet/in.cp2k rename to examples/clients/cp2k/npt-piglet/in.cp2k diff --git a/examples/clients/cp2k/npt-piglet/init.xyz b/examples/clients/cp2k/npt-piglet/init.xyz new file mode 120000 index 000000000..7d58a4a2b --- /dev/null +++ b/examples/clients/cp2k/npt-piglet/init.xyz @@ -0,0 +1 @@ +../../../init_files/water_64.xyz \ No newline at end of file diff --git a/examples/cp2k/npt-piglet/input.xml b/examples/clients/cp2k/npt-piglet/input.xml similarity index 100% rename from examples/cp2k/npt-piglet/input.xml rename to examples/clients/cp2k/npt-piglet/input.xml diff --git a/examples/cp2k/nvt-cl/idtau_plot.py b/examples/clients/cp2k/nvt-cl/idtau_plot.py similarity index 100% rename from examples/cp2k/nvt-cl/idtau_plot.py rename to examples/clients/cp2k/nvt-cl/idtau_plot.py diff --git a/examples/cp2k/nvt-cl/in.cp2k b/examples/clients/cp2k/nvt-cl/in.cp2k similarity index 100% rename from examples/cp2k/nvt-cl/in.cp2k rename to examples/clients/cp2k/nvt-cl/in.cp2k diff --git a/examples/cp2k/nvt-cl/init.xyz b/examples/clients/cp2k/nvt-cl/init.xyz similarity index 100% rename from examples/cp2k/nvt-cl/init.xyz rename to examples/clients/cp2k/nvt-cl/init.xyz diff --git a/examples/cp2k/nvt-cl/input.xml b/examples/clients/cp2k/nvt-cl/input.xml similarity index 100% rename from examples/cp2k/nvt-cl/input.xml rename to examples/clients/cp2k/nvt-cl/input.xml diff --git a/examples/cp2k/nvt-classical/in.cp2k b/examples/clients/cp2k/nvt-classical/in.cp2k similarity index 100% rename from examples/cp2k/nvt-classical/in.cp2k rename to examples/clients/cp2k/nvt-classical/in.cp2k diff --git a/examples/clients/cp2k/nvt-classical/init.xyz b/examples/clients/cp2k/nvt-classical/init.xyz new file mode 120000 index 000000000..7d58a4a2b --- /dev/null +++ b/examples/clients/cp2k/nvt-classical/init.xyz @@ -0,0 +1 @@ +../../../init_files/water_64.xyz \ No newline at end of file diff --git a/examples/cp2k/nvt-classical/input.xml b/examples/clients/cp2k/nvt-classical/input.xml similarity index 100% rename from examples/cp2k/nvt-classical/input.xml rename to examples/clients/cp2k/nvt-classical/input.xml diff --git a/examples/cp2k/nvt-piglet/in.cp2k b/examples/clients/cp2k/nvt-piglet/in.cp2k similarity index 100% rename from examples/cp2k/nvt-piglet/in.cp2k rename to examples/clients/cp2k/nvt-piglet/in.cp2k diff --git a/examples/clients/cp2k/nvt-piglet/init.xyz b/examples/clients/cp2k/nvt-piglet/init.xyz new file mode 120000 index 000000000..7d58a4a2b --- /dev/null +++ b/examples/clients/cp2k/nvt-piglet/init.xyz @@ -0,0 +1 @@ +../../../init_files/water_64.xyz \ No newline at end of file diff --git a/examples/cp2k/nvt-piglet/input.xml b/examples/clients/cp2k/nvt-piglet/input.xml similarity index 100% rename from examples/cp2k/nvt-piglet/input.xml rename to examples/clients/cp2k/nvt-piglet/input.xml diff --git a/examples/dftb/Makefile b/examples/clients/dftb/Makefile similarity index 100% rename from examples/dftb/Makefile rename to examples/clients/dftb/Makefile diff --git a/examples/dftb/README.md b/examples/clients/dftb/README.md similarity index 92% rename from examples/dftb/README.md rename to examples/clients/dftb/README.md index f6fb34755..9b70dabea 100755 --- a/examples/dftb/README.md +++ b/examples/clients/dftb/README.md @@ -11,24 +11,34 @@ Running the examples Compile DFTB+ and create make.in file containing the path to dftb+ executable, e.g. +```bash DFTB:=~/bin/dftb+ +``` * Run an example automatically, type for instance: +```bash $ make zundel +``` or To clean up output files: +```bash $ make clean +``` * Run an example manually: In the example directory run +```bash $ python path/src/i-pi input.xml +``` In another terminal launch dftb+: +```bash $ path/dftb+ +``` diff --git a/examples/dftb/c18s4/c6.gen b/examples/clients/dftb/c18s4/c6.gen similarity index 100% rename from examples/dftb/c18s4/c6.gen rename to examples/clients/dftb/c18s4/c6.gen diff --git a/examples/dftb/c18s4/c6.xyz b/examples/clients/dftb/c18s4/c6.xyz similarity index 100% rename from examples/dftb/c18s4/c6.xyz rename to examples/clients/dftb/c18s4/c6.xyz diff --git a/examples/dftb/c18s4/dftb_in.hsd b/examples/clients/dftb/c18s4/dftb_in.hsd similarity index 100% rename from examples/dftb/c18s4/dftb_in.hsd rename to examples/clients/dftb/c18s4/dftb_in.hsd diff --git a/examples/dftb/c18s4/init.gen b/examples/clients/dftb/c18s4/init.gen similarity index 100% rename from examples/dftb/c18s4/init.gen rename to examples/clients/dftb/c18s4/init.gen diff --git a/examples/dftb/c18s4/init.xyz b/examples/clients/dftb/c18s4/init.xyz similarity index 100% rename from examples/dftb/c18s4/init.xyz rename to examples/clients/dftb/c18s4/init.xyz diff --git a/examples/dftb/c18s4/input-md.xml b/examples/clients/dftb/c18s4/input-md.xml similarity index 100% rename from examples/dftb/c18s4/input-md.xml rename to examples/clients/dftb/c18s4/input-md.xml diff --git a/examples/dftb/c18s4/input.xml b/examples/clients/dftb/c18s4/input.xml similarity index 100% rename from examples/dftb/c18s4/input.xml rename to examples/clients/dftb/c18s4/input.xml diff --git a/examples/dftb/dftb-param/C-C.skf b/examples/clients/dftb/dftb-param/C-C.skf similarity index 100% rename from examples/dftb/dftb-param/C-C.skf rename to examples/clients/dftb/dftb-param/C-C.skf diff --git a/examples/dftb/dftb-param/C-H.skf b/examples/clients/dftb/dftb-param/C-H.skf similarity index 100% rename from examples/dftb/dftb-param/C-H.skf rename to examples/clients/dftb/dftb-param/C-H.skf diff --git a/examples/dftb/dftb-param/C-S.skf b/examples/clients/dftb/dftb-param/C-S.skf similarity index 100% rename from examples/dftb/dftb-param/C-S.skf rename to examples/clients/dftb/dftb-param/C-S.skf diff --git a/examples/dftb/dftb-param/H-C.skf b/examples/clients/dftb/dftb-param/H-C.skf similarity index 100% rename from examples/dftb/dftb-param/H-C.skf rename to 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examples/dftb/dftb-param/O-H.skf rename to examples/clients/dftb/dftb-param/O-H.skf diff --git a/examples/dftb/dftb-param/O-O.skf b/examples/clients/dftb/dftb-param/O-O.skf similarity index 100% rename from examples/dftb/dftb-param/O-O.skf rename to examples/clients/dftb/dftb-param/O-O.skf diff --git a/examples/dftb/dftb-param/README b/examples/clients/dftb/dftb-param/README similarity index 100% rename from examples/dftb/dftb-param/README rename to examples/clients/dftb/dftb-param/README diff --git a/examples/dftb/dftb-param/S-C.skf b/examples/clients/dftb/dftb-param/S-C.skf similarity index 100% rename from examples/dftb/dftb-param/S-C.skf rename to examples/clients/dftb/dftb-param/S-C.skf diff --git a/examples/dftb/dftb-param/S-H.skf b/examples/clients/dftb/dftb-param/S-H.skf similarity index 100% rename from examples/dftb/dftb-param/S-H.skf rename to examples/clients/dftb/dftb-param/S-H.skf diff --git a/examples/dftb/dftb-param/S-S.skf b/examples/clients/dftb/dftb-param/S-S.skf similarity index 100% rename from examples/dftb/dftb-param/S-S.skf rename to examples/clients/dftb/dftb-param/S-S.skf diff --git a/examples/dftb/zundel/dftb_in.hsd b/examples/clients/dftb/zundel/dftb_in.hsd similarity index 100% rename from examples/dftb/zundel/dftb_in.hsd rename to examples/clients/dftb/zundel/dftb_in.hsd diff --git a/examples/dftb/zundel/init.xyz b/examples/clients/dftb/zundel/init.xyz similarity index 100% rename from examples/dftb/zundel/init.xyz rename to examples/clients/dftb/zundel/init.xyz diff --git a/examples/dftb/zundel/input.xml b/examples/clients/dftb/zundel/input.xml similarity index 100% rename from examples/dftb/zundel/input.xml rename to examples/clients/dftb/zundel/input.xml diff --git a/examples/ffsgdml/README.rst b/examples/clients/ffsgdml/README.rst similarity index 100% rename from examples/ffsgdml/README.rst rename to examples/clients/ffsgdml/README.rst diff --git a/examples/clients/ffsgdml/benzene-pimd.10/benzene.xyz b/examples/clients/ffsgdml/benzene-pimd.10/benzene.xyz new file mode 120000 index 000000000..412020748 --- /dev/null +++ b/examples/clients/ffsgdml/benzene-pimd.10/benzene.xyz @@ -0,0 +1 @@ +../../../init_files/benzene.xyz \ No newline at end of file diff --git a/examples/ffsgdml/benzene-pimd.10/input.xml b/examples/clients/ffsgdml/benzene-pimd.10/input.xml similarity index 94% rename from examples/ffsgdml/benzene-pimd.10/input.xml rename to examples/clients/ffsgdml/benzene-pimd.10/input.xml index eae5e7918..598bd7480 100755 --- a/examples/ffsgdml/benzene-pimd.10/input.xml +++ b/examples/clients/ffsgdml/benzene-pimd.10/input.xml @@ -12,7 +12,7 @@ - ../molecules/benzene.xyz + benzene.xyz [200.0, 0.0, 0.0, 0.0, 200.0, 0.0, 0.0, 0.0, 200.0 ] diff --git a/examples/clients/ffsgdml/benzene-scpimd.10/benzene.xyz b/examples/clients/ffsgdml/benzene-scpimd.10/benzene.xyz new file mode 120000 index 000000000..412020748 --- /dev/null +++ b/examples/clients/ffsgdml/benzene-scpimd.10/benzene.xyz @@ -0,0 +1 @@ +../../../init_files/benzene.xyz \ No newline at end of file diff --git a/examples/ffsgdml/benzene-scpimd.10/input.xml b/examples/clients/ffsgdml/benzene-scpimd.10/input.xml similarity index 94% rename from examples/ffsgdml/benzene-scpimd.10/input.xml rename to examples/clients/ffsgdml/benzene-scpimd.10/input.xml index bb52074ea..591fa9554 100755 --- a/examples/ffsgdml/benzene-scpimd.10/input.xml +++ b/examples/clients/ffsgdml/benzene-scpimd.10/input.xml @@ -12,7 +12,7 @@ - ../molecules/benzene.xyz + benzene.xyz [200.0, 0.0, 0.0, 0.0, 200.0, 0.0, 0.0, 0.0, 200.0 ] diff --git a/examples/ffsgdml/sGDML_models/benzene.DFT.PBE-TS.npz b/examples/clients/ffsgdml/sGDML_models/benzene.DFT.PBE-TS.npz similarity index 100% rename from examples/ffsgdml/sGDML_models/benzene.DFT.PBE-TS.npz rename to examples/clients/ffsgdml/sGDML_models/benzene.DFT.PBE-TS.npz diff --git a/examples/clients/fhi-aims/README.md b/examples/clients/fhi-aims/README.md new file mode 100644 index 000000000..45d9c252e --- /dev/null +++ b/examples/clients/fhi-aims/README.md @@ -0,0 +1,7 @@ +FHI-aims - i-PI example +======================= + +This folder contains several examples of how to use i-PI together +with the FHI-aims client (https://fhi-aims.org/) + +The default compilation settings within FHI-aims support its use as a client with i-PI. diff --git a/examples/fhi-aims/h2o-geop-fixatoms/control.in b/examples/clients/fhi-aims/h2o-geop-fixatoms/control.in similarity index 100% rename from examples/fhi-aims/h2o-geop-fixatoms/control.in rename to examples/clients/fhi-aims/h2o-geop-fixatoms/control.in diff --git a/examples/fhi-aims/h2o-geop-fixatoms/geometry.initial.in b/examples/clients/fhi-aims/h2o-geop-fixatoms/geometry.initial.in similarity index 100% rename from examples/fhi-aims/h2o-geop-fixatoms/geometry.initial.in rename to examples/clients/fhi-aims/h2o-geop-fixatoms/geometry.initial.in diff --git a/examples/fhi-aims/h2o-geop-fixatoms/init.xyz b/examples/clients/fhi-aims/h2o-geop-fixatoms/init.xyz similarity index 100% rename from examples/fhi-aims/h2o-geop-fixatoms/init.xyz rename to examples/clients/fhi-aims/h2o-geop-fixatoms/init.xyz diff --git a/examples/fhi-aims/h2o-geop-fixatoms/input.template.xml b/examples/clients/fhi-aims/h2o-geop-fixatoms/input.template.xml similarity index 100% rename from examples/fhi-aims/h2o-geop-fixatoms/input.template.xml rename to examples/clients/fhi-aims/h2o-geop-fixatoms/input.template.xml diff --git a/examples/fhi-aims/h2o-geop-fixatoms/run-test.sh b/examples/clients/fhi-aims/h2o-geop-fixatoms/run-test.sh similarity index 100% rename from examples/fhi-aims/h2o-geop-fixatoms/run-test.sh rename to examples/clients/fhi-aims/h2o-geop-fixatoms/run-test.sh diff --git a/examples/fhi-aims/h2o-npt/aims_control.in b/examples/clients/fhi-aims/h2o-npt/control.in similarity index 100% rename from examples/fhi-aims/h2o-npt/aims_control.in rename to examples/clients/fhi-aims/h2o-npt/control.in diff --git a/examples/fhi-aims/h2o-npt/aims_geometry.in b/examples/clients/fhi-aims/h2o-npt/geometry.in similarity index 100% rename from examples/fhi-aims/h2o-npt/aims_geometry.in rename to examples/clients/fhi-aims/h2o-npt/geometry.in diff --git a/examples/clients/fhi-aims/h2o-npt/init.xyz b/examples/clients/fhi-aims/h2o-npt/init.xyz new file mode 120000 index 000000000..0a9d70f5b --- /dev/null +++ b/examples/clients/fhi-aims/h2o-npt/init.xyz @@ -0,0 +1 @@ +../../../init_files/h2o_48.xyz \ No newline at end of file diff --git a/examples/fhi-aims/h2o-npt/input.xml b/examples/clients/fhi-aims/h2o-npt/input.xml similarity index 97% rename from examples/fhi-aims/h2o-npt/input.xml rename to examples/clients/fhi-aims/h2o-npt/input.xml index 3969dde80..6183c0b22 100644 --- a/examples/fhi-aims/h2o-npt/input.xml +++ b/examples/clients/fhi-aims/h2o-npt/input.xml @@ -20,7 +20,7 @@ - init.pdb + init.xyz 300 diff --git a/examples/fhi-aims/zundel/aims_control.in b/examples/clients/fhi-aims/zundel/control.in similarity index 100% rename from examples/fhi-aims/zundel/aims_control.in rename to examples/clients/fhi-aims/zundel/control.in diff --git a/examples/fhi-aims/zundel/aims_geometry.in b/examples/clients/fhi-aims/zundel/geometry.in similarity index 100% rename from examples/fhi-aims/zundel/aims_geometry.in rename to examples/clients/fhi-aims/zundel/geometry.in diff --git a/examples/clients/fhi-aims/zundel/init.xyz b/examples/clients/fhi-aims/zundel/init.xyz new file mode 120000 index 000000000..9a738f92a --- /dev/null +++ b/examples/clients/fhi-aims/zundel/init.xyz @@ -0,0 +1 @@ +../../../init_files/zundel.xyz \ No newline at end of file diff --git a/examples/fhi-aims/zundel/input.xml b/examples/clients/fhi-aims/zundel/input.xml similarity index 100% rename from examples/fhi-aims/zundel/input.xml rename to examples/clients/fhi-aims/zundel/input.xml diff --git a/examples/clients/lammps/README.md b/examples/clients/lammps/README.md new file mode 100644 index 000000000..709bf38af --- /dev/null +++ b/examples/clients/lammps/README.md @@ -0,0 +1,17 @@ + - client: Lammps (https://www.lammps.org) + + The command to inform lammps that it will run as client code is: + ``` + fix ID group-ID ipi address port [unix] [reset] + ``` + + where + ID, group-ID are documented in fix command + ipi = style name of this fix command + address = internet address (FQDN or IP), or UNIX socket name + port = port number (ignored for UNIX sockets) + keyword = unix or reset + unix args = none = use a unix socket + reset args = none = reset electrostatics at each call + + Check a more detailed documentation at https://docs.lammps.org/fix_ipi.html diff --git a/examples/lammps/h2o-cavmd/data.lmp b/examples/clients/lammps/h2o-pimd.4/data.lmp similarity index 100% rename from examples/lammps/h2o-cavmd/data.lmp rename to examples/clients/lammps/h2o-pimd.4/data.lmp diff --git a/examples/lammps/h2o-pimd.4/in.lmp b/examples/clients/lammps/h2o-pimd.4/in.lmp similarity index 100% rename from examples/lammps/h2o-pimd.4/in.lmp rename to examples/clients/lammps/h2o-pimd.4/in.lmp diff --git a/examples/lammps/h2o-pimd.4/input.xml b/examples/clients/lammps/h2o-pimd.4/input.xml similarity index 100% rename from examples/lammps/h2o-pimd.4/input.xml rename to examples/clients/lammps/h2o-pimd.4/input.xml diff --git a/examples/pes/qtip4pf/h2o-piglet/water_216.xyz b/examples/clients/lammps/h2o-pimd.4/water_216.xyz similarity index 100% rename from examples/pes/qtip4pf/h2o-piglet/water_216.xyz rename to examples/clients/lammps/h2o-pimd.4/water_216.xyz diff --git a/examples/clients/librascal/README.md b/examples/clients/librascal/README.md new file mode 100644 index 000000000..5d587e913 --- /dev/null +++ b/examples/clients/librascal/README.md @@ -0,0 +1,20 @@ +librascal - i-PI example +======================== + +Run a simulation of the Zundel cation using a ML potential based on +SOAP features and Gaussian processes/KRR. The potential is obtained +using [librascal](https://github.com/cosmo-epfl/librascal) for fitting, and +a dedicated interface to compute energy and forces, still using librascal. +The potential can be trained using an example in the librascal source +tree, or fetched as + +```bash +wget https://zenodo.org/record/7927211/files/zundel_model.json +``` + +After having obtained the potential file, the example can be run as usual + +```bash +i-pi input.xml & +i-pi-py_driver -m rascal -a zundel -u -o zundel_model.json,h5o2+.extxyz +``` diff --git a/examples/librascal/h5o2+.extxyz b/examples/clients/librascal/h5o2+.extxyz similarity index 100% rename from examples/librascal/h5o2+.extxyz rename to examples/clients/librascal/h5o2+.extxyz diff --git a/examples/clients/librascal/h5o2+.xyz b/examples/clients/librascal/h5o2+.xyz new file mode 120000 index 000000000..3fa75563d --- /dev/null +++ b/examples/clients/librascal/h5o2+.xyz @@ -0,0 +1 @@ +../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/librascal/input.xml b/examples/clients/librascal/input.xml similarity index 100% rename from examples/librascal/input.xml rename to examples/clients/librascal/input.xml diff --git a/examples/qespresso/Makefile b/examples/clients/qespresso/Makefile similarity index 100% rename from examples/qespresso/Makefile rename to examples/clients/qespresso/Makefile diff --git a/examples/qespresso/README b/examples/clients/qespresso/README.md similarity index 67% rename from examples/qespresso/README rename to examples/clients/qespresso/README.md index f1d728340..60804d27a 100644 --- a/examples/qespresso/README +++ b/examples/clients/qespresso/README.md @@ -1,3 +1,6 @@ +Quantum-ESPRESSO - i-PI example +=============================== + ******************************************************************************* NOTE: These examples are provided as a template to use i-pi and quantum Espresso, and are designed to run (relatively) quickly on a normal @@ -6,17 +9,20 @@ in production calculations. ******************************************************************************* - -- Running the q-Espresso example -- +Running the q-Espresso example +------------------------------ - * First, it is necessary to patch and compile q-Espresso, and create a make.in + * First, it is necessary to compile q-e, and create a make.in file containing the path to pw.x, e.g. +```bash PW:=~/bin/pw.x +``` * Next, source the env.sh file in the i-pi root. ```bash -$ source i-pi-root/env.sh +source i-pi-root/env.sh ``` @@ -24,38 +30,53 @@ $ source i-pi-root/env.sh * To run the water example, just type: -$ make h2o +```bash +make h2o +``` * To run the lithium example, just type - -$ make li4 - * To run one of the other example, just type +```bash +make li4 +``` -$ make + * To run one of the other examples, just type - * To clean up output files: +```bash +make +``` -$ make clean + * To clean up output files: +```bash +make clean +``` ** Run the examples manually: - * In the main example directory run + * Run i-PI in the main example directory + +```bash +python ipi-root/bin/i-pi lithium.xml +``` -$ python ipi-root/bin/i-pi lithium.xml - * In another terminal, create up to 8 temporary directories to run pw.x, and launch it from within: - -$ mkdir run_1 -$ cd run_1 -$ $PW --ipi localhost:3141 < ../h2o_pw.in - + +```bash +mkdir run_1 +cd run_1 +$PW --ipi localhost:3141 < ../h2o_pw.in +``` + +It is important to run client instances in separate folders because QE +uses heavily the disk to store temporary files, which can mess up the +execution. + * Repeat several times to get multiple instances - * To run q-Espresso remotely, you should: +* To run q-Espresso remotely, you should: 1. make sure that the machine you run i-pi on has a port accessible from outside 2. change the option in lithium.xml so that
points diff --git a/examples/qespresso/dia-npt-classical/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia-npt-classical/C.pbe-rrkjus.UPF similarity index 100% rename from examples/qespresso/dia-npt-classical/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia-npt-classical/C.pbe-rrkjus.UPF diff --git a/examples/qespresso/dia-npt-classical/init.xyz b/examples/clients/qespresso/dia-npt-classical/init.xyz similarity index 100% rename from examples/qespresso/dia-npt-classical/init.xyz rename to examples/clients/qespresso/dia-npt-classical/init.xyz diff --git a/examples/qespresso/dia-npt-classical/input.xml b/examples/clients/qespresso/dia-npt-classical/input.xml similarity index 100% rename from examples/qespresso/dia-npt-classical/input.xml rename to examples/clients/qespresso/dia-npt-classical/input.xml diff --git a/examples/qespresso/dia-npt-classical/pw.in b/examples/clients/qespresso/dia-npt-classical/pw.in similarity index 100% rename from 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100% rename from examples/qespresso/dia-npt-pimd.4/pw.in rename to examples/clients/qespresso/dia-npt-pimd.4/pw.in diff --git a/examples/qespresso/dia_big-npt-classical/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia_big-npt-classical/C.pbe-rrkjus.UPF similarity index 100% rename from examples/qespresso/dia_big-npt-classical/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia_big-npt-classical/C.pbe-rrkjus.UPF diff --git a/examples/qespresso/dia_big-npt-classical/init.xyz b/examples/clients/qespresso/dia_big-npt-classical/init.xyz similarity index 100% rename from examples/qespresso/dia_big-npt-classical/init.xyz rename to examples/clients/qespresso/dia_big-npt-classical/init.xyz diff --git a/examples/qespresso/dia_big-npt-classical/input.xml b/examples/clients/qespresso/dia_big-npt-classical/input.xml similarity index 100% rename from examples/qespresso/dia_big-npt-classical/input.xml rename to examples/clients/qespresso/dia_big-npt-classical/input.xml diff --git a/examples/qespresso/dia_big-npt-classical/pw.in b/examples/clients/qespresso/dia_big-npt-classical/pw.in similarity index 100% rename from examples/qespresso/dia_big-npt-classical/pw.in rename to examples/clients/qespresso/dia_big-npt-classical/pw.in diff --git a/examples/qespresso/dia_big-npt-pimd.4/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia_big-npt-pimd.4/C.pbe-rrkjus.UPF similarity index 100% rename from examples/qespresso/dia_big-npt-pimd.4/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia_big-npt-pimd.4/C.pbe-rrkjus.UPF diff --git a/examples/qespresso/dia_big-npt-pimd.4/init.xyz b/examples/clients/qespresso/dia_big-npt-pimd.4/init.xyz similarity index 100% rename from examples/qespresso/dia_big-npt-pimd.4/init.xyz rename to examples/clients/qespresso/dia_big-npt-pimd.4/init.xyz diff --git a/examples/qespresso/dia_big-npt-pimd.4/input.xml b/examples/clients/qespresso/dia_big-npt-pimd.4/input.xml similarity index 100% rename from examples/qespresso/dia_big-npt-pimd.4/input.xml rename to examples/clients/qespresso/dia_big-npt-pimd.4/input.xml diff --git a/examples/qespresso/dia_big-npt-pimd.4/pw.in b/examples/clients/qespresso/dia_big-npt-pimd.4/pw.in similarity index 100% rename from examples/qespresso/dia_big-npt-pimd.4/pw.in rename to examples/clients/qespresso/dia_big-npt-pimd.4/pw.in diff --git a/examples/qespresso/h2o/H.pbe-rrkjus.UPF b/examples/clients/qespresso/h2o/H.pbe-rrkjus.UPF similarity index 100% rename from examples/qespresso/h2o/H.pbe-rrkjus.UPF rename to examples/clients/qespresso/h2o/H.pbe-rrkjus.UPF diff --git a/examples/qespresso/h2o/O.pbe-rrkjus.UPF b/examples/clients/qespresso/h2o/O.pbe-rrkjus.UPF similarity index 100% rename from examples/qespresso/h2o/O.pbe-rrkjus.UPF rename to examples/clients/qespresso/h2o/O.pbe-rrkjus.UPF diff --git a/examples/qespresso/h2o/init.xyz b/examples/clients/qespresso/h2o/init.xyz similarity index 100% rename from examples/qespresso/h2o/init.xyz rename to examples/clients/qespresso/h2o/init.xyz diff --git a/examples/qespresso/h2o/input.xml b/examples/clients/qespresso/h2o/input.xml similarity index 100% rename from examples/qespresso/h2o/input.xml rename to examples/clients/qespresso/h2o/input.xml diff --git a/examples/qespresso/h2o/pw.in b/examples/clients/qespresso/h2o/pw.in similarity index 100% rename from examples/qespresso/h2o/pw.in rename to examples/clients/qespresso/h2o/pw.in diff --git a/examples/qespresso/li4/Li.pbe-tm.UPF b/examples/clients/qespresso/li4/Li.pbe-tm.UPF similarity index 100% rename from examples/qespresso/li4/Li.pbe-tm.UPF rename to examples/clients/qespresso/li4/Li.pbe-tm.UPF diff --git a/examples/qespresso/li4/init.xyz b/examples/clients/qespresso/li4/init.xyz similarity index 100% rename from examples/qespresso/li4/init.xyz rename to examples/clients/qespresso/li4/init.xyz diff --git a/examples/qespresso/li4/input.xml b/examples/clients/qespresso/li4/input.xml similarity index 100% rename from examples/qespresso/li4/input.xml rename to examples/clients/qespresso/li4/input.xml diff --git a/examples/qespresso/li4/pw.in b/examples/clients/qespresso/li4/pw.in similarity index 100% rename from examples/qespresso/li4/pw.in rename to examples/clients/qespresso/li4/pw.in diff --git a/examples/VASP/Makefile b/examples/clients/vasp/Makefile similarity index 100% rename from examples/VASP/Makefile rename to examples/clients/vasp/Makefile diff --git a/examples/VASP/README b/examples/clients/vasp/README.md similarity index 100% rename from examples/VASP/README rename to examples/clients/vasp/README.md diff --git a/examples/VASP/dia-npt-pimd-vasp/INCAR b/examples/clients/vasp/dia-npt-pimd-vasp/INCAR similarity index 100% rename from examples/VASP/dia-npt-pimd-vasp/INCAR rename to examples/clients/vasp/dia-npt-pimd-vasp/INCAR diff --git a/examples/VASP/dia-npt-pimd-vasp/KPOINTS b/examples/clients/vasp/dia-npt-pimd-vasp/KPOINTS similarity index 100% rename from examples/VASP/dia-npt-pimd-vasp/KPOINTS rename to examples/clients/vasp/dia-npt-pimd-vasp/KPOINTS diff --git a/examples/VASP/dia-npt-pimd-vasp/POSCAR b/examples/clients/vasp/dia-npt-pimd-vasp/POSCAR similarity index 100% rename from examples/VASP/dia-npt-pimd-vasp/POSCAR rename to examples/clients/vasp/dia-npt-pimd-vasp/POSCAR diff --git a/examples/VASP/dia-npt-pimd-vasp/POTCAR b/examples/clients/vasp/dia-npt-pimd-vasp/POTCAR similarity index 100% rename from examples/VASP/dia-npt-pimd-vasp/POTCAR rename to examples/clients/vasp/dia-npt-pimd-vasp/POTCAR diff --git a/examples/VASP/dia-npt-pimd-vasp/init.xyz b/examples/clients/vasp/dia-npt-pimd-vasp/init.xyz similarity index 100% rename from examples/VASP/dia-npt-pimd-vasp/init.xyz rename to examples/clients/vasp/dia-npt-pimd-vasp/init.xyz diff --git a/examples/VASP/dia-npt-pimd-vasp/input.xml b/examples/clients/vasp/dia-npt-pimd-vasp/input.xml similarity index 100% rename from examples/VASP/dia-npt-pimd-vasp/input.xml rename to examples/clients/vasp/dia-npt-pimd-vasp/input.xml diff --git a/examples/VASP/patch_vasp.py b/examples/clients/vasp/patch_vasp.py similarity index 100% rename from examples/VASP/patch_vasp.py rename to examples/clients/vasp/patch_vasp.py diff --git a/examples/VASP/vasp.5.4.4-ipi.patch b/examples/clients/vasp/vasp.5.4.4-ipi.patch similarity index 100% rename from examples/VASP/vasp.5.4.4-ipi.patch rename to examples/clients/vasp/vasp.5.4.4-ipi.patch diff --git a/examples/VASP/vasp.6.2.1-ipi.patch b/examples/clients/vasp/vasp.6.2.1-ipi.patch similarity index 100% rename from examples/VASP/vasp.6.2.1-ipi.patch rename to examples/clients/vasp/vasp.6.2.1-ipi.patch diff --git a/examples/VASP/vasp.6.3.0-ipi.patch b/examples/clients/vasp/vasp.6.3.0-ipi.patch similarity index 100% rename from examples/VASP/vasp.6.3.0-ipi.patch rename to examples/clients/vasp/vasp.6.3.0-ipi.patch diff --git a/examples/VASP/water-1-npt-md-vasp/INCAR b/examples/clients/vasp/water-1-npt-md-vasp/INCAR similarity index 100% rename from examples/VASP/water-1-npt-md-vasp/INCAR rename to examples/clients/vasp/water-1-npt-md-vasp/INCAR diff --git a/examples/VASP/water-1-npt-md-vasp/POSCAR b/examples/clients/vasp/water-1-npt-md-vasp/POSCAR similarity index 100% rename from examples/VASP/water-1-npt-md-vasp/POSCAR rename to examples/clients/vasp/water-1-npt-md-vasp/POSCAR diff --git a/examples/VASP/water-1-npt-md-vasp/POTCAR b/examples/clients/vasp/water-1-npt-md-vasp/POTCAR similarity index 100% rename from examples/VASP/water-1-npt-md-vasp/POTCAR rename to examples/clients/vasp/water-1-npt-md-vasp/POTCAR diff --git a/examples/VASP/water-1-npt-md-vasp/init.xyz b/examples/clients/vasp/water-1-npt-md-vasp/init.xyz similarity index 100% rename from examples/VASP/water-1-npt-md-vasp/init.xyz rename to examples/clients/vasp/water-1-npt-md-vasp/init.xyz diff --git a/examples/VASP/water-1-npt-md-vasp/input.xml b/examples/clients/vasp/water-1-npt-md-vasp/input.xml similarity index 100% rename from examples/VASP/water-1-npt-md-vasp/input.xml rename to examples/clients/vasp/water-1-npt-md-vasp/input.xml diff --git a/examples/yaff/Makefile b/examples/clients/yaff/Makefile similarity index 100% rename from examples/yaff/Makefile rename to examples/clients/yaff/Makefile diff --git a/examples/yaff/README b/examples/clients/yaff/README.md similarity index 100% rename from examples/yaff/README rename to examples/clients/yaff/README.md diff --git a/examples/yaff/mil53_ffsocket/init.chk b/examples/clients/yaff/mil53_ffsocket/init.chk similarity index 100% rename from examples/yaff/mil53_ffsocket/init.chk rename to examples/clients/yaff/mil53_ffsocket/init.chk diff --git a/examples/yaff/mil53_ffsocket/init.xyz b/examples/clients/yaff/mil53_ffsocket/init.xyz similarity index 100% rename from examples/yaff/mil53_ffsocket/init.xyz rename to examples/clients/yaff/mil53_ffsocket/init.xyz diff --git a/examples/yaff/mil53_ffsocket/input.xml b/examples/clients/yaff/mil53_ffsocket/input.xml similarity index 100% rename from examples/yaff/mil53_ffsocket/input.xml rename to examples/clients/yaff/mil53_ffsocket/input.xml diff --git a/examples/yaff/mil53_ffsocket/pars.txt b/examples/clients/yaff/mil53_ffsocket/pars.txt similarity index 100% rename from examples/yaff/mil53_ffsocket/pars.txt rename to examples/clients/yaff/mil53_ffsocket/pars.txt diff --git a/examples/yaff/mil53_ffsocket/run.py b/examples/clients/yaff/mil53_ffsocket/run.py similarity index 100% rename from examples/yaff/mil53_ffsocket/run.py rename to examples/clients/yaff/mil53_ffsocket/run.py diff --git a/examples/yaff/mil53_ffsocket/yaffdriver.py b/examples/clients/yaff/mil53_ffsocket/yaffdriver.py similarity index 100% rename from examples/yaff/mil53_ffsocket/yaffdriver.py rename to examples/clients/yaff/mil53_ffsocket/yaffdriver.py diff --git a/examples/yaff/mil53_ffyaff/init.chk b/examples/clients/yaff/mil53_ffyaff/init.chk similarity index 100% rename from examples/yaff/mil53_ffyaff/init.chk rename to examples/clients/yaff/mil53_ffyaff/init.chk diff --git a/examples/yaff/mil53_ffyaff/init.xyz b/examples/clients/yaff/mil53_ffyaff/init.xyz similarity index 100% rename from examples/yaff/mil53_ffyaff/init.xyz rename to examples/clients/yaff/mil53_ffyaff/init.xyz diff --git a/examples/yaff/mil53_ffyaff/input.xml b/examples/clients/yaff/mil53_ffyaff/input.xml similarity index 100% rename from examples/yaff/mil53_ffyaff/input.xml rename to examples/clients/yaff/mil53_ffyaff/input.xml diff --git a/examples/yaff/mil53_ffyaff/pars.txt b/examples/clients/yaff/mil53_ffyaff/pars.txt similarity index 100% rename from examples/yaff/mil53_ffyaff/pars.txt rename to examples/clients/yaff/mil53_ffyaff/pars.txt diff --git a/examples/cp2k/npt-classical/init.xyz b/examples/cp2k/npt-classical/init.xyz deleted file mode 100644 index 790ac92e1..000000000 --- a/examples/cp2k/npt-classical/init.xyz +++ /dev/null @@ -1,194 +0,0 @@ - 192 -positions{angstrom} CELL{H}: 1.96756644e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96756644e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96756644e+01 cell{atomic_unit} - O 11.18136 -7.24116 6.42199 - H 11.31672 -7.89411 5.71998 - H 11.94205 -7.06097 7.01033 - O 2.78582 1.60883 1.56485 - H 2.45814 1.98676 2.52844 - H 3.72449 1.60021 1.79886 - O 4.06425 1.21834 6.13650 - H 4.52259 0.84151 5.38020 - H 3.73582 0.62974 6.86168 - O -5.85212 -1.78980 -1.47238 - H -5.90795 -2.64483 -2.11048 - H -6.81342 -1.58626 -1.68821 - O -0.69190 1.48298 4.64653 - H -0.57700 1.71944 5.58467 - H -1.16810 2.29631 4.29351 - O 9.78623 -1.22461 5.88911 - H 9.05533 -0.91721 5.33231 - H 10.59603 -1.00085 5.39957 - O 1.78731 -5.40285 -2.77723 - H 2.33162 -5.12910 -2.00467 - H 0.89681 -5.12748 -2.70535 - O -2.75590 -8.62956 -0.10520 - H -2.53979 -8.69428 -1.07891 - H -2.75324 -7.69016 0.12631 - O 9.87767 -4.00367 7.00969 - H 9.30537 -3.91345 7.71858 - H 9.86640 -3.07612 6.67277 - O 1.36270 2.71836 3.60327 - H 0.90987 3.43987 3.16458 - H 0.69390 2.17126 4.04330 - O 7.35720 -5.27057 -1.72224 - H 8.03476 -6.10104 -1.79227 - H 6.40744 -5.61367 -2.01308 - O 7.59285 -3.91299 1.89032 - H 6.71605 -4.09193 1.42394 - H 7.44293 -4.07392 2.84248 - O -0.53502 -7.32429 -1.57639 - H 0.08940 -6.74166 -2.03905 - H -0.92479 -7.79351 -2.35343 - O 6.33684 6.38743 -5.76835 - H 5.27875 6.21603 -5.54541 - H 6.28403 7.30291 -6.28440 - O 4.69882 -1.31516 6.09464 - H 4.31123 -1.15051 5.12558 - H 4.03848 -1.19721 6.76146 - O 3.70821 -4.04859 4.85959 - H 3.88830 -4.26209 3.90588 - H 3.41156 -4.85543 5.33543 - O 4.25159 -7.25513 3.40025 - H 3.80863 -6.84649 4.18355 - H 4.58665 -8.16468 3.69969 - O 2.85185 -0.22288 -0.08384 - H 2.30198 0.32795 0.57462 - H 3.49964 0.50183 -0.31096 - O 0.71578 0.75467 -1.03772 - H 0.48930 1.73621 -0.79676 - H -0.11147 0.47379 -1.50236 - O 3.86173 -5.86884 0.83708 - H 3.02686 -6.20624 0.38164 - H 3.60762 -6.18672 1.72461 - O -2.65909 1.61105 2.65709 - H -2.81796 1.41394 1.66795 - H -2.90099 2.59787 2.79689 - O 8.58320 -0.93140 3.69116 - H 8.51457 -1.71811 3.08024 - H 9.40919 -0.52395 3.22850 - O 2.00819 -1.77043 1.77406 - H 1.71599 -2.29317 2.51221 - H 2.88786 -2.15737 1.53734 - O -1.21196 4.38114 0.57505 - H -1.88725 5.08448 0.43844 - H -1.31330 3.95262 -0.28572 - O 6.62006 -6.28562 3.52156 - H 6.70557 -5.37221 4.07543 - H 5.67024 -6.53243 3.51712 - O 4.55162 -4.02218 2.45618 - H 4.78639 -3.09848 2.15965 - H 3.76492 -4.29938 1.84435 - O -1.58811 -3.45511 4.54425 - H -2.07874 -3.09246 5.28050 - H -0.94080 -4.03592 4.85498 - O 0.63844 5.84407 -0.58258 - H 0.33058 6.12957 0.29606 - H 1.44170 6.38939 -0.65771 - O 13.89937 3.85311 -4.62853 - H 13.58234 2.94223 -4.24959 - H 14.94280 3.89592 -4.43418 - O 1.45155 -9.85714 -4.86694 - H 2.35131 -9.93790 -5.24325 - H 1.00248 -10.03331 -5.77904 - O 2.10425 -2.89321 -3.62158 - H 1.47224 -2.48362 -2.86866 - H 2.18045 -2.09609 -4.16680 - O 5.30876 -9.33887 2.23872 - H 6.09707 -9.59732 2.71391 - H 5.36099 -10.01325 1.53512 - O 9.39110 -6.28070 3.25110 - H 8.98146 -6.14406 4.06255 - H 8.78207 -5.97081 2.67205 - O 6.25165 -8.48610 -5.29389 - H 6.81062 -9.32378 -5.41835 - H 6.47210 -7.92782 -5.96594 - O -3.15468 -3.34260 7.11828 - H -2.83364 -4.08200 7.65508 - H -3.63428 -3.76480 6.37405 - O 5.85238 -8.41894 -2.66855 - H 5.35988 -8.45234 -1.87962 - H 5.37565 -8.88515 -3.35133 - O -4.47590 -1.40335 3.66515 - H -3.56824 -1.01032 3.81598 - H -4.73962 -1.16543 2.71828 - O -0.20781 -8.30570 1.23188 - H -0.68347 -8.80535 0.48392 - H -0.61830 -7.73467 1.86794 - O 4.95749 4.52203 -1.53048 - H 4.64077 5.16432 -2.29082 - H 4.44398 3.75315 -1.76902 - O -1.18170 -0.41798 -12.61310 - H -0.94931 -0.26291 -13.63669 - H -1.43151 -1.36626 -12.50848 - O 4.37654 -3.87984 -3.11203 - H 3.36699 -3.74856 -3.32174 - H 4.73860 -3.44669 -3.96314 - O 1.47263 -5.10769 2.05248 - H 1.54376 -5.28591 3.06801 - H 0.73852 -4.40355 2.11733 - O 0.57171 0.08269 2.96703 - H 1.33511 -0.28899 2.60400 - H 0.39918 0.95384 2.48030 - O 4.82014 1.75266 -0.26475 - H 4.07740 2.26716 -0.04860 - H 5.55096 2.23000 0.36991 - O 1.26659 -4.90102 -5.18088 - H 0.71571 -5.68172 -5.03880 - H 1.78228 -4.86123 -4.40607 - O -7.57618 -3.41768 -0.23405 - H -7.16860 -4.28058 0.15792 - H -6.80151 -2.90991 -0.56491 - O 6.24921 -6.16862 -4.16104 - H 7.07600 -6.28218 -4.74638 - H 6.36108 -6.98816 -3.57694 - O -1.82911 1.56633 -3.40176 - H -2.45012 2.25119 -3.81374 - H -2.40852 0.75307 -3.27997 - O 1.71669 3.71840 -0.28443 - H 1.27373 4.74944 -0.21805 - H 1.17547 3.28611 0.29122 - O 8.46853 -3.09340 9.86116 - H 7.80954 -2.56880 10.22497 - H 9.34209 -2.47122 9.85476 - O 3.21682 -7.79589 -1.99707 - H 2.52837 -7.35831 -1.41162 - H 2.92784 -8.70634 -2.22468 - O -3.96971 -0.48422 -0.87321 - H -4.71266 -0.93801 -1.27585 - H -3.40046 0.07288 -1.44726 - O 2.58880 0.07464 -2.64410 - H 1.88211 0.38311 -3.18472 - H 1.99881 -0.03955 -1.64188 - O -3.19736 -0.62180 -3.87710 - H -2.95370 -1.51924 -3.42177 - H -4.00833 -0.93762 -4.45389 - O 4.86152 -1.55101 1.42393 - H 5.64113 -1.93118 0.83995 - H 4.42948 -1.03684 0.61612 - O 0.96100 -1.84820 -1.40869 - H 0.12950 -1.31463 -1.51719 - H 1.27479 -1.83709 -0.53915 - O -1.55890 -6.13475 5.77682 - H -0.95828 -6.74283 6.34991 - H -1.41913 -5.28777 6.20053 - O 6.38516 3.66860 0.78566 - H 6.58667 4.01604 1.64321 - H 5.42592 3.87325 0.63911 - O 7.59422 -0.83492 1.07614 - H 7.07118 -1.52087 1.49718 - H 7.19591 -0.75122 0.17345 - O 3.47168 -0.43168 3.60482 - H 3.09120 -1.22210 3.21392 - H 3.70663 0.14389 2.92538 - O -0.36322 -3.35602 1.73591 - H -1.32945 -3.51529 1.69406 - H -0.17779 -2.37533 1.36604 - O 5.81550 6.35896 10.60725 - H 5.04874 5.77496 10.58989 - H 6.38013 6.03712 9.91339 - O 1.14085 -12.62231 4.16390 - H 1.78212 -13.35146 4.36508 - H 0.23752 -13.05745 4.08631 - O -0.35190 -11.38652 0.43131 - H -1.00022 -11.03186 1.01782 - H 0.38267 -10.78230 0.46692 diff --git a/examples/cp2k/nvt-classical/init.xyz b/examples/cp2k/nvt-classical/init.xyz deleted file mode 100644 index d6d015cae..000000000 --- a/examples/cp2k/nvt-classical/init.xyz +++ /dev/null @@ -1,194 +0,0 @@ - 192 -# CELL{H}: 1.96756644e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96756644e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96756644e+01 positions{angstrom} cell_units{atomic_unit} - O 11.18136 -7.24116 6.42199 - H 11.31672 -7.89411 5.71998 - H 11.94205 -7.06097 7.01033 - O 2.78582 1.60883 1.56485 - H 2.45814 1.98676 2.52844 - H 3.72449 1.60021 1.79886 - O 4.06425 1.21834 6.13650 - H 4.52259 0.84151 5.38020 - H 3.73582 0.62974 6.86168 - O -5.85212 -1.78980 -1.47238 - H -5.90795 -2.64483 -2.11048 - H -6.81342 -1.58626 -1.68821 - O -0.69190 1.48298 4.64653 - H -0.57700 1.71944 5.58467 - H -1.16810 2.29631 4.29351 - O 9.78623 -1.22461 5.88911 - H 9.05533 -0.91721 5.33231 - H 10.59603 -1.00085 5.39957 - O 1.78731 -5.40285 -2.77723 - H 2.33162 -5.12910 -2.00467 - H 0.89681 -5.12748 -2.70535 - O -2.75590 -8.62956 -0.10520 - H -2.53979 -8.69428 -1.07891 - H -2.75324 -7.69016 0.12631 - O 9.87767 -4.00367 7.00969 - H 9.30537 -3.91345 7.71858 - H 9.86640 -3.07612 6.67277 - O 1.36270 2.71836 3.60327 - H 0.90987 3.43987 3.16458 - H 0.69390 2.17126 4.04330 - O 7.35720 -5.27057 -1.72224 - H 8.03476 -6.10104 -1.79227 - H 6.40744 -5.61367 -2.01308 - O 7.59285 -3.91299 1.89032 - H 6.71605 -4.09193 1.42394 - H 7.44293 -4.07392 2.84248 - O -0.53502 -7.32429 -1.57639 - H 0.08940 -6.74166 -2.03905 - H -0.92479 -7.79351 -2.35343 - O 6.33684 6.38743 -5.76835 - H 5.27875 6.21603 -5.54541 - H 6.28403 7.30291 -6.28440 - O 4.69882 -1.31516 6.09464 - H 4.31123 -1.15051 5.12558 - H 4.03848 -1.19721 6.76146 - O 3.70821 -4.04859 4.85959 - H 3.88830 -4.26209 3.90588 - H 3.41156 -4.85543 5.33543 - O 4.25159 -7.25513 3.40025 - H 3.80863 -6.84649 4.18355 - H 4.58665 -8.16468 3.69969 - O 2.85185 -0.22288 -0.08384 - H 2.30198 0.32795 0.57462 - H 3.49964 0.50183 -0.31096 - O 0.71578 0.75467 -1.03772 - H 0.48930 1.73621 -0.79676 - H -0.11147 0.47379 -1.50236 - O 3.86173 -5.86884 0.83708 - H 3.02686 -6.20624 0.38164 - H 3.60762 -6.18672 1.72461 - O -2.65909 1.61105 2.65709 - H -2.81796 1.41394 1.66795 - H -2.90099 2.59787 2.79689 - O 8.58320 -0.93140 3.69116 - H 8.51457 -1.71811 3.08024 - H 9.40919 -0.52395 3.22850 - O 2.00819 -1.77043 1.77406 - H 1.71599 -2.29317 2.51221 - H 2.88786 -2.15737 1.53734 - O -1.21196 4.38114 0.57505 - H -1.88725 5.08448 0.43844 - H -1.31330 3.95262 -0.28572 - O 6.62006 -6.28562 3.52156 - H 6.70557 -5.37221 4.07543 - H 5.67024 -6.53243 3.51712 - O 4.55162 -4.02218 2.45618 - H 4.78639 -3.09848 2.15965 - H 3.76492 -4.29938 1.84435 - O -1.58811 -3.45511 4.54425 - H -2.07874 -3.09246 5.28050 - H -0.94080 -4.03592 4.85498 - O 0.63844 5.84407 -0.58258 - H 0.33058 6.12957 0.29606 - H 1.44170 6.38939 -0.65771 - O 13.89937 3.85311 -4.62853 - H 13.58234 2.94223 -4.24959 - H 14.94280 3.89592 -4.43418 - O 1.45155 -9.85714 -4.86694 - H 2.35131 -9.93790 -5.24325 - H 1.00248 -10.03331 -5.77904 - O 2.10425 -2.89321 -3.62158 - H 1.47224 -2.48362 -2.86866 - H 2.18045 -2.09609 -4.16680 - O 5.30876 -9.33887 2.23872 - H 6.09707 -9.59732 2.71391 - H 5.36099 -10.01325 1.53512 - O 9.39110 -6.28070 3.25110 - H 8.98146 -6.14406 4.06255 - H 8.78207 -5.97081 2.67205 - O 6.25165 -8.48610 -5.29389 - H 6.81062 -9.32378 -5.41835 - H 6.47210 -7.92782 -5.96594 - O -3.15468 -3.34260 7.11828 - H -2.83364 -4.08200 7.65508 - H -3.63428 -3.76480 6.37405 - O 5.85238 -8.41894 -2.66855 - H 5.35988 -8.45234 -1.87962 - H 5.37565 -8.88515 -3.35133 - O -4.47590 -1.40335 3.66515 - H -3.56824 -1.01032 3.81598 - H -4.73962 -1.16543 2.71828 - O -0.20781 -8.30570 1.23188 - H -0.68347 -8.80535 0.48392 - H -0.61830 -7.73467 1.86794 - O 4.95749 4.52203 -1.53048 - H 4.64077 5.16432 -2.29082 - H 4.44398 3.75315 -1.76902 - O -1.18170 -0.41798 -12.61310 - H -0.94931 -0.26291 -13.63669 - H -1.43151 -1.36626 -12.50848 - O 4.37654 -3.87984 -3.11203 - H 3.36699 -3.74856 -3.32174 - H 4.73860 -3.44669 -3.96314 - O 1.47263 -5.10769 2.05248 - H 1.54376 -5.28591 3.06801 - H 0.73852 -4.40355 2.11733 - O 0.57171 0.08269 2.96703 - H 1.33511 -0.28899 2.60400 - H 0.39918 0.95384 2.48030 - O 4.82014 1.75266 -0.26475 - H 4.07740 2.26716 -0.04860 - H 5.55096 2.23000 0.36991 - O 1.26659 -4.90102 -5.18088 - H 0.71571 -5.68172 -5.03880 - H 1.78228 -4.86123 -4.40607 - O -7.57618 -3.41768 -0.23405 - H -7.16860 -4.28058 0.15792 - H -6.80151 -2.90991 -0.56491 - O 6.24921 -6.16862 -4.16104 - H 7.07600 -6.28218 -4.74638 - H 6.36108 -6.98816 -3.57694 - O -1.82911 1.56633 -3.40176 - H -2.45012 2.25119 -3.81374 - H -2.40852 0.75307 -3.27997 - O 1.71669 3.71840 -0.28443 - H 1.27373 4.74944 -0.21805 - H 1.17547 3.28611 0.29122 - O 8.46853 -3.09340 9.86116 - H 7.80954 -2.56880 10.22497 - H 9.34209 -2.47122 9.85476 - O 3.21682 -7.79589 -1.99707 - H 2.52837 -7.35831 -1.41162 - H 2.92784 -8.70634 -2.22468 - O -3.96971 -0.48422 -0.87321 - H -4.71266 -0.93801 -1.27585 - H -3.40046 0.07288 -1.44726 - O 2.58880 0.07464 -2.64410 - H 1.88211 0.38311 -3.18472 - H 1.99881 -0.03955 -1.64188 - O -3.19736 -0.62180 -3.87710 - H -2.95370 -1.51924 -3.42177 - H -4.00833 -0.93762 -4.45389 - O 4.86152 -1.55101 1.42393 - H 5.64113 -1.93118 0.83995 - H 4.42948 -1.03684 0.61612 - O 0.96100 -1.84820 -1.40869 - H 0.12950 -1.31463 -1.51719 - H 1.27479 -1.83709 -0.53915 - O -1.55890 -6.13475 5.77682 - H -0.95828 -6.74283 6.34991 - H -1.41913 -5.28777 6.20053 - O 6.38516 3.66860 0.78566 - H 6.58667 4.01604 1.64321 - H 5.42592 3.87325 0.63911 - O 7.59422 -0.83492 1.07614 - H 7.07118 -1.52087 1.49718 - H 7.19591 -0.75122 0.17345 - O 3.47168 -0.43168 3.60482 - H 3.09120 -1.22210 3.21392 - H 3.70663 0.14389 2.92538 - O -0.36322 -3.35602 1.73591 - H -1.32945 -3.51529 1.69406 - H -0.17779 -2.37533 1.36604 - O 5.81550 6.35896 10.60725 - H 5.04874 5.77496 10.58989 - H 6.38013 6.03712 9.91339 - O 1.14085 -12.62231 4.16390 - H 1.78212 -13.35146 4.36508 - H 0.23752 -13.05745 4.08631 - O -0.35190 -11.38652 0.43131 - H -1.00022 -11.03186 1.01782 - H 0.38267 -10.78230 0.46692 diff --git a/examples/cp2k/nvt-piglet/init.xyz b/examples/cp2k/nvt-piglet/init.xyz deleted file mode 100644 index 4ed4ce3b1..000000000 --- a/examples/cp2k/nvt-piglet/init.xyz +++ /dev/null @@ -1,194 +0,0 @@ - 192 -# CELL{H}: 1.96756644e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96756644e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96756644e+01 positions{angstrom} cell{atomic_unit} - O 11.18136 -7.24116 6.42199 - H 11.31672 -7.89411 5.71998 - H 11.94205 -7.06097 7.01033 - O 2.78582 1.60883 1.56485 - H 2.45814 1.98676 2.52844 - H 3.72449 1.60021 1.79886 - O 4.06425 1.21834 6.13650 - H 4.52259 0.84151 5.38020 - H 3.73582 0.62974 6.86168 - O -5.85212 -1.78980 -1.47238 - H -5.90795 -2.64483 -2.11048 - H -6.81342 -1.58626 -1.68821 - O -0.69190 1.48298 4.64653 - H -0.57700 1.71944 5.58467 - H -1.16810 2.29631 4.29351 - O 9.78623 -1.22461 5.88911 - H 9.05533 -0.91721 5.33231 - H 10.59603 -1.00085 5.39957 - O 1.78731 -5.40285 -2.77723 - H 2.33162 -5.12910 -2.00467 - H 0.89681 -5.12748 -2.70535 - O -2.75590 -8.62956 -0.10520 - H -2.53979 -8.69428 -1.07891 - H -2.75324 -7.69016 0.12631 - O 9.87767 -4.00367 7.00969 - H 9.30537 -3.91345 7.71858 - H 9.86640 -3.07612 6.67277 - O 1.36270 2.71836 3.60327 - H 0.90987 3.43987 3.16458 - H 0.69390 2.17126 4.04330 - O 7.35720 -5.27057 -1.72224 - H 8.03476 -6.10104 -1.79227 - H 6.40744 -5.61367 -2.01308 - O 7.59285 -3.91299 1.89032 - H 6.71605 -4.09193 1.42394 - H 7.44293 -4.07392 2.84248 - O -0.53502 -7.32429 -1.57639 - H 0.08940 -6.74166 -2.03905 - H -0.92479 -7.79351 -2.35343 - O 6.33684 6.38743 -5.76835 - H 5.27875 6.21603 -5.54541 - H 6.28403 7.30291 -6.28440 - O 4.69882 -1.31516 6.09464 - H 4.31123 -1.15051 5.12558 - H 4.03848 -1.19721 6.76146 - O 3.70821 -4.04859 4.85959 - H 3.88830 -4.26209 3.90588 - H 3.41156 -4.85543 5.33543 - O 4.25159 -7.25513 3.40025 - H 3.80863 -6.84649 4.18355 - H 4.58665 -8.16468 3.69969 - O 2.85185 -0.22288 -0.08384 - H 2.30198 0.32795 0.57462 - H 3.49964 0.50183 -0.31096 - O 0.71578 0.75467 -1.03772 - H 0.48930 1.73621 -0.79676 - H -0.11147 0.47379 -1.50236 - O 3.86173 -5.86884 0.83708 - H 3.02686 -6.20624 0.38164 - H 3.60762 -6.18672 1.72461 - O -2.65909 1.61105 2.65709 - H -2.81796 1.41394 1.66795 - H -2.90099 2.59787 2.79689 - O 8.58320 -0.93140 3.69116 - H 8.51457 -1.71811 3.08024 - H 9.40919 -0.52395 3.22850 - O 2.00819 -1.77043 1.77406 - H 1.71599 -2.29317 2.51221 - H 2.88786 -2.15737 1.53734 - O -1.21196 4.38114 0.57505 - H -1.88725 5.08448 0.43844 - H -1.31330 3.95262 -0.28572 - O 6.62006 -6.28562 3.52156 - H 6.70557 -5.37221 4.07543 - H 5.67024 -6.53243 3.51712 - O 4.55162 -4.02218 2.45618 - H 4.78639 -3.09848 2.15965 - H 3.76492 -4.29938 1.84435 - O -1.58811 -3.45511 4.54425 - H -2.07874 -3.09246 5.28050 - H -0.94080 -4.03592 4.85498 - O 0.63844 5.84407 -0.58258 - H 0.33058 6.12957 0.29606 - H 1.44170 6.38939 -0.65771 - O 13.89937 3.85311 -4.62853 - H 13.58234 2.94223 -4.24959 - H 14.94280 3.89592 -4.43418 - O 1.45155 -9.85714 -4.86694 - H 2.35131 -9.93790 -5.24325 - H 1.00248 -10.03331 -5.77904 - O 2.10425 -2.89321 -3.62158 - H 1.47224 -2.48362 -2.86866 - H 2.18045 -2.09609 -4.16680 - O 5.30876 -9.33887 2.23872 - H 6.09707 -9.59732 2.71391 - H 5.36099 -10.01325 1.53512 - O 9.39110 -6.28070 3.25110 - H 8.98146 -6.14406 4.06255 - H 8.78207 -5.97081 2.67205 - O 6.25165 -8.48610 -5.29389 - H 6.81062 -9.32378 -5.41835 - H 6.47210 -7.92782 -5.96594 - O -3.15468 -3.34260 7.11828 - H -2.83364 -4.08200 7.65508 - H -3.63428 -3.76480 6.37405 - O 5.85238 -8.41894 -2.66855 - H 5.35988 -8.45234 -1.87962 - H 5.37565 -8.88515 -3.35133 - O -4.47590 -1.40335 3.66515 - H -3.56824 -1.01032 3.81598 - H -4.73962 -1.16543 2.71828 - O -0.20781 -8.30570 1.23188 - H -0.68347 -8.80535 0.48392 - H -0.61830 -7.73467 1.86794 - O 4.95749 4.52203 -1.53048 - H 4.64077 5.16432 -2.29082 - H 4.44398 3.75315 -1.76902 - O -1.18170 -0.41798 -12.61310 - H -0.94931 -0.26291 -13.63669 - H -1.43151 -1.36626 -12.50848 - O 4.37654 -3.87984 -3.11203 - H 3.36699 -3.74856 -3.32174 - H 4.73860 -3.44669 -3.96314 - O 1.47263 -5.10769 2.05248 - H 1.54376 -5.28591 3.06801 - H 0.73852 -4.40355 2.11733 - O 0.57171 0.08269 2.96703 - H 1.33511 -0.28899 2.60400 - H 0.39918 0.95384 2.48030 - O 4.82014 1.75266 -0.26475 - H 4.07740 2.26716 -0.04860 - H 5.55096 2.23000 0.36991 - O 1.26659 -4.90102 -5.18088 - H 0.71571 -5.68172 -5.03880 - H 1.78228 -4.86123 -4.40607 - O -7.57618 -3.41768 -0.23405 - H -7.16860 -4.28058 0.15792 - H -6.80151 -2.90991 -0.56491 - O 6.24921 -6.16862 -4.16104 - H 7.07600 -6.28218 -4.74638 - H 6.36108 -6.98816 -3.57694 - O -1.82911 1.56633 -3.40176 - H -2.45012 2.25119 -3.81374 - H -2.40852 0.75307 -3.27997 - O 1.71669 3.71840 -0.28443 - H 1.27373 4.74944 -0.21805 - H 1.17547 3.28611 0.29122 - O 8.46853 -3.09340 9.86116 - H 7.80954 -2.56880 10.22497 - H 9.34209 -2.47122 9.85476 - O 3.21682 -7.79589 -1.99707 - H 2.52837 -7.35831 -1.41162 - H 2.92784 -8.70634 -2.22468 - O -3.96971 -0.48422 -0.87321 - H -4.71266 -0.93801 -1.27585 - H -3.40046 0.07288 -1.44726 - O 2.58880 0.07464 -2.64410 - H 1.88211 0.38311 -3.18472 - H 1.99881 -0.03955 -1.64188 - O -3.19736 -0.62180 -3.87710 - H -2.95370 -1.51924 -3.42177 - H -4.00833 -0.93762 -4.45389 - O 4.86152 -1.55101 1.42393 - H 5.64113 -1.93118 0.83995 - H 4.42948 -1.03684 0.61612 - O 0.96100 -1.84820 -1.40869 - H 0.12950 -1.31463 -1.51719 - H 1.27479 -1.83709 -0.53915 - O -1.55890 -6.13475 5.77682 - H -0.95828 -6.74283 6.34991 - H -1.41913 -5.28777 6.20053 - O 6.38516 3.66860 0.78566 - H 6.58667 4.01604 1.64321 - H 5.42592 3.87325 0.63911 - O 7.59422 -0.83492 1.07614 - H 7.07118 -1.52087 1.49718 - H 7.19591 -0.75122 0.17345 - O 3.47168 -0.43168 3.60482 - H 3.09120 -1.22210 3.21392 - H 3.70663 0.14389 2.92538 - O -0.36322 -3.35602 1.73591 - H -1.32945 -3.51529 1.69406 - H -0.17779 -2.37533 1.36604 - O 5.81550 6.35896 10.60725 - H 5.04874 5.77496 10.58989 - H 6.38013 6.03712 9.91339 - O 1.14085 -12.62231 4.16390 - H 1.78212 -13.35146 4.36508 - H 0.23752 -13.05745 4.08631 - O -0.35190 -11.38652 0.43131 - H -1.00022 -11.03186 1.01782 - H 0.38267 -10.78230 0.46692 diff --git a/examples/lammps/NaCl-cellopt/data.lmp b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/data.lmp similarity index 100% rename from examples/lammps/NaCl-cellopt/data.lmp rename to examples/features/Geometry_optimization/BFGS/lammps_NaCl/data.lmp diff --git a/examples/lammps/NaCl-cellopt/in.lmp b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/in.lmp similarity index 100% rename from examples/lammps/NaCl-cellopt/in.lmp rename to examples/features/Geometry_optimization/BFGS/lammps_NaCl/in.lmp diff --git a/examples/features/Geometry_optimization/BFGS/lammps_NaCl/init.xyz b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/init.xyz new file mode 100644 index 000000000..70c166b9a --- /dev/null +++ b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/init.xyz @@ -0,0 +1,4 @@ +2 +CELL(GENH): 3.988082245892128 0.0 0.0 1.9940411229460635 3.453780537324281 0.0 1.9940411229460635 1.1512601791080936 3.256255518229489 positions{angstrom} cell{angstrom} +Na 0 0 0 +Cl 2.1104 1.21844 0.861568 diff --git a/examples/lammps/NaCl-cellopt/input.xml b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/input.xml similarity index 85% rename from examples/lammps/NaCl-cellopt/input.xml rename to examples/features/Geometry_optimization/BFGS/lammps_NaCl/input.xml index 848b5d562..9ca8aaae0 100644 --- a/examples/lammps/NaCl-cellopt/input.xml +++ b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/input.xml @@ -1,7 +1,7 @@ [ step, potential{electronvolt}] - positions{angstrom} + positions{angstrom} 1000 @@ -11,7 +11,6 @@ init.xyz - [1, 2, 3, 90, 90, 90] diff --git a/examples/features/Geometry_optimization/BFGS/lammps_NaCl/run.sh b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Geometry_optimization/BFGS/lammps_NaCl/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/paracetamol-geop/data.lmp b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/data.lmp similarity index 100% rename from examples/lammps/paracetamol-geop/data.lmp rename to examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/data.lmp diff --git a/examples/lammps/paracetamol-geop/in.lmp b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/in.lmp similarity index 97% rename from examples/lammps/paracetamol-geop/in.lmp rename to examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/in.lmp index 048abb31a..9f3a31f30 100644 --- a/examples/lammps/paracetamol-geop/in.lmp +++ b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/in.lmp @@ -4,6 +4,8 @@ units real neigh_modify delay 2 every 1 atom_style full + + bond_style harmonic angle_style charmm dihedral_style charmm @@ -11,9 +13,11 @@ improper_style harmonic pair_style lj/charmm/coul/long 8 10 pair_modify mix arithmetic -kspace_style pppm 1e-6 +box tilt large read_data data.lmp +kspace_style pppm 1e-6 + special_bonds charmm fix 1 all ipi paracetamol-geop 1234 unix reset diff --git a/examples/lammps/paracetamol-geop/init.xyz b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/init.xyz similarity index 100% rename from examples/lammps/paracetamol-geop/init.xyz rename to examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/init.xyz diff --git a/examples/lammps/paracetamol-geop/input.xml b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/input.xml similarity index 100% rename from examples/lammps/paracetamol-geop/input.xml rename to examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/input.xml diff --git a/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/run.sh b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-enmfdphonons/data.lmp b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/lammps/h2o-enmfdphonons/data.lmp rename to examples/features/Geometry_optimization/SD/lammps_h2o_molecule/data.lmp diff --git a/examples/lammps/h2o-geop/in.lmp b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/in.lmp similarity index 94% rename from examples/lammps/h2o-geop/in.lmp rename to examples/features/Geometry_optimization/SD/lammps_h2o_molecule/in.lmp index 513923a74..c91112a80 100644 --- a/examples/lammps/h2o-geop/in.lmp +++ b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/in.lmp @@ -7,7 +7,7 @@ pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 bond_style class2 angle_style harmonic #kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 +kspace_style pppm/tip4p 0.000001 read_data data.lmp pair_coeff * * 0 0 diff --git a/examples/lammps/h2o-geop/init.xyz b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/init.xyz similarity index 100% rename from examples/lammps/h2o-geop/init.xyz rename to examples/features/Geometry_optimization/SD/lammps_h2o_molecule/init.xyz diff --git a/examples/lammps/h2o-geop/input.xml b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/input.xml similarity index 96% rename from examples/lammps/h2o-geop/input.xml rename to examples/features/Geometry_optimization/SD/lammps_h2o_molecule/input.xml index 43f358d3c..dbe4b9961 100644 --- a/examples/lammps/h2o-geop/input.xml +++ b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/input.xml @@ -18,7 +18,7 @@ - + 1e-5 1e-5 diff --git a/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/run.sh b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-open-all/data.lmp b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/data.lmp similarity index 100% rename from examples/lammps/h2o-open-all/data.lmp rename to examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/data.lmp diff --git a/examples/lammps/h2o-open-all/in.lmp b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/in.lmp similarity index 100% rename from examples/lammps/h2o-open-all/in.lmp rename to examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/in.lmp diff --git a/examples/lammps/h2o-open-all/init.chk b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/init.chk similarity index 100% rename from examples/lammps/h2o-open-all/init.chk rename to examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/init.chk diff --git a/examples/lammps/h2o-open-all/input.xml b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/input.xml similarity index 99% rename from examples/lammps/h2o-open-all/input.xml rename to examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/input.xml index 0ef00f371..ac87d2959 100644 --- a/examples/lammps/h2o-open-all/input.xml +++ b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/input.xml @@ -132,7 +132,7 @@ x_centroid - 4000000 + 40 86000 31415 diff --git a/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/run.sh b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Open_paths/OPEN-multiple/lammps_h2o_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-open-one/data.lmp b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/data.lmp similarity index 100% rename from examples/lammps/h2o-open-one/data.lmp rename to examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/data.lmp diff --git a/examples/lammps/h2o-open-one/in.lmp b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/in.lmp similarity index 100% rename from examples/lammps/h2o-open-one/in.lmp rename to examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/in.lmp diff --git a/examples/lammps/h2o-open-one/init.chk b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/init.chk similarity index 100% rename from examples/lammps/h2o-open-one/init.chk rename to examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/init.chk diff --git a/examples/lammps/h2o-open-one/input.xml b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/input.xml similarity index 94% rename from examples/lammps/h2o-open-one/input.xml rename to examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/input.xml index 0e3dc03f6..3985cc3ea 100644 --- a/examples/lammps/h2o-open-one/input.xml +++ b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/input.xml @@ -5,8 +5,7 @@ [ atom_f_path(047)] - 4000000 - 86000 + 40 31415
qtip4pf
diff --git a/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/run.sh b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Open_paths/OPEN/lammps_h2o_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/Open_paths/README.md b/examples/features/Open_paths/README.md new file mode 100644 index 000000000..78b1007e2 --- /dev/null +++ b/examples/features/Open_paths/README.md @@ -0,0 +1,6 @@ +Open path integral calculations for momentum distribution. +================================================= + +OPEN: An open-path integral calculation with one atom represented with an open path while all others are represented with a closed path. This setup can be used for rigorous estimation of the momentum distribution of a particle. + +OPEN-multi: An open-path integral calculation with multiple atoms of a single atom type are represented with an open path while all others are represented with a closed path. Practically, this allows to average the momentum distribution over multiple atoms but it is not a rigorous way to estimate the momentum distribution of an atom-type. diff --git a/examples/features/Path_integral_molecular_dynamics/README.md b/examples/features/Path_integral_molecular_dynamics/README.md new file mode 100644 index 000000000..5c8a79e80 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/README.md @@ -0,0 +1,10 @@ +Path integral molecular dynamics. +================================================= +standard pimd: path integral molecular dynamics using the PILE thermostat and MTS for propagating the ring polymer modes. +cayley pimd: path integral molecular dynamics using the PILE thermostat and Cayley integrator for propagating the ring polymer modes. +piglet: path integral molecular dynamics using the PIGLET thermostat +pimd+mts: path integral molecular dynamics with MTS algorithm to integrate short and long ranged forces with different timesteps. +rpc: path integral molecular dynamics with RPC algorithm to use different number of replicas for short and long ranged forces. +scpimd: path integral molecular dynamics with the Suzuki-Chin splitting. +replica_exchange: path integral molecular dynamics with replica-exchange acorss high-temperatures and pressures. +standard_constant_pressure: path integral molecular dynamics using the PILE thermostat and MTS for propagating the ring polymer modes in the NPT ensemble. diff --git a/examples/lammps/h2o-committee/data.lmp b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/data.lmp similarity index 100% rename from examples/lammps/h2o-committee/data.lmp rename to examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/data.lmp diff --git a/examples/lammps/h2o-pimd.4-cayley/in.lmp b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/in.lmp similarity index 100% rename from examples/lammps/h2o-pimd.4-cayley/in.lmp rename to examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/in.lmp diff --git a/examples/lammps/h2o-pimd.4-cayley/input.xml b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/input.xml similarity index 96% rename from examples/lammps/h2o-pimd.4-cayley/input.xml rename to examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/input.xml index 4688b3d81..b8cab55be 100644 --- a/examples/lammps/h2o-pimd.4-cayley/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/input.xml @@ -4,7 +4,7 @@ positions - 10000 + 1000 32415 diff --git a/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/pes/geop/waterbox/bfgs/water_216.xyz b/examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/water_216.xyz similarity index 100% rename from examples/pes/geop/waterbox/bfgs/water_216.xyz rename to examples/features/Path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/water_216.xyz diff --git a/examples/lammps/h2o-piglet.2/data.lmp b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/data.lmp similarity index 100% rename from examples/lammps/h2o-piglet.2/data.lmp rename to examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/data.lmp diff --git a/examples/lammps/h2o-piglet.4/in.lmp b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/in.lmp similarity index 100% rename from examples/lammps/h2o-piglet.4/in.lmp rename to examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/in.lmp diff --git a/examples/lammps/h2o-piglet.4/input.xml b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/input.xml similarity index 99% rename from examples/lammps/h2o-piglet.4/input.xml rename to examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/input.xml index 854c34d96..5a8f40482 100644 --- a/examples/lammps/h2o-piglet.4/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/input.xml @@ -3,7 +3,7 @@ [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal}] positions{angstrom} - 500000 + 100 32343 diff --git a/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/pes/geop/waterbox/cg/water_216.xyz b/examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/water_216.xyz similarity index 100% rename from examples/pes/geop/waterbox/cg/water_216.xyz rename to examples/features/Path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/water_216.xyz diff --git a/examples/lammps/h2o-pimd+mts.4/data_long.lmp b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+mts.4/data_long.lmp rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_long.lmp diff --git a/examples/lammps/h2o-pimd+mts.4/data_short.lmp b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+mts.4/data_short.lmp rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_short.lmp diff --git a/examples/lammps/h2o-pimd+mts.4/in_long.lmp b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+mts.4/in_long.lmp rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_long.lmp diff --git a/examples/lammps/h2o-pimd+mts.4/in_short.lmp b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+mts.4/in_short.lmp rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_short.lmp diff --git a/examples/lammps/h2o-pimd+mts.4/input.xml b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/input.xml similarity index 97% rename from examples/lammps/h2o-pimd+mts.4/input.xml rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/input.xml index e3e946d1d..dfae83558 100644 --- a/examples/lammps/h2o-pimd+mts.4/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/input.xml @@ -4,7 +4,7 @@ positions - 10000 + 100 31415 diff --git a/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..925db01ad --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,17 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in_short.lmp > /dev/null & +${lmp} < in_long.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-remd-bias/test_settings.dat b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/test_settings.dat similarity index 50% rename from examples/lammps/h2o-remd-bias/test_settings.dat rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/test_settings.dat index 481d61313..ba690b507 100644 --- a/examples/lammps/h2o-remd-bias/test_settings.dat +++ b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/test_settings.dat @@ -1,2 +1,2 @@ driver_model dummy -driver_model2 dummy \ No newline at end of file +driver_model2 dummy diff --git a/examples/pes/geop/waterbox/lbfgs/water_216.xyz b/examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/water_216.xyz similarity index 100% rename from examples/pes/geop/waterbox/lbfgs/water_216.xyz rename to examples/features/Path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/water_216.xyz diff --git a/examples/lammps/h2o-repimd/0_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/0_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/0_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/0_init.xyz diff --git a/examples/lammps/h2o-repimd/10_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/10_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/10_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/10_init.xyz diff --git a/examples/lammps/h2o-repimd/11_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/11_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/11_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/11_init.xyz diff --git a/examples/lammps/h2o-repimd/12_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/12_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/12_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/12_init.xyz diff --git a/examples/lammps/h2o-repimd/13_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/13_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/13_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/13_init.xyz diff --git a/examples/lammps/h2o-repimd/14_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/14_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/14_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/14_init.xyz diff --git a/examples/lammps/h2o-repimd/15_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/15_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/15_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/15_init.xyz diff --git a/examples/lammps/h2o-repimd/16_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/16_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/16_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/16_init.xyz diff --git a/examples/lammps/h2o-repimd/17_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/17_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/17_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/17_init.xyz diff --git a/examples/lammps/h2o-repimd/18_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/18_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/18_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/18_init.xyz diff --git a/examples/lammps/h2o-repimd/19_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/19_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/19_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/19_init.xyz diff --git a/examples/lammps/h2o-repimd/1_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/1_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/1_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/1_init.xyz diff --git a/examples/lammps/h2o-repimd/2_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/2_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/2_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/2_init.xyz diff --git a/examples/lammps/h2o-repimd/3_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/3_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/3_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/3_init.xyz diff --git a/examples/lammps/h2o-repimd/4_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/4_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/4_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/4_init.xyz diff --git a/examples/lammps/h2o-repimd/5_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/5_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/5_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/5_init.xyz diff --git a/examples/lammps/h2o-repimd/6_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/6_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/6_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/6_init.xyz diff --git a/examples/lammps/h2o-repimd/7_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/7_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/7_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/7_init.xyz diff --git a/examples/lammps/h2o-repimd/8_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/8_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/8_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/8_init.xyz diff --git a/examples/lammps/h2o-repimd/9_init.xyz b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/9_init.xyz similarity index 100% rename from examples/lammps/h2o-repimd/9_init.xyz rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/9_init.xyz diff --git a/examples/lammps/h2o-repimd/data.lmp b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/data.lmp similarity index 100% rename from examples/lammps/h2o-repimd/data.lmp rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/data.lmp diff --git a/examples/lammps/h2o-repimd/in.lmp b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/in.lmp similarity index 100% rename from examples/lammps/h2o-repimd/in.lmp rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/in.lmp diff --git a/examples/lammps/h2o-repimd/input.xml b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/input.xml similarity index 56% rename from examples/lammps/h2o-repimd/input.xml rename to examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/input.xml index 3cdab30ca..29f509ced 100644 --- a/examples/lammps/h2o-repimd/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/input.xml @@ -1,17 +1,14 @@ - - - [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv, volume, ensemble_temperature ] - x_centroid - positions - positions - positions - positions - + + + [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv, volume, ensemble_temperature ] + x_centroid + positions + positions + - 400000 - 3400 + 100 31415 - +
f1
1e-3 @@ -38,37 +35,37 @@ [ 18, 330, 100, 18_init.xyz ] [ 19, 340, 100, 19_init.xyz ] - + 1 diff --git a/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/replica_exchange/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-pimd+rpc/data_long.lmp b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+rpc/data_long.lmp rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_long.lmp diff --git a/examples/lammps/h2o-pimd+rpc/data_short.lmp b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+rpc/data_short.lmp rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_short.lmp diff --git a/examples/lammps/h2o-pimd+rpc/in_long.lmp b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+rpc/in_long.lmp rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_long.lmp diff --git a/examples/lammps/h2o-pimd+rpc/in_short.lmp b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+rpc/in_short.lmp rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_short.lmp diff --git a/examples/lammps/h2o-pimd+rpc/input.xml b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/input.xml similarity index 97% rename from examples/lammps/h2o-pimd+rpc/input.xml rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/input.xml index b3f0d54bd..4f47976cb 100644 --- a/examples/lammps/h2o-pimd+rpc/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/input.xml @@ -3,7 +3,7 @@ [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal}] positions - 40000 + 400 32346 diff --git a/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..925db01ad --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,17 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in_short.lmp > /dev/null & +${lmp} < in_long.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-bias/test_settings.dat b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/test_settings.dat similarity index 100% rename from examples/lammps/h2o-bias/test_settings.dat rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/test_settings.dat diff --git a/examples/pes/geop/waterbox/sd/water_216.xyz b/examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/water_216.xyz similarity index 100% rename from examples/pes/geop/waterbox/sd/water_216.xyz rename to examples/features/Path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/water_216.xyz diff --git a/examples/lammps/h2o-piglet.4/data.lmp b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/data.lmp similarity index 100% rename from examples/lammps/h2o-piglet.4/data.lmp rename to examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/data.lmp diff --git a/examples/lammps/h2o-pimd+sc/in.lmp b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/in.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc/in.lmp rename to examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/in.lmp diff --git a/examples/lammps/h2o-pimd+sc/input.xml b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/input.xml similarity index 96% rename from examples/lammps/h2o-pimd+sc/input.xml rename to examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/input.xml index 85b5fc575..f8cfe92aa 100644 --- a/examples/lammps/h2o-pimd+sc/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/input.xml @@ -4,7 +4,7 @@ positions - 40000 + 100 32415 diff --git a/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npt+sc/data.lmp b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/data.lmp similarity index 100% rename from examples/lammps/ice-npt+sc/data.lmp rename to examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/data.lmp diff --git a/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz new file mode 120000 index 000000000..bb5244c41 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz @@ -0,0 +1 @@ +../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npt+sc/in.lmp b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/in.lmp similarity index 100% rename from examples/lammps/ice-npt+sc/in.lmp rename to examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/in.lmp diff --git a/examples/lammps/ice-npt+sc/input.xml b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/input.xml similarity index 97% rename from examples/lammps/ice-npt+sc/input.xml rename to examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/input.xml index f774cc1b3..60ca3a32b 100644 --- a/examples/lammps/ice-npt+sc/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/input.xml @@ -4,7 +4,7 @@ x_centroid{angstrom} - 10 + 100 31415 diff --git a/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/run.sh b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/ice-npt/data.lmp b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/data.lmp similarity index 100% rename from examples/lammps/ice-npt/data.lmp rename to examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/data.lmp diff --git a/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz new file mode 120000 index 000000000..bb5244c41 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz @@ -0,0 +1 @@ +../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npt/in.lmp b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/in.lmp similarity index 100% rename from examples/lammps/ice-npt/in.lmp rename to examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/in.lmp diff --git a/examples/lammps/ice-npt/input.xml b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/input.xml similarity index 97% rename from examples/lammps/ice-npt/input.xml rename to examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/input.xml index 6235f67ac..313a5bf04 100644 --- a/examples/lammps/ice-npt/input.xml +++ b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/input.xml @@ -4,7 +4,7 @@ x_centroid{angstrom} - 1000000 + 100 31415 diff --git a/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/run.sh b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-piglet.8/data.lmp b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/data.lmp similarity index 100% rename from examples/lammps/h2o-piglet.8/data.lmp rename to examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/data.lmp diff --git a/examples/lammps/h2o-alchemical/in.lmp b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/in.lmp similarity index 93% rename from examples/lammps/h2o-alchemical/in.lmp rename to examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/in.lmp index 25edeea3a..5e3d5c47a 100644 --- a/examples/lammps/h2o-alchemical/in.lmp +++ b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/in.lmp @@ -24,7 +24,8 @@ timestep 0.00025 #fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 #fix 1 all nve -fix 1 all ipi h2o-alchemical 32345 unix +fix 1 all ipi h2o-pimd.4 32345 unix + #dump 1 all xyz 25 dump.xyz diff --git a/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/input.xml b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/input.xml new file mode 100644 index 000000000..15532e132 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/input.xml @@ -0,0 +1,34 @@ + + + [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal} ] + positions + + + 400 + + 32415 + + +
h2o-pimd.4
+ + + + water_216.xyz + 300 + + + + + + + 0.25 + + 100 + + + + + 300 + + + diff --git a/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/run.sh b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/features/Path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/Path_integral_quantum_dynamics/README.md b/examples/features/Path_integral_quantum_dynamics/README.md new file mode 100644 index 000000000..db217de45 --- /dev/null +++ b/examples/features/Path_integral_quantum_dynamics/README.md @@ -0,0 +1,4 @@ +Path-integral quantum dynamics +================================================= + +TRPMD: thermostatted ring polymer molecular dynamics diff --git a/examples/lammps/h2o-pimd+sc+gle.4/data.lmp b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+gle.4/data.lmp rename to examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp diff --git a/examples/lammps/h2o-trpmd/in.lmp b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp similarity index 100% rename from examples/lammps/h2o-trpmd/in.lmp rename to examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp diff --git a/examples/lammps/h2o-trpmd/input.xml b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml similarity index 65% rename from examples/lammps/h2o-trpmd/input.xml rename to examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml index 4c12f741c..49ae1b1f7 100644 --- a/examples/lammps/h2o-trpmd/input.xml +++ b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml @@ -1,12 +1,12 @@ - [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal} ] - positions - x_centroid{angstrom} - v_centroid + [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal} ] + positions + x_centroid{angstrom} + v_centroid - 10000 + 40 32415 @@ -14,7 +14,7 @@
h2o-trpmd
- + water_216.xyz 300 diff --git a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/README.md b/examples/features/README.md new file mode 100644 index 000000000..c096f845b --- /dev/null +++ b/examples/features/README.md @@ -0,0 +1,6 @@ +Minimal working examples of some of the simulation features available in i-PI +============================================================================= + +Each folder demonstrates some of the features of i-PI, using for energies and forces the demonstrative driver that is distributed with i-PI. +Instructions to run the examples are given as a `README.md` file, or in the form of a `run.sh` launcher. + diff --git a/examples/lammps/h2o-fdphonons/data.lmp b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/lammps/h2o-fdphonons/data.lmp rename to examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/data.lmp diff --git a/examples/lammps/h2o-imf/dynmat.data b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/dynmat.data similarity index 100% rename from examples/lammps/h2o-imf/dynmat.data rename to examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/dynmat.data diff --git a/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/h2o_box.xyz b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/h2o_box.xyz new file mode 120000 index 000000000..38dd56afb --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/h2o_box.xyz @@ -0,0 +1 @@ +../../../../init_files/h2o_box.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-imf/in.lmp b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/lammps/h2o-imf/in.lmp rename to examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/in.lmp diff --git a/examples/lammps/h2o-imf/input.xml b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/lammps/h2o-imf/input.xml rename to examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/input.xml diff --git a/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/run.sh b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-imf/test_settings.dat b/examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/test_settings.dat similarity index 100% rename from examples/lammps/h2o-imf/test_settings.dat rename to examples/features/Vibrational_self_consistent_calculations/IMF/lammps_h2o_molecule/test_settings.dat diff --git a/examples/features/Vibrational_self_consistent_calculations/README.md b/examples/features/Vibrational_self_consistent_calculations/README.md new file mode 100644 index 000000000..9faf77508 --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/README.md @@ -0,0 +1,6 @@ +Vibrational self-consistent field +================================================= + +IMF: Independent Mode Framework to calculate the (approximate) anharmonic vibrational energies for a solid. This approach incorporates anharmonicity along phonons but not their coupling. +VSCF2: Vibrational self-consistent field to calculate the (approximate) anharmonic vibrational energies for a solid. This approach incorporates anharmonicity along phonons and their coupling up to a body-order of two within a mean-field approach. +SCP: Self-consistent phonons calculation to find the best harmonic approximation to a solid's PES. diff --git a/examples/lammps/h2o-scphonons/README b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/README similarity index 100% rename from examples/lammps/h2o-scphonons/README rename to examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/README diff --git a/examples/lammps/h2o-geop/data.lmp b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/lammps/h2o-geop/data.lmp rename to examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/data.lmp diff --git a/examples/lammps/h2o-scphonons/dynmat.data b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/dynmat.data similarity index 100% rename from examples/lammps/h2o-scphonons/dynmat.data rename to examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/dynmat.data diff --git a/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/h2o_box.xyz b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/h2o_box.xyz new file mode 120000 index 000000000..38dd56afb --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/h2o_box.xyz @@ -0,0 +1 @@ +../../../../init_files/h2o_box.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-scphonons/in.lmp b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/lammps/h2o-scphonons/in.lmp rename to examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/in.lmp diff --git a/examples/lammps/h2o-scphonons/input.xml b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/lammps/h2o-scphonons/input.xml rename to examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/input.xml diff --git a/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/run.sh b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/SCP/lammps_h2o_molecule/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-imf/data.lmp b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/lammps/h2o-imf/data.lmp rename to examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/data.lmp diff --git a/examples/lammps/h2o-vscf/dynmat.data b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/dynmat.data similarity index 100% rename from examples/lammps/h2o-vscf/dynmat.data rename to examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/dynmat.data diff --git a/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/h2o_box.xyz b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/h2o_box.xyz new file mode 120000 index 000000000..38dd56afb --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/h2o_box.xyz @@ -0,0 +1 @@ +../../../../init_files/h2o_box.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-vscf/in.lmp b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/lammps/h2o-vscf/in.lmp rename to examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/in.lmp diff --git a/examples/lammps/h2o-vscf/input.xml b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/lammps/h2o-vscf/input.xml rename to examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/input.xml diff --git a/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/run.sh b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/Vibrational_self_consistent_calculations/VSCF2/lammps_h2o_molecule/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-cavmd/README.md b/examples/features/advanced_combinations/Cav-MD/README.md similarity index 100% rename from examples/lammps/h2o-cavmd/README.md rename to examples/features/advanced_combinations/Cav-MD/README.md diff --git a/examples/lammps/h2o-pimd+sc+mts/data.lmp b/examples/features/advanced_combinations/Cav-MD/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+mts/data.lmp rename to examples/features/advanced_combinations/Cav-MD/data.lmp diff --git a/examples/lammps/h2o-cavmd/in.lmp b/examples/features/advanced_combinations/Cav-MD/in.lmp similarity index 100% rename from examples/lammps/h2o-cavmd/in.lmp rename to examples/features/advanced_combinations/Cav-MD/in.lmp diff --git a/examples/lammps/h2o-cavmd/input.xml b/examples/features/advanced_combinations/Cav-MD/input.xml similarity index 100% rename from examples/lammps/h2o-cavmd/input.xml rename to examples/features/advanced_combinations/Cav-MD/input.xml diff --git a/examples/features/advanced_combinations/Cav-MD/water_216_photons.xyz b/examples/features/advanced_combinations/Cav-MD/water_216_photons.xyz new file mode 120000 index 000000000..d720650b2 --- /dev/null +++ b/examples/features/advanced_combinations/Cav-MD/water_216_photons.xyz @@ -0,0 +1 @@ +../../../init_files/water_216_photons.xyz \ No newline at end of file diff --git a/examples/features/advanced_combinations/README.md b/examples/features/advanced_combinations/README.md new file mode 100644 index 000000000..20c4eb235 --- /dev/null +++ b/examples/features/advanced_combinations/README.md @@ -0,0 +1,10 @@ +Full-fledged demos of i-PI performing actual calculations +========================================================= + +- Existing examples in alphabetical orderd: + + **Cav-MD**: Cavity molecular dynamics (CavMD) simulation of liquid water under vibrational strong coupling + **Spatially_localized_RPC**: Spatially localized ring-polymer contraction + +- Examples that need to be added + **COMPLETE HERE** diff --git a/examples/lammps/benz-graph-slc/CH.airebo b/examples/features/advanced_combinations/Spatially_localized_RPC/CH.airebo similarity index 100% rename from examples/lammps/benz-graph-slc/CH.airebo rename to examples/features/advanced_combinations/Spatially_localized_RPC/CH.airebo diff --git a/examples/features/advanced_combinations/Spatially_localized_RPC/README.md b/examples/features/advanced_combinations/Spatially_localized_RPC/README.md new file mode 100644 index 000000000..e5fdbf673 --- /dev/null +++ b/examples/features/advanced_combinations/Spatially_localized_RPC/README.md @@ -0,0 +1,3 @@ +Spatially localized ring-polymer contraction. +- Client code: Lammps +- Theory: Litman, et al. J. Chem. Phys. 148, 102320 (2018) https://doi.org/10.1063/1.5002537 diff --git a/examples/lammps/benz-graph-slc/data.full b/examples/features/advanced_combinations/Spatially_localized_RPC/data.full similarity index 100% rename from examples/lammps/benz-graph-slc/data.full rename to examples/features/advanced_combinations/Spatially_localized_RPC/data.full diff --git a/examples/lammps/benz-graph-slc/data.part b/examples/features/advanced_combinations/Spatially_localized_RPC/data.part similarity index 100% rename from examples/lammps/benz-graph-slc/data.part rename to examples/features/advanced_combinations/Spatially_localized_RPC/data.part diff --git a/examples/lammps/benz-graph-slc/in.full b/examples/features/advanced_combinations/Spatially_localized_RPC/in.full similarity index 100% rename from examples/lammps/benz-graph-slc/in.full rename to examples/features/advanced_combinations/Spatially_localized_RPC/in.full diff --git a/examples/lammps/benz-graph-slc/in.partbeads b/examples/features/advanced_combinations/Spatially_localized_RPC/in.partbeads similarity index 100% rename from examples/lammps/benz-graph-slc/in.partbeads rename to examples/features/advanced_combinations/Spatially_localized_RPC/in.partbeads diff --git a/examples/lammps/benz-graph-slc/in.partcontr b/examples/features/advanced_combinations/Spatially_localized_RPC/in.partcontr similarity index 100% rename from examples/lammps/benz-graph-slc/in.partcontr rename to examples/features/advanced_combinations/Spatially_localized_RPC/in.partcontr diff --git a/examples/lammps/benz-graph-slc/init.xyz b/examples/features/advanced_combinations/Spatially_localized_RPC/init.xyz similarity index 100% rename from examples/lammps/benz-graph-slc/init.xyz rename to examples/features/advanced_combinations/Spatially_localized_RPC/init.xyz diff --git a/examples/lammps/benz-graph-slc/input.xml b/examples/features/advanced_combinations/Spatially_localized_RPC/input.xml similarity index 100% rename from examples/lammps/benz-graph-slc/input.xml rename to examples/features/advanced_combinations/Spatially_localized_RPC/input.xml diff --git a/examples/lammps/benz-graph-slc/test_settings.dat b/examples/features/advanced_combinations/Spatially_localized_RPC/test_settings.dat similarity index 100% rename from examples/lammps/benz-graph-slc/test_settings.dat rename to examples/features/advanced_combinations/Spatially_localized_RPC/test_settings.dat diff --git a/examples/features/ase-io/README.md b/examples/features/ase-io/README.md new file mode 100644 index 000000000..c313aeb05 --- /dev/null +++ b/examples/features/ase-io/README.md @@ -0,0 +1,2 @@ +This example shows how to use ase as interpreter to read the configuration files + diff --git a/examples/ase-io/cif-xyz/K2S2O8_rotated.cif b/examples/features/ase-io/cif-xyz/K2S2O8_rotated.cif similarity index 100% rename from examples/ase-io/cif-xyz/K2S2O8_rotated.cif rename to examples/features/ase-io/cif-xyz/K2S2O8_rotated.cif diff --git a/examples/ase-io/cif-xyz/K2S2O8_rotated.xyz b/examples/features/ase-io/cif-xyz/K2S2O8_rotated.xyz similarity index 100% rename from examples/ase-io/cif-xyz/K2S2O8_rotated.xyz rename to examples/features/ase-io/cif-xyz/K2S2O8_rotated.xyz diff --git a/examples/ase-io/cif-xyz/README b/examples/features/ase-io/cif-xyz/README similarity index 100% rename from examples/ase-io/cif-xyz/README rename to examples/features/ase-io/cif-xyz/README diff --git a/examples/ase-io/cif-xyz/input.xml b/examples/features/ase-io/cif-xyz/input.xml similarity index 100% rename from examples/ase-io/cif-xyz/input.xml rename to examples/features/ase-io/cif-xyz/input.xml diff --git a/examples/ase-io/replay/input.xml b/examples/features/ase-io/replay/input.xml similarity index 100% rename from examples/ase-io/replay/input.xml rename to examples/features/ase-io/replay/input.xml diff --git a/examples/ase-io/replay/traj.extxyz b/examples/features/ase-io/replay/traj.extxyz similarity index 100% rename from examples/ase-io/replay/traj.extxyz rename to examples/features/ase-io/replay/traj.extxyz diff --git a/examples/lammps/ice-npzt-multi/data.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp similarity index 100% rename from examples/lammps/ice-npzt-multi/data.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz new file mode 120000 index 000000000..bb5244c41 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz @@ -0,0 +1 @@ +../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npzt-mtk/in.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp similarity index 100% rename from examples/lammps/ice-npzt-mtk/in.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp diff --git a/examples/lammps/ice-npzt/input.xml b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml similarity index 97% rename from examples/lammps/ice-npzt/input.xml rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml index a192f3921..b4f64b725 100644 --- a/examples/lammps/ice-npzt/input.xml +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml @@ -4,7 +4,7 @@ x_centroid{angstrom} - 100000 + 100 31415
lammps_ice
diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.restart b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.restart new file mode 100644 index 000000000..ff84bb429 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.restart @@ -0,0 +1,660 @@ + + + 31415 + + [ 1219142554, 3738239330, 3996473776, 1582101112, 2388568497, + 3803268988, 1914821736, 200914036, 2084252693, 4071816107, + 2211209142, 657785724, 2256748282, 1975009672, 3429362195, + 1062019115, 3111948689, 2671962716, 1711006883, 1680246487, + 69658669, 3190457283, 3198350280, 2680457720, 683417253, + 2827508589, 3271240032, 2485954035, 3263001219, 3049563054, + 454706456, 3469615058, 2038405370, 2151099450, 3833364648, + 1771411811, 3773645254, 2110036318, 1654765618, 2049738610, + 1357995389, 884878230, 2204834507, 3447771029, 4002831582, + 228291350, 2821905489, 2931577014, 3216790848, 417969732, + 2178167682, 1395992058, 3151226558, 2116116143, 1525210754, + 4283270820, 4156553821, 2874470651, 3817393, 2971294785, + 4270521475, 3591114228, 2098841015, 4096552120, 284647493, + 2935909103, 2638143749, 961196892, 2383067542, 1548324310, + 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a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.xc.pdb b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.xc.pdb new file mode 100644 index 000000000..3fd37cb72 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.xc.pdb @@ -0,0 +1,3201 @@ +TITLE Step: 0 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.757 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.579 -6.251 -5.717 0.00 0.00 0 +ATOM 2 H 1 1 -5.009 -5.954 -5.022 0.00 0.00 0 +ATOM 3 H 1 1 -6.458 -6.055 -5.348 0.00 0.00 0 +ATOM 4 O 1 1 -3.433 -4.872 -4.859 0.00 0.00 0 +ATOM 5 H 1 1 -3.225 -4.893 -3.941 0.00 0.00 0 +ATOM 6 H 1 1 -3.263 -3.932 -5.073 0.00 0.00 0 +ATOM 7 O 1 1 -5.428 -5.829 -1.818 0.00 0.00 0 +ATOM 8 H 1 1 -6.193 -5.596 -2.044 0.00 0.00 0 +ATOM 9 H 1 1 -5.627 -6.246 -0.839 0.00 0.00 0 +ATOM 10 O 1 1 -2.769 -5.170 -2.186 0.00 0.00 0 +ATOM 11 H 1 1 -3.745 -5.330 -2.184 0.00 0.00 0 +ATOM 12 H 1 1 -2.593 -4.259 -1.844 0.00 0.00 0 +ATOM 13 O 1 1 -3.214 -2.522 -6.135 0.00 0.00 0 +ATOM 14 H 1 1 -2.459 -1.995 -5.960 0.00 0.00 0 +ATOM 15 H 1 1 -3.411 -2.416 -7.088 0.00 0.00 0 +ATOM 16 O 1 1 -5.769 -1.896 -4.862 0.00 0.00 0 +ATOM 17 H 1 1 -5.071 -2.108 -5.304 0.00 0.00 0 +ATOM 18 H 1 1 -5.696 -1.628 -4.058 0.00 0.00 0 +ATOM 19 O 1 1 -2.958 -2.564 -1.404 0.00 0.00 0 +ATOM 20 H 1 1 -2.252 -1.944 -1.850 0.00 0.00 0 +ATOM 21 H 1 1 -2.945 -2.607 -0.442 0.00 0.00 0 +ATOM 22 O 1 1 -5.419 -1.485 -2.317 0.00 0.00 0 +ATOM 23 H 1 1 -4.629 -1.702 -1.904 0.00 0.00 0 +ATOM 24 H 1 1 -6.058 -2.081 -1.815 0.00 0.00 0 +ATOM 25 O 1 1 -1.357 -6.329 -6.227 0.00 0.00 0 +ATOM 26 H 1 1 -2.080 -5.954 -5.789 0.00 0.00 0 +ATOM 27 H 1 1 -1.594 -6.350 -7.215 0.00 0.00 0 +ATOM 28 O 1 1 1.134 -5.358 -5.296 0.00 0.00 0 +ATOM 29 H 1 1 0.183 -5.639 -5.642 0.00 0.00 0 +ATOM 30 H 1 1 1.054 -5.021 -4.322 0.00 0.00 0 +ATOM 31 O 1 1 -0.937 -6.823 -1.066 0.00 0.00 0 +ATOM 32 H 1 1 -1.578 -6.021 -1.172 0.00 0.00 0 +ATOM 33 H 1 1 -0.819 -6.851 -0.182 0.00 0.00 0 +ATOM 34 O 1 1 0.818 -5.111 -2.607 0.00 0.00 0 +ATOM 35 H 1 1 0.075 -5.758 -2.149 0.00 0.00 0 +ATOM 36 H 1 1 1.647 -5.525 -2.175 0.00 0.00 0 +ATOM 37 O 1 1 1.498 -2.645 -5.971 0.00 0.00 0 +ATOM 38 H 1 1 1.568 -3.499 -5.622 0.00 0.00 0 +ATOM 39 H 1 1 1.773 -2.548 -6.917 0.00 0.00 0 +ATOM 40 O 1 1 -0.814 -1.349 -5.096 0.00 0.00 0 +ATOM 41 H 1 1 0.149 -1.640 -5.225 0.00 0.00 0 +ATOM 42 H 1 1 -0.830 -1.152 -4.117 0.00 0.00 0 +ATOM 43 O 1 1 0.930 -2.544 -1.221 0.00 0.00 0 +ATOM 44 H 1 1 0.770 -3.563 -1.577 0.00 0.00 0 +ATOM 45 H 1 1 1.763 -2.574 -1.701 0.00 0.00 0 +ATOM 46 O 1 1 -1.073 -1.031 -2.345 0.00 0.00 0 +ATOM 47 H 1 1 -0.483 -1.364 -1.850 0.00 0.00 0 +ATOM 48 H 1 1 -1.190 -0.166 -1.730 0.00 0.00 0 +ATOM 49 O 1 1 3.274 -6.788 -6.186 0.00 0.00 0 +ATOM 50 H 1 1 2.388 -6.521 -6.025 0.00 0.00 0 +ATOM 51 H 1 1 3.290 -6.459 -7.218 0.00 0.00 0 +ATOM 52 O 1 1 5.432 -5.629 -5.081 0.00 0.00 0 +ATOM 53 H 1 1 4.826 -6.059 -5.466 0.00 0.00 0 +ATOM 54 H 1 1 5.252 -4.687 -5.338 0.00 0.00 0 +ATOM 55 O 1 1 3.082 -6.044 -1.302 0.00 0.00 0 +ATOM 56 H 1 1 3.152 -6.909 -1.702 0.00 0.00 0 +ATOM 57 H 1 1 3.027 -6.383 -0.345 0.00 0.00 0 +ATOM 58 O 1 1 5.513 -5.268 -2.402 0.00 0.00 0 +ATOM 59 H 1 1 5.279 -5.314 -3.413 0.00 0.00 0 +ATOM 60 H 1 1 4.706 -5.441 -1.956 0.00 0.00 0 +ATOM 61 O 1 1 5.576 -2.865 -5.849 0.00 0.00 0 +ATOM 62 H 1 1 6.406 -2.570 -5.494 0.00 0.00 0 +ATOM 63 H 1 1 4.933 -2.189 -5.863 0.00 0.00 0 +ATOM 64 O 1 1 3.585 -1.263 -4.627 0.00 0.00 0 +ATOM 65 H 1 1 3.041 -1.905 -5.315 0.00 0.00 0 +ATOM 66 H 1 1 3.802 -1.569 -3.738 0.00 0.00 0 +ATOM 67 O 1 1 5.676 -2.660 -1.451 0.00 0.00 0 +ATOM 68 H 1 1 5.475 -3.505 -1.595 0.00 0.00 0 +ATOM 69 H 1 1 5.807 -2.652 -0.497 0.00 0.00 0 +ATOM 70 O 1 1 3.277 -1.451 -2.174 0.00 0.00 0 +ATOM 71 H 1 1 3.917 -2.203 -1.898 0.00 0.00 0 +ATOM 72 H 1 1 3.431 -0.519 -2.169 0.00 0.00 0 +ATOM 73 O 1 1 -5.756 1.265 -6.044 0.00 0.00 0 +ATOM 74 H 1 1 -6.104 0.387 -5.774 0.00 0.00 0 +ATOM 75 H 1 1 -5.565 1.207 -7.009 0.00 0.00 0 +ATOM 76 O 1 1 -3.663 2.585 -5.221 0.00 0.00 0 +ATOM 77 H 1 1 -4.475 2.041 -5.348 0.00 0.00 0 +ATOM 78 H 1 1 -2.960 1.994 -5.677 0.00 0.00 0 +ATOM 79 O 1 1 -5.581 1.177 -1.504 0.00 0.00 0 +ATOM 80 H 1 1 -5.653 0.222 -1.872 0.00 0.00 0 +ATOM 81 H 1 1 -6.477 1.539 -1.498 0.00 0.00 0 +ATOM 82 O 1 1 -3.357 2.533 -2.570 0.00 0.00 0 +ATOM 83 H 1 1 -3.455 2.620 -3.552 0.00 0.00 0 +ATOM 84 H 1 1 -4.115 2.231 -1.953 0.00 0.00 0 +ATOM 85 O 1 1 -3.587 5.368 -5.774 0.00 0.00 0 +ATOM 86 H 1 1 -3.530 4.568 -5.512 0.00 0.00 0 +ATOM 87 H 1 1 -4.157 6.047 -5.241 0.00 0.00 0 +ATOM 88 O 1 1 -5.849 6.966 -4.624 0.00 0.00 0 +ATOM 89 H 1 1 -5.694 7.795 -4.614 0.00 0.00 0 +ATOM 90 H 1 1 -5.708 6.778 -3.664 0.00 0.00 0 +ATOM 91 O 1 1 -3.455 5.007 -1.420 0.00 0.00 0 +ATOM 92 H 1 1 -3.466 4.119 -2.004 0.00 0.00 0 +ATOM 93 H 1 1 -2.648 5.438 -1.777 0.00 0.00 0 +ATOM 94 O 1 1 -5.543 6.844 -1.860 0.00 0.00 0 +ATOM 95 H 1 1 -5.333 7.849 -1.655 0.00 0.00 0 +ATOM 96 H 1 1 -4.872 6.292 -1.630 0.00 0.00 0 +ATOM 97 O 1 1 -1.368 1.154 -6.072 0.00 0.00 0 +ATOM 98 H 1 1 -1.108 0.203 -5.754 0.00 0.00 0 +ATOM 99 H 1 1 -1.193 0.976 -7.061 0.00 0.00 0 +ATOM 100 O 1 1 1.002 2.251 -5.122 0.00 0.00 0 +ATOM 101 H 1 1 0.293 1.769 -5.466 0.00 0.00 0 +ATOM 102 H 1 1 1.239 3.119 -5.464 0.00 0.00 0 +ATOM 103 O 1 1 -1.262 1.501 -1.261 0.00 0.00 0 +ATOM 104 H 1 1 -2.061 1.951 -1.562 0.00 0.00 0 +ATOM 105 H 1 1 -0.396 1.825 -1.743 0.00 0.00 0 +ATOM 106 O 1 1 1.056 2.669 -2.425 0.00 0.00 0 +ATOM 107 H 1 1 0.967 2.568 -3.405 0.00 0.00 0 +ATOM 108 H 1 1 1.339 3.476 -2.259 0.00 0.00 0 +ATOM 109 O 1 1 1.395 4.941 -5.913 0.00 0.00 0 +ATOM 110 H 1 1 0.515 5.425 -5.823 0.00 0.00 0 +ATOM 111 H 1 1 2.102 5.513 -5.627 0.00 0.00 0 +ATOM 112 O 1 1 -1.209 6.628 -5.320 0.00 0.00 0 +ATOM 113 H 1 1 -1.223 7.593 -5.773 0.00 0.00 0 +ATOM 114 H 1 1 -2.133 6.225 -5.471 0.00 0.00 0 +ATOM 115 O 1 1 1.288 5.621 -1.457 0.00 0.00 0 +ATOM 116 H 1 1 0.451 6.040 -1.453 0.00 0.00 0 +ATOM 117 H 1 1 1.240 5.220 -0.647 0.00 0.00 0 +ATOM 118 O 1 1 -1.406 6.489 -2.287 0.00 0.00 0 +ATOM 119 H 1 1 -1.552 7.254 -1.869 0.00 0.00 0 +ATOM 120 H 1 1 -0.931 6.541 -3.094 0.00 0.00 0 +ATOM 121 O 1 1 3.531 1.290 -5.715 0.00 0.00 0 +ATOM 122 H 1 1 3.777 0.347 -5.405 0.00 0.00 0 +ATOM 123 H 1 1 2.721 1.631 -5.453 0.00 0.00 0 +ATOM 124 O 1 1 5.690 2.958 -4.848 0.00 0.00 0 +ATOM 125 H 1 1 6.384 2.422 -5.352 0.00 0.00 0 +ATOM 126 H 1 1 4.793 2.617 -5.054 0.00 0.00 0 +ATOM 127 O 1 1 3.624 1.315 -1.273 0.00 0.00 0 +ATOM 128 H 1 1 2.785 1.852 -1.728 0.00 0.00 0 +ATOM 129 H 1 1 4.391 2.018 -1.501 0.00 0.00 0 +ATOM 130 O 1 1 5.960 2.910 -2.018 0.00 0.00 0 +ATOM 131 H 1 1 5.826 2.972 -2.940 0.00 0.00 0 +ATOM 132 H 1 1 5.877 3.816 -1.861 0.00 0.00 0 +ATOM 133 O 1 1 5.940 5.391 -6.059 0.00 0.00 0 +ATOM 134 H 1 1 6.477 5.926 -5.548 0.00 0.00 0 +ATOM 135 H 1 1 6.130 4.551 -5.766 0.00 0.00 0 +ATOM 136 O 1 1 3.494 6.359 -5.001 0.00 0.00 0 +ATOM 137 H 1 1 3.283 7.371 -5.246 0.00 0.00 0 +ATOM 138 H 1 1 4.247 5.982 -5.340 0.00 0.00 0 +ATOM 139 O 1 1 5.497 5.758 -1.162 0.00 0.00 0 +ATOM 140 H 1 1 6.396 6.083 -1.372 0.00 0.00 0 +ATOM 141 H 1 1 4.909 6.314 -1.871 0.00 0.00 0 +ATOM 142 O 1 1 3.507 7.055 -2.487 0.00 0.00 0 +ATOM 143 H 1 1 2.726 6.412 -2.217 0.00 0.00 0 +ATOM 144 H 1 1 3.607 6.641 -3.334 0.00 0.00 0 +ATOM 145 O 1 1 -5.815 -6.419 0.996 0.00 0.00 0 +ATOM 146 H 1 1 -6.556 -6.078 1.702 0.00 0.00 0 +ATOM 147 H 1 1 -5.819 -7.376 1.455 0.00 0.00 0 +ATOM 148 O 1 1 -3.707 -5.260 1.937 0.00 0.00 0 +ATOM 149 H 1 1 -4.608 -5.545 1.544 0.00 0.00 0 +ATOM 150 H 1 1 -3.243 -6.016 1.969 0.00 0.00 0 +ATOM 151 O 1 1 -5.512 -6.345 6.172 0.00 0.00 0 +ATOM 152 H 1 1 -5.699 -6.121 7.124 0.00 0.00 0 +ATOM 153 H 1 1 -6.001 -5.785 5.674 0.00 0.00 0 +ATOM 154 O 1 1 -3.911 -4.882 4.936 0.00 0.00 0 +ATOM 155 H 1 1 -3.823 -5.056 3.953 0.00 0.00 0 +ATOM 156 H 1 1 -4.490 -5.556 5.465 0.00 0.00 0 +ATOM 157 O 1 1 -3.390 -2.642 1.181 0.00 0.00 0 +ATOM 158 H 1 1 -3.456 -3.503 1.385 0.00 0.00 0 +ATOM 159 H 1 1 -2.781 -2.054 1.614 0.00 0.00 0 +ATOM 160 O 1 1 -5.821 -1.570 2.274 0.00 0.00 0 +ATOM 161 H 1 1 -4.999 -2.076 2.089 0.00 0.00 0 +ATOM 162 H 1 1 -5.694 -0.692 1.877 0.00 0.00 0 +ATOM 163 O 1 1 -3.331 -2.269 5.840 0.00 0.00 0 +ATOM 164 H 1 1 -3.406 -3.099 5.426 0.00 0.00 0 +ATOM 165 H 1 1 -2.563 -1.907 5.390 0.00 0.00 0 +ATOM 166 O 1 1 -5.665 -1.003 4.846 0.00 0.00 0 +ATOM 167 H 1 1 -5.746 -1.248 3.971 0.00 0.00 0 +ATOM 168 H 1 1 -4.732 -1.293 5.203 0.00 0.00 0 +ATOM 169 O 1 1 -1.835 -7.064 1.811 0.00 0.00 0 +ATOM 170 H 1 1 -1.045 -6.767 2.223 0.00 0.00 0 +ATOM 171 H 1 1 -1.765 -7.992 1.995 0.00 0.00 0 +ATOM 172 O 1 1 1.049 -5.606 2.512 0.00 0.00 0 +ATOM 173 H 1 1 1.021 -5.442 3.573 0.00 0.00 0 +ATOM 174 H 1 1 1.960 -6.024 2.219 0.00 0.00 0 +ATOM 175 O 1 1 -1.522 -6.366 5.597 0.00 0.00 0 +ATOM 176 H 1 1 -2.371 -6.061 5.364 0.00 0.00 0 +ATOM 177 H 1 1 -1.509 -7.291 5.419 0.00 0.00 0 +ATOM 178 O 1 1 0.781 -5.147 5.139 0.00 0.00 0 +ATOM 179 H 1 1 -0.110 -5.443 5.402 0.00 0.00 0 +ATOM 180 H 1 1 0.694 -4.174 5.459 0.00 0.00 0 +ATOM 181 O 1 1 1.054 -2.811 1.474 0.00 0.00 0 +ATOM 182 H 1 1 1.226 -2.799 0.684 0.00 0.00 0 +ATOM 183 H 1 1 0.735 -3.705 1.679 0.00 0.00 0 +ATOM 184 O 1 1 -1.341 -1.631 2.451 0.00 0.00 0 +ATOM 185 H 1 1 -0.788 -2.144 2.026 0.00 0.00 0 +ATOM 186 H 1 1 -0.802 -0.809 1.853 0.00 0.00 0 +ATOM 187 O 1 1 1.234 -2.590 6.130 0.00 0.00 0 +ATOM 188 H 1 1 0.499 -2.015 5.708 0.00 0.00 0 +ATOM 189 H 1 1 1.848 -2.110 5.670 0.00 0.00 0 +ATOM 190 O 1 1 -0.937 -1.205 5.166 0.00 0.00 0 +ATOM 191 H 1 1 -0.950 -1.258 4.115 0.00 0.00 0 +ATOM 192 H 1 1 -0.726 -0.557 5.604 0.00 0.00 0 +ATOM 193 O 1 1 3.317 -6.805 1.245 0.00 0.00 0 +ATOM 194 H 1 1 4.172 -6.677 1.692 0.00 0.00 0 +ATOM 195 H 1 1 3.140 -7.605 1.601 0.00 0.00 0 +ATOM 196 O 1 1 5.633 -5.420 2.196 0.00 0.00 0 +ATOM 197 H 1 1 5.584 -5.317 3.142 0.00 0.00 0 +ATOM 198 H 1 1 5.471 -4.646 1.710 0.00 0.00 0 +ATOM 199 O 1 1 3.301 -6.061 5.990 0.00 0.00 0 +ATOM 200 H 1 1 2.527 -5.875 5.238 0.00 0.00 0 +ATOM 201 H 1 1 3.502 -6.934 5.656 0.00 0.00 0 +ATOM 202 O 1 1 5.794 -4.907 4.976 0.00 0.00 0 +ATOM 203 H 1 1 5.111 -5.497 5.333 0.00 0.00 0 +ATOM 204 H 1 1 5.458 -3.922 5.007 0.00 0.00 0 +ATOM 205 O 1 1 5.599 -2.916 1.280 0.00 0.00 0 +ATOM 206 H 1 1 6.407 -2.757 1.728 0.00 0.00 0 +ATOM 207 H 1 1 4.759 -2.460 1.768 0.00 0.00 0 +ATOM 208 O 1 1 3.386 -1.904 2.396 0.00 0.00 0 +ATOM 209 H 1 1 2.463 -1.992 1.881 0.00 0.00 0 +ATOM 210 H 1 1 3.279 -1.646 3.402 0.00 0.00 0 +ATOM 211 O 1 1 5.405 -2.247 6.112 0.00 0.00 0 +ATOM 212 H 1 1 5.716 -2.445 6.945 0.00 0.00 0 +ATOM 213 H 1 1 6.163 -1.900 5.667 0.00 0.00 0 +ATOM 214 O 1 1 3.110 -0.997 4.881 0.00 0.00 0 +ATOM 215 H 1 1 4.069 -1.158 5.321 0.00 0.00 0 +ATOM 216 H 1 1 2.973 -0.059 4.841 0.00 0.00 0 +ATOM 217 O 1 1 -5.703 1.085 1.300 0.00 0.00 0 +ATOM 218 H 1 1 -5.674 1.324 0.290 0.00 0.00 0 +ATOM 219 H 1 1 -6.516 1.539 1.516 0.00 0.00 0 +ATOM 220 O 1 1 -3.220 2.397 2.324 0.00 0.00 0 +ATOM 221 H 1 1 -4.024 1.792 2.353 0.00 0.00 0 +ATOM 222 H 1 1 -2.464 1.940 1.943 0.00 0.00 0 +ATOM 223 O 1 1 -5.746 1.489 5.855 0.00 0.00 0 +ATOM 224 H 1 1 -5.754 0.529 5.728 0.00 0.00 0 +ATOM 225 H 1 1 -6.449 1.674 5.361 0.00 0.00 0 +ATOM 226 O 1 1 -2.901 2.517 5.239 0.00 0.00 0 +ATOM 227 H 1 1 -2.936 2.272 4.301 0.00 0.00 0 +ATOM 228 H 1 1 -3.731 2.407 5.489 0.00 0.00 0 +ATOM 229 O 1 1 -3.333 5.053 1.184 0.00 0.00 0 +ATOM 230 H 1 1 -3.288 4.892 0.223 0.00 0.00 0 +ATOM 231 H 1 1 -3.374 4.097 1.537 0.00 0.00 0 +ATOM 232 O 1 1 -5.731 6.633 2.044 0.00 0.00 0 +ATOM 233 H 1 1 -4.890 6.178 1.658 0.00 0.00 0 +ATOM 234 H 1 1 -5.613 6.548 3.027 0.00 0.00 0 +ATOM 235 O 1 1 -3.260 5.304 5.977 0.00 0.00 0 +ATOM 236 H 1 1 -3.557 5.269 6.759 0.00 0.00 0 +ATOM 237 H 1 1 -3.239 4.292 5.527 0.00 0.00 0 +ATOM 238 O 1 1 -5.527 6.439 4.877 0.00 0.00 0 +ATOM 239 H 1 1 -5.631 7.323 5.193 0.00 0.00 0 +ATOM 240 H 1 1 -4.952 5.888 5.313 0.00 0.00 0 +ATOM 241 O 1 1 -1.131 0.772 1.446 0.00 0.00 0 +ATOM 242 H 1 1 -0.968 0.880 0.386 0.00 0.00 0 +ATOM 243 H 1 1 -0.599 1.360 1.851 0.00 0.00 0 +ATOM 244 O 1 1 1.155 2.178 2.136 0.00 0.00 0 +ATOM 245 H 1 1 1.244 2.405 3.101 0.00 0.00 0 +ATOM 246 H 1 1 1.984 1.794 2.037 0.00 0.00 0 +ATOM 247 O 1 1 -0.703 1.429 6.031 0.00 0.00 0 +ATOM 248 H 1 1 -1.624 1.692 5.584 0.00 0.00 0 +ATOM 249 H 1 1 -0.159 2.163 5.710 0.00 0.00 0 +ATOM 250 O 1 1 1.393 2.978 4.700 0.00 0.00 0 +ATOM 251 H 1 1 1.399 3.840 5.168 0.00 0.00 0 +ATOM 252 H 1 1 1.856 2.432 5.445 0.00 0.00 0 +ATOM 253 O 1 1 1.104 4.871 1.324 0.00 0.00 0 +ATOM 254 H 1 1 1.256 3.968 1.522 0.00 0.00 0 +ATOM 255 H 1 1 0.323 5.311 1.554 0.00 0.00 0 +ATOM 256 O 1 1 -1.079 6.110 2.312 0.00 0.00 0 +ATOM 257 H 1 1 -1.727 5.602 1.813 0.00 0.00 0 +ATOM 258 H 1 1 -1.020 6.071 3.289 0.00 0.00 0 +ATOM 259 O 1 1 1.544 5.099 6.127 0.00 0.00 0 +ATOM 260 H 1 1 1.443 5.158 7.051 0.00 0.00 0 +ATOM 261 H 1 1 2.103 5.712 6.315 0.00 0.00 0 +ATOM 262 O 1 1 -0.924 6.561 5.059 0.00 0.00 0 +ATOM 263 H 1 1 -1.420 5.707 5.420 0.00 0.00 0 +ATOM 264 H 1 1 0.003 6.342 4.997 0.00 0.00 0 +ATOM 265 O 1 1 3.397 0.802 1.475 0.00 0.00 0 +ATOM 266 H 1 1 3.364 0.937 0.503 0.00 0.00 0 +ATOM 267 H 1 1 3.231 -0.045 1.496 0.00 0.00 0 +ATOM 268 O 1 1 5.658 2.431 2.009 0.00 0.00 0 +ATOM 269 H 1 1 4.844 1.894 1.722 0.00 0.00 0 +ATOM 270 H 1 1 5.442 3.405 1.884 0.00 0.00 0 +ATOM 271 O 1 1 3.421 1.642 6.242 0.00 0.00 0 +ATOM 272 H 1 1 3.500 1.702 7.267 0.00 0.00 0 +ATOM 273 H 1 1 4.186 1.983 5.823 0.00 0.00 0 +ATOM 274 O 1 1 5.461 2.418 4.656 0.00 0.00 0 +ATOM 275 H 1 1 5.359 2.572 3.633 0.00 0.00 0 +ATOM 276 H 1 1 5.266 3.262 5.077 0.00 0.00 0 +ATOM 277 O 1 1 5.591 5.264 1.516 0.00 0.00 0 +ATOM 278 H 1 1 5.635 5.504 0.679 0.00 0.00 0 +ATOM 279 H 1 1 6.503 5.558 1.675 0.00 0.00 0 +ATOM 280 O 1 1 3.353 6.492 2.699 0.00 0.00 0 +ATOM 281 H 1 1 2.649 5.926 2.296 0.00 0.00 0 +ATOM 282 H 1 1 4.501 6.294 2.352 0.00 0.00 0 +ATOM 283 O 1 1 6.043 4.951 6.001 0.00 0.00 0 +ATOM 284 H 1 1 5.845 5.191 6.956 0.00 0.00 0 +ATOM 285 H 1 1 6.740 5.529 5.620 0.00 0.00 0 +ATOM 286 O 1 1 3.718 6.888 5.546 0.00 0.00 0 +ATOM 287 H 1 1 3.595 6.966 4.611 0.00 0.00 0 +ATOM 288 H 1 1 4.536 6.422 5.882 0.00 0.00 0 +END +TITLE Step: 10 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.551 15.646 14.751 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.568 -6.237 -5.696 0.00 0.00 0 +ATOM 2 H 1 1 -4.990 -5.953 -4.975 0.00 0.00 0 +ATOM 3 H 1 1 -6.462 -6.010 -5.365 0.00 0.00 0 +ATOM 4 O 1 1 -3.435 -4.869 -4.862 0.00 0.00 0 +ATOM 5 H 1 1 -3.252 -4.859 -3.932 0.00 0.00 0 +ATOM 6 H 1 1 -3.286 -3.923 -5.078 0.00 0.00 0 +ATOM 7 O 1 1 -5.407 -5.839 -1.818 0.00 0.00 0 +ATOM 8 H 1 1 -6.361 -5.548 -2.110 0.00 0.00 0 +ATOM 9 H 1 1 -5.645 -6.188 -0.884 0.00 0.00 0 +ATOM 10 O 1 1 -2.766 -5.166 -2.190 0.00 0.00 0 +ATOM 11 H 1 1 -3.747 -5.296 -2.144 0.00 0.00 0 +ATOM 12 H 1 1 -2.626 -4.263 -1.847 0.00 0.00 0 +ATOM 13 O 1 1 -3.214 -2.526 -6.133 0.00 0.00 0 +ATOM 14 H 1 1 -2.392 -1.986 -5.910 0.00 0.00 0 +ATOM 15 H 1 1 -3.431 -2.381 -7.074 0.00 0.00 0 +ATOM 16 O 1 1 -5.788 -1.898 -4.866 0.00 0.00 0 +ATOM 17 H 1 1 -4.926 -2.123 -5.327 0.00 0.00 0 +ATOM 18 H 1 1 -5.661 -1.558 -3.933 0.00 0.00 0 +ATOM 19 O 1 1 -2.952 -2.573 -1.420 0.00 0.00 0 +ATOM 20 H 1 1 -2.288 -1.932 -1.834 0.00 0.00 0 +ATOM 21 H 1 1 -2.936 -2.546 -0.414 0.00 0.00 0 +ATOM 22 O 1 1 -5.418 -1.471 -2.311 0.00 0.00 0 +ATOM 23 H 1 1 -4.573 -1.742 -1.836 0.00 0.00 0 +ATOM 24 H 1 1 -6.060 -2.040 -1.850 0.00 0.00 0 +ATOM 25 O 1 1 -1.355 -6.330 -6.213 0.00 0.00 0 +ATOM 26 H 1 1 -2.138 -5.953 -5.758 0.00 0.00 0 +ATOM 27 H 1 1 -1.541 -6.311 -7.126 0.00 0.00 0 +ATOM 28 O 1 1 1.131 -5.351 -5.289 0.00 0.00 0 +ATOM 29 H 1 1 0.220 -5.658 -5.587 0.00 0.00 0 +ATOM 30 H 1 1 1.005 -5.071 -4.365 0.00 0.00 0 +ATOM 31 O 1 1 -0.930 -6.826 -1.072 0.00 0.00 0 +ATOM 32 H 1 1 -1.532 -6.055 -1.156 0.00 0.00 0 +ATOM 33 H 1 1 -0.822 -6.820 -0.082 0.00 0.00 0 +ATOM 34 O 1 1 0.808 -5.113 -2.611 0.00 0.00 0 +ATOM 35 H 1 1 0.118 -5.719 -2.166 0.00 0.00 0 +ATOM 36 H 1 1 1.642 -5.484 -2.165 0.00 0.00 0 +ATOM 37 O 1 1 1.495 -2.625 -5.977 0.00 0.00 0 +ATOM 38 H 1 1 1.596 -3.530 -5.662 0.00 0.00 0 +ATOM 39 H 1 1 1.699 -2.531 -6.919 0.00 0.00 0 +ATOM 40 O 1 1 -0.813 -1.355 -5.098 0.00 0.00 0 +ATOM 41 H 1 1 0.117 -1.642 -5.236 0.00 0.00 0 +ATOM 42 H 1 1 -0.856 -1.110 -4.148 0.00 0.00 0 +ATOM 43 O 1 1 0.926 -2.566 -1.228 0.00 0.00 0 +ATOM 44 H 1 1 0.766 -3.538 -1.538 0.00 0.00 0 +ATOM 45 H 1 1 1.791 -2.534 -1.710 0.00 0.00 0 +ATOM 46 O 1 1 -1.080 -1.026 -2.350 0.00 0.00 0 +ATOM 47 H 1 1 -0.334 -1.446 -1.769 0.00 0.00 0 +ATOM 48 H 1 1 -1.187 -0.206 -1.803 0.00 0.00 0 +ATOM 49 O 1 1 3.270 -6.791 -6.189 0.00 0.00 0 +ATOM 50 H 1 1 2.354 -6.474 -6.004 0.00 0.00 0 +ATOM 51 H 1 1 3.320 -6.491 -7.145 0.00 0.00 0 +ATOM 52 O 1 1 5.448 -5.623 -5.083 0.00 0.00 0 +ATOM 53 H 1 1 4.637 -6.115 -5.533 0.00 0.00 0 +ATOM 54 H 1 1 5.283 -4.686 -5.318 0.00 0.00 0 +ATOM 55 O 1 1 3.084 -6.058 -1.290 0.00 0.00 0 +ATOM 56 H 1 1 3.157 -6.956 -1.712 0.00 0.00 0 +ATOM 57 H 1 1 3.074 -6.342 -0.380 0.00 0.00 0 +ATOM 58 O 1 1 5.511 -5.266 -2.406 0.00 0.00 0 +ATOM 59 H 1 1 5.271 -5.313 -3.350 0.00 0.00 0 +ATOM 60 H 1 1 4.672 -5.468 -1.957 0.00 0.00 0 +ATOM 61 O 1 1 5.580 -2.861 -5.843 0.00 0.00 0 +ATOM 62 H 1 1 6.409 -2.533 -5.473 0.00 0.00 0 +ATOM 63 H 1 1 4.880 -2.163 -5.806 0.00 0.00 0 +ATOM 64 O 1 1 3.603 -1.255 -4.639 0.00 0.00 0 +ATOM 65 H 1 1 3.113 -1.922 -5.224 0.00 0.00 0 +ATOM 66 H 1 1 3.795 -1.567 -3.716 0.00 0.00 0 +ATOM 67 O 1 1 5.677 -2.651 -1.454 0.00 0.00 0 +ATOM 68 H 1 1 5.536 -3.643 -1.566 0.00 0.00 0 +ATOM 69 H 1 1 5.831 -2.631 -0.496 0.00 0.00 0 +ATOM 70 O 1 1 3.283 -1.460 -2.185 0.00 0.00 0 +ATOM 71 H 1 1 3.961 -2.055 -1.833 0.00 0.00 0 +ATOM 72 H 1 1 3.492 -0.488 -2.184 0.00 0.00 0 +ATOM 73 O 1 1 -5.760 1.272 -6.046 0.00 0.00 0 +ATOM 74 H 1 1 -6.076 0.394 -5.769 0.00 0.00 0 +ATOM 75 H 1 1 -5.566 1.234 -6.981 0.00 0.00 0 +ATOM 76 O 1 1 -3.662 2.589 -5.201 0.00 0.00 0 +ATOM 77 H 1 1 -4.453 2.095 -5.333 0.00 0.00 0 +ATOM 78 H 1 1 -2.976 1.940 -5.650 0.00 0.00 0 +ATOM 79 O 1 1 -5.583 1.182 -1.514 0.00 0.00 0 +ATOM 80 H 1 1 -5.650 0.261 -1.863 0.00 0.00 0 +ATOM 81 H 1 1 -6.463 1.591 -1.545 0.00 0.00 0 +ATOM 82 O 1 1 -3.355 2.523 -2.565 0.00 0.00 0 +ATOM 83 H 1 1 -3.514 2.644 -3.530 0.00 0.00 0 +ATOM 84 H 1 1 -4.165 2.257 -1.991 0.00 0.00 0 +ATOM 85 O 1 1 -3.576 5.381 -5.762 0.00 0.00 0 +ATOM 86 H 1 1 -3.552 4.385 -5.453 0.00 0.00 0 +ATOM 87 H 1 1 -4.076 5.989 -5.253 0.00 0.00 0 +ATOM 88 O 1 1 -5.839 6.966 -4.626 0.00 0.00 0 +ATOM 89 H 1 1 -5.645 7.958 -4.690 0.00 0.00 0 +ATOM 90 H 1 1 -5.691 6.785 -3.701 0.00 0.00 0 +ATOM 91 O 1 1 -3.440 5.004 -1.430 0.00 0.00 0 +ATOM 92 H 1 1 -3.443 4.130 -1.920 0.00 0.00 0 +ATOM 93 H 1 1 -2.683 5.453 -1.811 0.00 0.00 0 +ATOM 94 O 1 1 -5.538 6.846 -1.866 0.00 0.00 0 +ATOM 95 H 1 1 -5.309 7.817 -1.657 0.00 0.00 0 +ATOM 96 H 1 1 -4.788 6.235 -1.636 0.00 0.00 0 +ATOM 97 O 1 1 -1.376 1.159 -6.085 0.00 0.00 0 +ATOM 98 H 1 1 -1.151 0.218 -5.794 0.00 0.00 0 +ATOM 99 H 1 1 -1.171 0.998 -7.049 0.00 0.00 0 +ATOM 100 O 1 1 1.004 2.237 -5.132 0.00 0.00 0 +ATOM 101 H 1 1 0.227 1.776 -5.470 0.00 0.00 0 +ATOM 102 H 1 1 1.244 3.092 -5.518 0.00 0.00 0 +ATOM 103 O 1 1 -1.255 1.508 -1.256 0.00 0.00 0 +ATOM 104 H 1 1 -2.052 1.962 -1.601 0.00 0.00 0 +ATOM 105 H 1 1 -0.408 1.845 -1.694 0.00 0.00 0 +ATOM 106 O 1 1 1.059 2.665 -2.437 0.00 0.00 0 +ATOM 107 H 1 1 0.950 2.557 -3.425 0.00 0.00 0 +ATOM 108 H 1 1 1.408 3.577 -2.283 0.00 0.00 0 +ATOM 109 O 1 1 1.383 4.940 -5.912 0.00 0.00 0 +ATOM 110 H 1 1 0.541 5.495 -5.778 0.00 0.00 0 +ATOM 111 H 1 1 2.114 5.546 -5.623 0.00 0.00 0 +ATOM 112 O 1 1 -1.207 6.630 -5.331 0.00 0.00 0 +ATOM 113 H 1 1 -1.225 7.559 -5.719 0.00 0.00 0 +ATOM 114 H 1 1 -2.041 6.207 -5.454 0.00 0.00 0 +ATOM 115 O 1 1 1.276 5.614 -1.464 0.00 0.00 0 +ATOM 116 H 1 1 0.392 6.044 -1.458 0.00 0.00 0 +ATOM 117 H 1 1 1.202 5.148 -0.600 0.00 0.00 0 +ATOM 118 O 1 1 -1.401 6.481 -2.276 0.00 0.00 0 +ATOM 119 H 1 1 -1.558 7.347 -1.849 0.00 0.00 0 +ATOM 120 H 1 1 -0.919 6.595 -3.095 0.00 0.00 0 +ATOM 121 O 1 1 3.529 1.286 -5.722 0.00 0.00 0 +ATOM 122 H 1 1 3.706 0.379 -5.420 0.00 0.00 0 +ATOM 123 H 1 1 2.680 1.605 -5.413 0.00 0.00 0 +ATOM 124 O 1 1 5.700 2.953 -4.841 0.00 0.00 0 +ATOM 125 H 1 1 6.335 2.403 -5.357 0.00 0.00 0 +ATOM 126 H 1 1 4.800 2.565 -5.096 0.00 0.00 0 +ATOM 127 O 1 1 3.623 1.319 -1.273 0.00 0.00 0 +ATOM 128 H 1 1 2.902 1.800 -1.653 0.00 0.00 0 +ATOM 129 H 1 1 4.321 1.936 -1.481 0.00 0.00 0 +ATOM 130 O 1 1 5.950 2.906 -2.023 0.00 0.00 0 +ATOM 131 H 1 1 5.811 2.989 -2.997 0.00 0.00 0 +ATOM 132 H 1 1 5.888 3.861 -1.874 0.00 0.00 0 +ATOM 133 O 1 1 5.928 5.379 -6.063 0.00 0.00 0 +ATOM 134 H 1 1 6.533 5.941 -5.489 0.00 0.00 0 +ATOM 135 H 1 1 6.186 4.518 -5.730 0.00 0.00 0 +ATOM 136 O 1 1 3.475 6.365 -5.005 0.00 0.00 0 +ATOM 137 H 1 1 3.299 7.316 -5.236 0.00 0.00 0 +ATOM 138 H 1 1 4.313 5.982 -5.465 0.00 0.00 0 +ATOM 139 O 1 1 5.497 5.775 -1.151 0.00 0.00 0 +ATOM 140 H 1 1 6.399 6.083 -1.428 0.00 0.00 0 +ATOM 141 H 1 1 4.933 6.254 -1.809 0.00 0.00 0 +ATOM 142 O 1 1 3.515 7.054 -2.475 0.00 0.00 0 +ATOM 143 H 1 1 2.743 6.483 -2.205 0.00 0.00 0 +ATOM 144 H 1 1 3.661 6.614 -3.345 0.00 0.00 0 +ATOM 145 O 1 1 -5.819 -6.434 0.996 0.00 0.00 0 +ATOM 146 H 1 1 -6.546 -6.107 1.585 0.00 0.00 0 +ATOM 147 H 1 1 -5.834 -7.351 1.417 0.00 0.00 0 +ATOM 148 O 1 1 -3.709 -5.251 1.938 0.00 0.00 0 +ATOM 149 H 1 1 -4.554 -5.513 1.536 0.00 0.00 0 +ATOM 150 H 1 1 -3.157 -6.110 1.945 0.00 0.00 0 +ATOM 151 O 1 1 -5.515 -6.351 6.164 0.00 0.00 0 +ATOM 152 H 1 1 -5.710 -6.118 7.139 0.00 0.00 0 +ATOM 153 H 1 1 -6.036 -5.667 5.667 0.00 0.00 0 +ATOM 154 O 1 1 -3.908 -4.878 4.939 0.00 0.00 0 +ATOM 155 H 1 1 -3.879 -5.031 4.000 0.00 0.00 0 +ATOM 156 H 1 1 -4.450 -5.542 5.447 0.00 0.00 0 +ATOM 157 O 1 1 -3.388 -2.634 1.188 0.00 0.00 0 +ATOM 158 H 1 1 -3.411 -3.623 1.413 0.00 0.00 0 +ATOM 159 H 1 1 -2.717 -2.061 1.699 0.00 0.00 0 +ATOM 160 O 1 1 -5.817 -1.569 2.268 0.00 0.00 0 +ATOM 161 H 1 1 -4.978 -2.056 2.053 0.00 0.00 0 +ATOM 162 H 1 1 -5.703 -0.670 1.821 0.00 0.00 0 +ATOM 163 O 1 1 -3.337 -2.275 5.834 0.00 0.00 0 +ATOM 164 H 1 1 -3.450 -3.184 5.488 0.00 0.00 0 +ATOM 165 H 1 1 -2.570 -1.879 5.373 0.00 0.00 0 +ATOM 166 O 1 1 -5.672 -1.007 4.839 0.00 0.00 0 +ATOM 167 H 1 1 -5.758 -1.267 3.885 0.00 0.00 0 +ATOM 168 H 1 1 -4.807 -1.309 5.124 0.00 0.00 0 +ATOM 169 O 1 1 -1.844 -7.057 1.832 0.00 0.00 0 +ATOM 170 H 1 1 -1.031 -6.739 2.231 0.00 0.00 0 +ATOM 171 H 1 1 -1.765 -8.002 1.977 0.00 0.00 0 +ATOM 172 O 1 1 1.058 -5.601 2.527 0.00 0.00 0 +ATOM 173 H 1 1 1.003 -5.418 3.476 0.00 0.00 0 +ATOM 174 H 1 1 1.930 -5.997 2.273 0.00 0.00 0 +ATOM 175 O 1 1 -1.516 -6.364 5.597 0.00 0.00 0 +ATOM 176 H 1 1 -2.396 -6.041 5.368 0.00 0.00 0 +ATOM 177 H 1 1 -1.485 -7.374 5.479 0.00 0.00 0 +ATOM 178 O 1 1 0.785 -5.148 5.130 0.00 0.00 0 +ATOM 179 H 1 1 -0.084 -5.442 5.401 0.00 0.00 0 +ATOM 180 H 1 1 0.689 -4.231 5.526 0.00 0.00 0 +ATOM 181 O 1 1 1.057 -2.815 1.484 0.00 0.00 0 +ATOM 182 H 1 1 1.239 -2.837 0.443 0.00 0.00 0 +ATOM 183 H 1 1 0.787 -3.698 1.655 0.00 0.00 0 +ATOM 184 O 1 1 -1.332 -1.626 2.451 0.00 0.00 0 +ATOM 185 H 1 1 -0.745 -2.291 1.979 0.00 0.00 0 +ATOM 186 H 1 1 -0.947 -0.881 1.928 0.00 0.00 0 +ATOM 187 O 1 1 1.208 -2.586 6.147 0.00 0.00 0 +ATOM 188 H 1 1 0.422 -2.077 5.735 0.00 0.00 0 +ATOM 189 H 1 1 1.888 -2.065 5.624 0.00 0.00 0 +ATOM 190 O 1 1 -0.931 -1.216 5.160 0.00 0.00 0 +ATOM 191 H 1 1 -0.896 -1.219 4.192 0.00 0.00 0 +ATOM 192 H 1 1 -0.642 -0.379 5.696 0.00 0.00 0 +ATOM 193 O 1 1 3.320 -6.783 1.236 0.00 0.00 0 +ATOM 194 H 1 1 4.172 -6.691 1.705 0.00 0.00 0 +ATOM 195 H 1 1 3.159 -7.665 1.631 0.00 0.00 0 +ATOM 196 O 1 1 5.629 -5.426 2.193 0.00 0.00 0 +ATOM 197 H 1 1 5.567 -5.257 3.133 0.00 0.00 0 +ATOM 198 H 1 1 5.455 -4.565 1.669 0.00 0.00 0 +ATOM 199 O 1 1 3.298 -6.057 5.978 0.00 0.00 0 +ATOM 200 H 1 1 2.548 -5.863 5.360 0.00 0.00 0 +ATOM 201 H 1 1 3.500 -6.945 5.637 0.00 0.00 0 +ATOM 202 O 1 1 5.789 -4.912 4.974 0.00 0.00 0 +ATOM 203 H 1 1 5.053 -5.435 5.338 0.00 0.00 0 +ATOM 204 H 1 1 5.455 -4.038 4.988 0.00 0.00 0 +ATOM 205 O 1 1 5.580 -2.919 1.289 0.00 0.00 0 +ATOM 206 H 1 1 6.412 -2.734 1.726 0.00 0.00 0 +ATOM 207 H 1 1 4.823 -2.459 1.812 0.00 0.00 0 +ATOM 208 O 1 1 3.391 -1.914 2.388 0.00 0.00 0 +ATOM 209 H 1 1 2.497 -1.993 1.994 0.00 0.00 0 +ATOM 210 H 1 1 3.245 -1.625 3.338 0.00 0.00 0 +ATOM 211 O 1 1 5.408 -2.243 6.115 0.00 0.00 0 +ATOM 212 H 1 1 5.731 -2.445 7.013 0.00 0.00 0 +ATOM 213 H 1 1 6.206 -1.878 5.679 0.00 0.00 0 +ATOM 214 O 1 1 3.105 -1.003 4.894 0.00 0.00 0 +ATOM 215 H 1 1 3.986 -1.154 5.341 0.00 0.00 0 +ATOM 216 H 1 1 2.985 -0.045 4.880 0.00 0.00 0 +ATOM 217 O 1 1 -5.697 1.089 1.298 0.00 0.00 0 +ATOM 218 H 1 1 -5.653 1.260 0.343 0.00 0.00 0 +ATOM 219 H 1 1 -6.504 1.539 1.568 0.00 0.00 0 +ATOM 220 O 1 1 -3.229 2.391 2.320 0.00 0.00 0 +ATOM 221 H 1 1 -3.964 1.773 2.380 0.00 0.00 0 +ATOM 222 H 1 1 -2.445 1.927 1.940 0.00 0.00 0 +ATOM 223 O 1 1 -5.739 1.495 5.843 0.00 0.00 0 +ATOM 224 H 1 1 -5.788 0.490 5.691 0.00 0.00 0 +ATOM 225 H 1 1 -6.492 1.725 5.243 0.00 0.00 0 +ATOM 226 O 1 1 -2.911 2.519 5.235 0.00 0.00 0 +ATOM 227 H 1 1 -2.920 2.292 4.288 0.00 0.00 0 +ATOM 228 H 1 1 -3.828 2.349 5.521 0.00 0.00 0 +ATOM 229 O 1 1 -3.345 5.052 1.188 0.00 0.00 0 +ATOM 230 H 1 1 -3.351 4.864 0.253 0.00 0.00 0 +ATOM 231 H 1 1 -3.348 4.132 1.519 0.00 0.00 0 +ATOM 232 O 1 1 -5.725 6.623 2.039 0.00 0.00 0 +ATOM 233 H 1 1 -4.924 6.161 1.724 0.00 0.00 0 +ATOM 234 H 1 1 -5.613 6.509 3.012 0.00 0.00 0 +ATOM 235 O 1 1 -3.265 5.300 5.945 0.00 0.00 0 +ATOM 236 H 1 1 -3.501 5.206 6.974 0.00 0.00 0 +ATOM 237 H 1 1 -3.249 4.421 5.616 0.00 0.00 0 +ATOM 238 O 1 1 -5.524 6.440 4.864 0.00 0.00 0 +ATOM 239 H 1 1 -5.574 7.331 5.225 0.00 0.00 0 +ATOM 240 H 1 1 -4.868 5.887 5.407 0.00 0.00 0 +ATOM 241 O 1 1 -1.139 0.769 1.446 0.00 0.00 0 +ATOM 242 H 1 1 -1.037 0.913 0.477 0.00 0.00 0 +ATOM 243 H 1 1 -0.526 1.401 1.909 0.00 0.00 0 +ATOM 244 O 1 1 1.143 2.176 2.143 0.00 0.00 0 +ATOM 245 H 1 1 1.248 2.407 3.132 0.00 0.00 0 +ATOM 246 H 1 1 2.087 1.776 2.065 0.00 0.00 0 +ATOM 247 O 1 1 -0.708 1.425 6.033 0.00 0.00 0 +ATOM 248 H 1 1 -1.564 1.705 5.656 0.00 0.00 0 +ATOM 249 H 1 1 -0.164 2.172 5.738 0.00 0.00 0 +ATOM 250 O 1 1 1.410 2.972 4.703 0.00 0.00 0 +ATOM 251 H 1 1 1.430 3.864 5.160 0.00 0.00 0 +ATOM 252 H 1 1 1.825 2.462 5.407 0.00 0.00 0 +ATOM 253 O 1 1 1.112 4.865 1.316 0.00 0.00 0 +ATOM 254 H 1 1 1.203 3.908 1.513 0.00 0.00 0 +ATOM 255 H 1 1 0.287 5.283 1.606 0.00 0.00 0 +ATOM 256 O 1 1 -1.056 6.106 2.299 0.00 0.00 0 +ATOM 257 H 1 1 -1.793 5.592 1.876 0.00 0.00 0 +ATOM 258 H 1 1 -0.967 6.033 3.281 0.00 0.00 0 +ATOM 259 O 1 1 1.538 5.101 6.138 0.00 0.00 0 +ATOM 260 H 1 1 1.408 5.073 7.103 0.00 0.00 0 +ATOM 261 H 1 1 2.177 5.865 6.357 0.00 0.00 0 +ATOM 262 O 1 1 -0.936 6.544 5.061 0.00 0.00 0 +ATOM 263 H 1 1 -1.378 5.775 5.404 0.00 0.00 0 +ATOM 264 H 1 1 -0.025 6.334 5.015 0.00 0.00 0 +ATOM 265 O 1 1 3.391 0.803 1.464 0.00 0.00 0 +ATOM 266 H 1 1 3.395 0.881 0.540 0.00 0.00 0 +ATOM 267 H 1 1 3.247 -0.180 1.539 0.00 0.00 0 +ATOM 268 O 1 1 5.645 2.437 1.998 0.00 0.00 0 +ATOM 269 H 1 1 4.840 1.987 1.759 0.00 0.00 0 +ATOM 270 H 1 1 5.462 3.383 1.874 0.00 0.00 0 +ATOM 271 O 1 1 3.409 1.648 6.253 0.00 0.00 0 +ATOM 272 H 1 1 3.543 1.713 7.268 0.00 0.00 0 +ATOM 273 H 1 1 4.192 1.995 5.798 0.00 0.00 0 +ATOM 274 O 1 1 5.464 2.420 4.668 0.00 0.00 0 +ATOM 275 H 1 1 5.346 2.604 3.695 0.00 0.00 0 +ATOM 276 H 1 1 5.300 3.321 5.061 0.00 0.00 0 +ATOM 277 O 1 1 5.579 5.256 1.514 0.00 0.00 0 +ATOM 278 H 1 1 5.629 5.542 0.512 0.00 0.00 0 +ATOM 279 H 1 1 6.502 5.564 1.747 0.00 0.00 0 +ATOM 280 O 1 1 3.350 6.497 2.694 0.00 0.00 0 +ATOM 281 H 1 1 2.700 5.923 2.281 0.00 0.00 0 +ATOM 282 H 1 1 4.336 6.292 2.371 0.00 0.00 0 +ATOM 283 O 1 1 6.037 4.944 5.992 0.00 0.00 0 +ATOM 284 H 1 1 5.849 5.160 6.913 0.00 0.00 0 +ATOM 285 H 1 1 6.705 5.523 5.659 0.00 0.00 0 +ATOM 286 O 1 1 3.717 6.890 5.540 0.00 0.00 0 +ATOM 287 H 1 1 3.585 6.950 4.575 0.00 0.00 0 +ATOM 288 H 1 1 4.486 6.464 5.860 0.00 0.00 0 +END +TITLE Step: 20 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.528 15.612 14.725 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.552 -6.216 -5.666 0.00 0.00 0 +ATOM 2 H 1 1 -4.937 -5.879 -4.980 0.00 0.00 0 +ATOM 3 H 1 1 -6.473 -5.939 -5.385 0.00 0.00 0 +ATOM 4 O 1 1 -3.428 -4.856 -4.859 0.00 0.00 0 +ATOM 5 H 1 1 -3.242 -4.824 -3.881 0.00 0.00 0 +ATOM 6 H 1 1 -3.313 -3.922 -5.117 0.00 0.00 0 +ATOM 7 O 1 1 -5.384 -5.841 -1.809 0.00 0.00 0 +ATOM 8 H 1 1 -6.498 -5.497 -2.163 0.00 0.00 0 +ATOM 9 H 1 1 -5.632 -6.049 -0.971 0.00 0.00 0 +ATOM 10 O 1 1 -2.760 -5.150 -2.189 0.00 0.00 0 +ATOM 11 H 1 1 -3.725 -5.266 -2.066 0.00 0.00 0 +ATOM 12 H 1 1 -2.709 -4.246 -1.852 0.00 0.00 0 +ATOM 13 O 1 1 -3.211 -2.523 -6.116 0.00 0.00 0 +ATOM 14 H 1 1 -2.356 -2.027 -5.891 0.00 0.00 0 +ATOM 15 H 1 1 -3.407 -2.351 -7.050 0.00 0.00 0 +ATOM 16 O 1 1 -5.801 -1.898 -4.872 0.00 0.00 0 +ATOM 17 H 1 1 -4.776 -2.116 -5.281 0.00 0.00 0 +ATOM 18 H 1 1 -5.570 -1.515 -3.760 0.00 0.00 0 +ATOM 19 O 1 1 -2.944 -2.579 -1.433 0.00 0.00 0 +ATOM 20 H 1 1 -2.331 -1.932 -1.777 0.00 0.00 0 +ATOM 21 H 1 1 -2.928 -2.447 -0.432 0.00 0.00 0 +ATOM 22 O 1 1 -5.407 -1.454 -2.297 0.00 0.00 0 +ATOM 23 H 1 1 -4.551 -1.784 -1.815 0.00 0.00 0 +ATOM 24 H 1 1 -6.069 -1.989 -1.906 0.00 0.00 0 +ATOM 25 O 1 1 -1.351 -6.322 -6.183 0.00 0.00 0 +ATOM 26 H 1 1 -2.183 -5.915 -5.737 0.00 0.00 0 +ATOM 27 H 1 1 -1.508 -6.230 -7.102 0.00 0.00 0 +ATOM 28 O 1 1 1.124 -5.336 -5.276 0.00 0.00 0 +ATOM 29 H 1 1 0.288 -5.647 -5.507 0.00 0.00 0 +ATOM 30 H 1 1 0.918 -5.139 -4.379 0.00 0.00 0 +ATOM 31 O 1 1 -0.918 -6.812 -1.074 0.00 0.00 0 +ATOM 32 H 1 1 -1.508 -6.110 -1.168 0.00 0.00 0 +ATOM 33 H 1 1 -0.845 -6.792 -0.037 0.00 0.00 0 +ATOM 34 O 1 1 0.796 -5.109 -2.603 0.00 0.00 0 +ATOM 35 H 1 1 0.210 -5.641 -2.230 0.00 0.00 0 +ATOM 36 H 1 1 1.592 -5.407 -2.186 0.00 0.00 0 +ATOM 37 O 1 1 1.492 -2.597 -5.967 0.00 0.00 0 +ATOM 38 H 1 1 1.601 -3.585 -5.755 0.00 0.00 0 +ATOM 39 H 1 1 1.561 -2.568 -6.941 0.00 0.00 0 +ATOM 40 O 1 1 -0.810 -1.353 -5.093 0.00 0.00 0 +ATOM 41 H 1 1 0.065 -1.670 -5.232 0.00 0.00 0 +ATOM 42 H 1 1 -0.876 -1.092 -4.168 0.00 0.00 0 +ATOM 43 O 1 1 0.926 -2.594 -1.238 0.00 0.00 0 +ATOM 44 H 1 1 0.762 -3.416 -1.495 0.00 0.00 0 +ATOM 45 H 1 1 1.795 -2.413 -1.698 0.00 0.00 0 +ATOM 46 O 1 1 -1.083 -1.020 -2.346 0.00 0.00 0 +ATOM 47 H 1 1 -0.198 -1.522 -1.740 0.00 0.00 0 +ATOM 48 H 1 1 -1.193 -0.234 -1.912 0.00 0.00 0 +ATOM 49 O 1 1 3.261 -6.782 -6.185 0.00 0.00 0 +ATOM 50 H 1 1 2.341 -6.379 -5.959 0.00 0.00 0 +ATOM 51 H 1 1 3.330 -6.510 -7.050 0.00 0.00 0 +ATOM 52 O 1 1 5.449 -5.608 -5.079 0.00 0.00 0 +ATOM 53 H 1 1 4.484 -6.140 -5.565 0.00 0.00 0 +ATOM 54 H 1 1 5.332 -4.691 -5.318 0.00 0.00 0 +ATOM 55 O 1 1 3.079 -6.064 -1.286 0.00 0.00 0 +ATOM 56 H 1 1 3.175 -6.974 -1.700 0.00 0.00 0 +ATOM 57 H 1 1 3.127 -6.300 -0.338 0.00 0.00 0 +ATOM 58 O 1 1 5.502 -5.255 -2.400 0.00 0.00 0 +ATOM 59 H 1 1 5.269 -5.329 -3.302 0.00 0.00 0 +ATOM 60 H 1 1 4.608 -5.512 -1.965 0.00 0.00 0 +ATOM 61 O 1 1 5.566 -2.854 -5.837 0.00 0.00 0 +ATOM 62 H 1 1 6.441 -2.443 -5.393 0.00 0.00 0 +ATOM 63 H 1 1 4.898 -2.150 -5.705 0.00 0.00 0 +ATOM 64 O 1 1 3.623 -1.243 -4.656 0.00 0.00 0 +ATOM 65 H 1 1 3.155 -1.893 -5.030 0.00 0.00 0 +ATOM 66 H 1 1 3.706 -1.563 -3.713 0.00 0.00 0 +ATOM 67 O 1 1 5.668 -2.640 -1.454 0.00 0.00 0 +ATOM 68 H 1 1 5.611 -3.712 -1.555 0.00 0.00 0 +ATOM 69 H 1 1 5.823 -2.616 -0.476 0.00 0.00 0 +ATOM 70 O 1 1 3.279 -1.469 -2.189 0.00 0.00 0 +ATOM 71 H 1 1 4.064 -1.830 -1.745 0.00 0.00 0 +ATOM 72 H 1 1 3.572 -0.517 -2.147 0.00 0.00 0 +ATOM 73 O 1 1 -5.755 1.272 -6.036 0.00 0.00 0 +ATOM 74 H 1 1 -6.009 0.405 -5.780 0.00 0.00 0 +ATOM 75 H 1 1 -5.585 1.257 -6.992 0.00 0.00 0 +ATOM 76 O 1 1 -3.648 2.587 -5.175 0.00 0.00 0 +ATOM 77 H 1 1 -4.495 2.109 -5.341 0.00 0.00 0 +ATOM 78 H 1 1 -3.044 1.971 -5.556 0.00 0.00 0 +ATOM 79 O 1 1 -5.574 1.185 -1.521 0.00 0.00 0 +ATOM 80 H 1 1 -5.651 0.313 -1.859 0.00 0.00 0 +ATOM 81 H 1 1 -6.458 1.641 -1.629 0.00 0.00 0 +ATOM 82 O 1 1 -3.351 2.513 -2.549 0.00 0.00 0 +ATOM 83 H 1 1 -3.597 2.617 -3.511 0.00 0.00 0 +ATOM 84 H 1 1 -4.185 2.257 -2.151 0.00 0.00 0 +ATOM 85 O 1 1 -3.554 5.380 -5.748 0.00 0.00 0 +ATOM 86 H 1 1 -3.613 4.266 -5.379 0.00 0.00 0 +ATOM 87 H 1 1 -4.075 5.909 -5.201 0.00 0.00 0 +ATOM 88 O 1 1 -5.819 6.952 -4.622 0.00 0.00 0 +ATOM 89 H 1 1 -5.610 8.049 -4.800 0.00 0.00 0 +ATOM 90 H 1 1 -5.664 6.799 -3.685 0.00 0.00 0 +ATOM 91 O 1 1 -3.425 4.988 -1.439 0.00 0.00 0 +ATOM 92 H 1 1 -3.385 4.159 -1.825 0.00 0.00 0 +ATOM 93 H 1 1 -2.652 5.481 -1.862 0.00 0.00 0 +ATOM 94 O 1 1 -5.525 6.841 -1.867 0.00 0.00 0 +ATOM 95 H 1 1 -5.265 7.679 -1.667 0.00 0.00 0 +ATOM 96 H 1 1 -4.692 6.212 -1.629 0.00 0.00 0 +ATOM 97 O 1 1 -1.378 1.157 -6.090 0.00 0.00 0 +ATOM 98 H 1 1 -1.215 0.287 -5.810 0.00 0.00 0 +ATOM 99 H 1 1 -1.152 1.070 -6.998 0.00 0.00 0 +ATOM 100 O 1 1 1.010 2.219 -5.128 0.00 0.00 0 +ATOM 101 H 1 1 0.117 1.834 -5.515 0.00 0.00 0 +ATOM 102 H 1 1 1.172 3.083 -5.603 0.00 0.00 0 +ATOM 103 O 1 1 -1.243 1.506 -1.247 0.00 0.00 0 +ATOM 104 H 1 1 -2.022 1.980 -1.696 0.00 0.00 0 +ATOM 105 H 1 1 -0.494 1.898 -1.641 0.00 0.00 0 +ATOM 106 O 1 1 1.063 2.658 -2.447 0.00 0.00 0 +ATOM 107 H 1 1 0.945 2.555 -3.407 0.00 0.00 0 +ATOM 108 H 1 1 1.431 3.636 -2.334 0.00 0.00 0 +ATOM 109 O 1 1 1.364 4.934 -5.907 0.00 0.00 0 +ATOM 110 H 1 1 0.631 5.502 -5.710 0.00 0.00 0 +ATOM 111 H 1 1 2.107 5.544 -5.583 0.00 0.00 0 +ATOM 112 O 1 1 -1.193 6.624 -5.336 0.00 0.00 0 +ATOM 113 H 1 1 -1.254 7.464 -5.639 0.00 0.00 0 +ATOM 114 H 1 1 -2.013 6.175 -5.465 0.00 0.00 0 +ATOM 115 O 1 1 1.260 5.596 -1.466 0.00 0.00 0 +ATOM 116 H 1 1 0.360 6.013 -1.469 0.00 0.00 0 +ATOM 117 H 1 1 1.185 5.103 -0.552 0.00 0.00 0 +ATOM 118 O 1 1 -1.394 6.457 -2.260 0.00 0.00 0 +ATOM 119 H 1 1 -1.517 7.476 -1.846 0.00 0.00 0 +ATOM 120 H 1 1 -0.916 6.662 -3.109 0.00 0.00 0 +ATOM 121 O 1 1 3.528 1.284 -5.723 0.00 0.00 0 +ATOM 122 H 1 1 3.570 0.393 -5.386 0.00 0.00 0 +ATOM 123 H 1 1 2.571 1.530 -5.342 0.00 0.00 0 +ATOM 124 O 1 1 5.701 2.943 -4.826 0.00 0.00 0 +ATOM 125 H 1 1 6.251 2.389 -5.338 0.00 0.00 0 +ATOM 126 H 1 1 4.886 2.516 -5.125 0.00 0.00 0 +ATOM 127 O 1 1 3.618 1.321 -1.270 0.00 0.00 0 +ATOM 128 H 1 1 2.930 1.762 -1.603 0.00 0.00 0 +ATOM 129 H 1 1 4.310 1.858 -1.463 0.00 0.00 0 +ATOM 130 O 1 1 5.929 2.900 -2.031 0.00 0.00 0 +ATOM 131 H 1 1 5.812 2.964 -3.041 0.00 0.00 0 +ATOM 132 H 1 1 5.885 3.888 -1.843 0.00 0.00 0 +ATOM 133 O 1 1 5.912 5.364 -6.056 0.00 0.00 0 +ATOM 134 H 1 1 6.584 5.940 -5.462 0.00 0.00 0 +ATOM 135 H 1 1 6.207 4.454 -5.663 0.00 0.00 0 +ATOM 136 O 1 1 3.452 6.356 -5.004 0.00 0.00 0 +ATOM 137 H 1 1 3.386 7.242 -5.266 0.00 0.00 0 +ATOM 138 H 1 1 4.324 6.057 -5.567 0.00 0.00 0 +ATOM 139 O 1 1 5.496 5.780 -1.142 0.00 0.00 0 +ATOM 140 H 1 1 6.354 6.089 -1.479 0.00 0.00 0 +ATOM 141 H 1 1 4.933 6.199 -1.698 0.00 0.00 0 +ATOM 142 O 1 1 3.516 7.037 -2.459 0.00 0.00 0 +ATOM 143 H 1 1 2.770 6.569 -2.174 0.00 0.00 0 +ATOM 144 H 1 1 3.679 6.610 -3.370 0.00 0.00 0 +ATOM 145 O 1 1 -5.814 -6.442 0.997 0.00 0.00 0 +ATOM 146 H 1 1 -6.563 -6.098 1.429 0.00 0.00 0 +ATOM 147 H 1 1 -5.829 -7.288 1.340 0.00 0.00 0 +ATOM 148 O 1 1 -3.702 -5.232 1.938 0.00 0.00 0 +ATOM 149 H 1 1 -4.502 -5.524 1.508 0.00 0.00 0 +ATOM 150 H 1 1 -3.067 -6.157 1.904 0.00 0.00 0 +ATOM 151 O 1 1 -5.515 -6.344 6.149 0.00 0.00 0 +ATOM 152 H 1 1 -5.674 -6.158 7.077 0.00 0.00 0 +ATOM 153 H 1 1 -6.101 -5.578 5.694 0.00 0.00 0 +ATOM 154 O 1 1 -3.894 -4.861 4.937 0.00 0.00 0 +ATOM 155 H 1 1 -3.961 -5.031 4.017 0.00 0.00 0 +ATOM 156 H 1 1 -4.410 -5.533 5.391 0.00 0.00 0 +ATOM 157 O 1 1 -3.384 -2.622 1.192 0.00 0.00 0 +ATOM 158 H 1 1 -3.328 -3.693 1.482 0.00 0.00 0 +ATOM 159 H 1 1 -2.668 -2.163 1.802 0.00 0.00 0 +ATOM 160 O 1 1 -5.799 -1.564 2.258 0.00 0.00 0 +ATOM 161 H 1 1 -4.980 -1.987 1.994 0.00 0.00 0 +ATOM 162 H 1 1 -5.702 -0.692 1.784 0.00 0.00 0 +ATOM 163 O 1 1 -3.344 -2.275 5.817 0.00 0.00 0 +ATOM 164 H 1 1 -3.468 -3.263 5.543 0.00 0.00 0 +ATOM 165 H 1 1 -2.553 -1.881 5.379 0.00 0.00 0 +ATOM 166 O 1 1 -5.672 -1.006 4.829 0.00 0.00 0 +ATOM 167 H 1 1 -5.755 -1.287 3.808 0.00 0.00 0 +ATOM 168 H 1 1 -4.847 -1.364 5.033 0.00 0.00 0 +ATOM 169 O 1 1 -1.851 -7.037 1.849 0.00 0.00 0 +ATOM 170 H 1 1 -1.020 -6.696 2.242 0.00 0.00 0 +ATOM 171 H 1 1 -1.725 -8.037 1.971 0.00 0.00 0 +ATOM 172 O 1 1 1.066 -5.586 2.531 0.00 0.00 0 +ATOM 173 H 1 1 1.012 -5.385 3.425 0.00 0.00 0 +ATOM 174 H 1 1 1.873 -5.937 2.355 0.00 0.00 0 +ATOM 175 O 1 1 -1.509 -6.355 5.593 0.00 0.00 0 +ATOM 176 H 1 1 -2.420 -6.022 5.359 0.00 0.00 0 +ATOM 177 H 1 1 -1.473 -7.373 5.508 0.00 0.00 0 +ATOM 178 O 1 1 0.794 -5.138 5.114 0.00 0.00 0 +ATOM 179 H 1 1 -0.105 -5.490 5.402 0.00 0.00 0 +ATOM 180 H 1 1 0.736 -4.332 5.573 0.00 0.00 0 +ATOM 181 O 1 1 1.057 -2.810 1.485 0.00 0.00 0 +ATOM 182 H 1 1 1.219 -2.846 0.268 0.00 0.00 0 +ATOM 183 H 1 1 0.854 -3.748 1.656 0.00 0.00 0 +ATOM 184 O 1 1 -1.320 -1.627 2.444 0.00 0.00 0 +ATOM 185 H 1 1 -0.709 -2.398 1.978 0.00 0.00 0 +ATOM 186 H 1 1 -1.132 -0.880 2.021 0.00 0.00 0 +ATOM 187 O 1 1 1.181 -2.572 6.145 0.00 0.00 0 +ATOM 188 H 1 1 0.368 -2.184 5.821 0.00 0.00 0 +ATOM 189 H 1 1 1.937 -2.049 5.615 0.00 0.00 0 +ATOM 190 O 1 1 -0.921 -1.226 5.153 0.00 0.00 0 +ATOM 191 H 1 1 -0.840 -1.120 4.237 0.00 0.00 0 +ATOM 192 H 1 1 -0.585 -0.180 5.687 0.00 0.00 0 +ATOM 193 O 1 1 3.320 -6.751 1.229 0.00 0.00 0 +ATOM 194 H 1 1 4.159 -6.639 1.676 0.00 0.00 0 +ATOM 195 H 1 1 3.158 -7.719 1.648 0.00 0.00 0 +ATOM 196 O 1 1 5.619 -5.425 2.182 0.00 0.00 0 +ATOM 197 H 1 1 5.553 -5.145 3.134 0.00 0.00 0 +ATOM 198 H 1 1 5.450 -4.505 1.690 0.00 0.00 0 +ATOM 199 O 1 1 3.293 -6.047 5.951 0.00 0.00 0 +ATOM 200 H 1 1 2.542 -5.799 5.533 0.00 0.00 0 +ATOM 201 H 1 1 3.491 -6.953 5.649 0.00 0.00 0 +ATOM 202 O 1 1 5.778 -4.916 4.961 0.00 0.00 0 +ATOM 203 H 1 1 4.996 -5.326 5.365 0.00 0.00 0 +ATOM 204 H 1 1 5.417 -4.071 4.994 0.00 0.00 0 +ATOM 205 O 1 1 5.550 -2.922 1.293 0.00 0.00 0 +ATOM 206 H 1 1 6.419 -2.634 1.762 0.00 0.00 0 +ATOM 207 H 1 1 4.930 -2.469 1.833 0.00 0.00 0 +ATOM 208 O 1 1 3.392 -1.915 2.372 0.00 0.00 0 +ATOM 209 H 1 1 2.506 -2.045 2.154 0.00 0.00 0 +ATOM 210 H 1 1 3.195 -1.620 3.246 0.00 0.00 0 +ATOM 211 O 1 1 5.407 -2.230 6.109 0.00 0.00 0 +ATOM 212 H 1 1 5.722 -2.459 7.062 0.00 0.00 0 +ATOM 213 H 1 1 6.219 -1.869 5.710 0.00 0.00 0 +ATOM 214 O 1 1 3.095 -1.007 4.896 0.00 0.00 0 +ATOM 215 H 1 1 3.865 -1.142 5.359 0.00 0.00 0 +ATOM 216 H 1 1 3.021 -0.033 4.937 0.00 0.00 0 +ATOM 217 O 1 1 -5.679 1.089 1.295 0.00 0.00 0 +ATOM 218 H 1 1 -5.630 1.191 0.384 0.00 0.00 0 +ATOM 219 H 1 1 -6.514 1.570 1.630 0.00 0.00 0 +ATOM 220 O 1 1 -3.228 2.385 2.312 0.00 0.00 0 +ATOM 221 H 1 1 -3.899 1.727 2.350 0.00 0.00 0 +ATOM 222 H 1 1 -2.478 1.877 1.926 0.00 0.00 0 +ATOM 223 O 1 1 -5.721 1.489 5.826 0.00 0.00 0 +ATOM 224 H 1 1 -5.803 0.521 5.623 0.00 0.00 0 +ATOM 225 H 1 1 -6.520 1.795 5.131 0.00 0.00 0 +ATOM 226 O 1 1 -2.917 2.518 5.222 0.00 0.00 0 +ATOM 227 H 1 1 -2.920 2.342 4.271 0.00 0.00 0 +ATOM 228 H 1 1 -3.942 2.270 5.535 0.00 0.00 0 +ATOM 229 O 1 1 -3.350 5.038 1.194 0.00 0.00 0 +ATOM 230 H 1 1 -3.420 4.850 0.201 0.00 0.00 0 +ATOM 231 H 1 1 -3.333 4.159 1.522 0.00 0.00 0 +ATOM 232 O 1 1 -5.711 6.602 2.033 0.00 0.00 0 +ATOM 233 H 1 1 -4.950 6.140 1.784 0.00 0.00 0 +ATOM 234 H 1 1 -5.607 6.458 2.991 0.00 0.00 0 +ATOM 235 O 1 1 -3.269 5.291 5.917 0.00 0.00 0 +ATOM 236 H 1 1 -3.409 5.152 7.076 0.00 0.00 0 +ATOM 237 H 1 1 -3.231 4.436 5.688 0.00 0.00 0 +ATOM 238 O 1 1 -5.515 6.427 4.842 0.00 0.00 0 +ATOM 239 H 1 1 -5.471 7.322 5.284 0.00 0.00 0 +ATOM 240 H 1 1 -4.778 5.965 5.450 0.00 0.00 0 +ATOM 241 O 1 1 -1.149 0.766 1.449 0.00 0.00 0 +ATOM 242 H 1 1 -1.099 0.981 0.572 0.00 0.00 0 +ATOM 243 H 1 1 -0.411 1.423 1.897 0.00 0.00 0 +ATOM 244 O 1 1 1.135 2.169 2.154 0.00 0.00 0 +ATOM 245 H 1 1 1.238 2.414 3.106 0.00 0.00 0 +ATOM 246 H 1 1 2.105 1.763 2.058 0.00 0.00 0 +ATOM 247 O 1 1 -0.709 1.414 6.027 0.00 0.00 0 +ATOM 248 H 1 1 -1.536 1.754 5.738 0.00 0.00 0 +ATOM 249 H 1 1 -0.166 2.154 5.766 0.00 0.00 0 +ATOM 250 O 1 1 1.423 2.957 4.699 0.00 0.00 0 +ATOM 251 H 1 1 1.469 3.874 5.148 0.00 0.00 0 +ATOM 252 H 1 1 1.843 2.478 5.364 0.00 0.00 0 +ATOM 253 O 1 1 1.126 4.854 1.299 0.00 0.00 0 +ATOM 254 H 1 1 1.084 3.869 1.526 0.00 0.00 0 +ATOM 255 H 1 1 0.229 5.226 1.677 0.00 0.00 0 +ATOM 256 O 1 1 -1.031 6.093 2.283 0.00 0.00 0 +ATOM 257 H 1 1 -1.873 5.593 2.000 0.00 0.00 0 +ATOM 258 H 1 1 -0.990 5.981 3.236 0.00 0.00 0 +ATOM 259 O 1 1 1.534 5.098 6.147 0.00 0.00 0 +ATOM 260 H 1 1 1.342 4.915 7.151 0.00 0.00 0 +ATOM 261 H 1 1 2.232 5.957 6.292 0.00 0.00 0 +ATOM 262 O 1 1 -0.946 6.519 5.053 0.00 0.00 0 +ATOM 263 H 1 1 -1.380 5.821 5.425 0.00 0.00 0 +ATOM 264 H 1 1 -0.002 6.290 5.052 0.00 0.00 0 +ATOM 265 O 1 1 3.378 0.804 1.455 0.00 0.00 0 +ATOM 266 H 1 1 3.428 0.848 0.461 0.00 0.00 0 +ATOM 267 H 1 1 3.286 -0.272 1.584 0.00 0.00 0 +ATOM 268 O 1 1 5.625 2.441 1.987 0.00 0.00 0 +ATOM 269 H 1 1 4.791 2.053 1.785 0.00 0.00 0 +ATOM 270 H 1 1 5.475 3.368 1.844 0.00 0.00 0 +ATOM 271 O 1 1 3.386 1.652 6.261 0.00 0.00 0 +ATOM 272 H 1 1 3.594 1.690 7.167 0.00 0.00 0 +ATOM 273 H 1 1 4.206 1.985 5.777 0.00 0.00 0 +ATOM 274 O 1 1 5.457 2.424 4.674 0.00 0.00 0 +ATOM 275 H 1 1 5.377 2.590 3.779 0.00 0.00 0 +ATOM 276 H 1 1 5.376 3.340 5.015 0.00 0.00 0 +ATOM 277 O 1 1 5.563 5.239 1.508 0.00 0.00 0 +ATOM 278 H 1 1 5.591 5.534 0.391 0.00 0.00 0 +ATOM 279 H 1 1 6.445 5.569 1.808 0.00 0.00 0 +ATOM 280 O 1 1 3.348 6.497 2.686 0.00 0.00 0 +ATOM 281 H 1 1 2.768 5.875 2.251 0.00 0.00 0 +ATOM 282 H 1 1 4.064 6.203 2.375 0.00 0.00 0 +ATOM 283 O 1 1 6.016 4.923 5.973 0.00 0.00 0 +ATOM 284 H 1 1 5.901 5.134 6.888 0.00 0.00 0 +ATOM 285 H 1 1 6.712 5.526 5.684 0.00 0.00 0 +ATOM 286 O 1 1 3.701 6.889 5.527 0.00 0.00 0 +ATOM 287 H 1 1 3.617 6.838 4.521 0.00 0.00 0 +ATOM 288 H 1 1 4.490 6.446 5.772 0.00 0.00 0 +END +TITLE Step: 30 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.483 15.547 14.681 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.531 -6.189 -5.625 0.00 0.00 0 +ATOM 2 H 1 1 -4.871 -5.739 -5.047 0.00 0.00 0 +ATOM 3 H 1 1 -6.446 -5.851 -5.399 0.00 0.00 0 +ATOM 4 O 1 1 -3.412 -4.834 -4.844 0.00 0.00 0 +ATOM 5 H 1 1 -3.210 -4.786 -3.878 0.00 0.00 0 +ATOM 6 H 1 1 -3.340 -3.920 -5.178 0.00 0.00 0 +ATOM 7 O 1 1 -5.367 -5.823 -1.811 0.00 0.00 0 +ATOM 8 H 1 1 -6.369 -5.524 -2.145 0.00 0.00 0 +ATOM 9 H 1 1 -5.637 -5.922 -0.887 0.00 0.00 0 +ATOM 10 O 1 1 -2.753 -5.124 -2.184 0.00 0.00 0 +ATOM 11 H 1 1 -3.700 -5.255 -1.972 0.00 0.00 0 +ATOM 12 H 1 1 -2.798 -4.185 -1.854 0.00 0.00 0 +ATOM 13 O 1 1 -3.201 -2.511 -6.085 0.00 0.00 0 +ATOM 14 H 1 1 -2.352 -2.113 -5.900 0.00 0.00 0 +ATOM 15 H 1 1 -3.337 -2.325 -7.039 0.00 0.00 0 +ATOM 16 O 1 1 -5.789 -1.889 -4.865 0.00 0.00 0 +ATOM 17 H 1 1 -4.821 -2.073 -5.149 0.00 0.00 0 +ATOM 18 H 1 1 -5.523 -1.588 -3.799 0.00 0.00 0 +ATOM 19 O 1 1 -2.936 -2.582 -1.440 0.00 0.00 0 +ATOM 20 H 1 1 -2.315 -1.893 -1.740 0.00 0.00 0 +ATOM 21 H 1 1 -2.935 -2.351 -0.492 0.00 0.00 0 +ATOM 22 O 1 1 -5.378 -1.435 -2.281 0.00 0.00 0 +ATOM 23 H 1 1 -4.593 -1.807 -1.861 0.00 0.00 0 +ATOM 24 H 1 1 -6.129 -1.978 -1.938 0.00 0.00 0 +ATOM 25 O 1 1 -1.347 -6.299 -6.134 0.00 0.00 0 +ATOM 26 H 1 1 -2.152 -5.885 -5.764 0.00 0.00 0 +ATOM 27 H 1 1 -1.493 -6.123 -7.136 0.00 0.00 0 +ATOM 28 O 1 1 1.123 -5.311 -5.262 0.00 0.00 0 +ATOM 29 H 1 1 0.244 -5.661 -5.475 0.00 0.00 0 +ATOM 30 H 1 1 0.831 -5.183 -4.307 0.00 0.00 0 +ATOM 31 O 1 1 -0.900 -6.786 -1.064 0.00 0.00 0 +ATOM 32 H 1 1 -1.584 -6.074 -1.236 0.00 0.00 0 +ATOM 33 H 1 1 -0.889 -6.773 -0.129 0.00 0.00 0 +ATOM 34 O 1 1 0.787 -5.087 -2.599 0.00 0.00 0 +ATOM 35 H 1 1 0.150 -5.706 -2.195 0.00 0.00 0 +ATOM 36 H 1 1 1.593 -5.355 -2.185 0.00 0.00 0 +ATOM 37 O 1 1 1.488 -2.570 -5.945 0.00 0.00 0 +ATOM 38 H 1 1 1.566 -3.550 -5.879 0.00 0.00 0 +ATOM 39 H 1 1 1.381 -2.611 -6.966 0.00 0.00 0 +ATOM 40 O 1 1 -0.815 -1.342 -5.085 0.00 0.00 0 +ATOM 41 H 1 1 0.080 -1.735 -5.226 0.00 0.00 0 +ATOM 42 H 1 1 -0.873 -1.099 -4.141 0.00 0.00 0 +ATOM 43 O 1 1 0.930 -2.607 -1.241 0.00 0.00 0 +ATOM 44 H 1 1 0.717 -3.504 -1.575 0.00 0.00 0 +ATOM 45 H 1 1 1.774 -2.264 -1.669 0.00 0.00 0 +ATOM 46 O 1 1 -1.071 -1.029 -2.330 0.00 0.00 0 +ATOM 47 H 1 1 -0.243 -1.487 -1.856 0.00 0.00 0 +ATOM 48 H 1 1 -1.190 -0.098 -1.947 0.00 0.00 0 +ATOM 49 O 1 1 3.245 -6.761 -6.158 0.00 0.00 0 +ATOM 50 H 1 1 2.401 -6.292 -5.912 0.00 0.00 0 +ATOM 51 H 1 1 3.320 -6.456 -7.101 0.00 0.00 0 +ATOM 52 O 1 1 5.425 -5.591 -5.074 0.00 0.00 0 +ATOM 53 H 1 1 4.538 -6.046 -5.482 0.00 0.00 0 +ATOM 54 H 1 1 5.383 -4.646 -5.349 0.00 0.00 0 +ATOM 55 O 1 1 3.071 -6.059 -1.290 0.00 0.00 0 +ATOM 56 H 1 1 3.181 -6.945 -1.655 0.00 0.00 0 +ATOM 57 H 1 1 3.173 -6.256 -0.258 0.00 0.00 0 +ATOM 58 O 1 1 5.484 -5.234 -2.381 0.00 0.00 0 +ATOM 59 H 1 1 5.258 -5.354 -3.360 0.00 0.00 0 +ATOM 60 H 1 1 4.596 -5.529 -2.010 0.00 0.00 0 +ATOM 61 O 1 1 5.543 -2.838 -5.824 0.00 0.00 0 +ATOM 62 H 1 1 6.404 -2.382 -5.334 0.00 0.00 0 +ATOM 63 H 1 1 4.951 -2.144 -5.574 0.00 0.00 0 +ATOM 64 O 1 1 3.646 -1.221 -4.666 0.00 0.00 0 +ATOM 65 H 1 1 3.044 -1.976 -4.902 0.00 0.00 0 +ATOM 66 H 1 1 3.565 -1.525 -3.732 0.00 0.00 0 +ATOM 67 O 1 1 5.650 -2.634 -1.448 0.00 0.00 0 +ATOM 68 H 1 1 5.687 -3.608 -1.568 0.00 0.00 0 +ATOM 69 H 1 1 5.775 -2.591 -0.483 0.00 0.00 0 +ATOM 70 O 1 1 3.271 -1.473 -2.184 0.00 0.00 0 +ATOM 71 H 1 1 4.167 -1.632 -1.664 0.00 0.00 0 +ATOM 72 H 1 1 3.598 -0.580 -2.089 0.00 0.00 0 +ATOM 73 O 1 1 -5.741 1.274 -6.017 0.00 0.00 0 +ATOM 74 H 1 1 -5.941 0.362 -5.802 0.00 0.00 0 +ATOM 75 H 1 1 -5.625 1.270 -7.009 0.00 0.00 0 +ATOM 76 O 1 1 -3.634 2.583 -5.138 0.00 0.00 0 +ATOM 77 H 1 1 -4.531 2.105 -5.370 0.00 0.00 0 +ATOM 78 H 1 1 -3.037 1.958 -5.475 0.00 0.00 0 +ATOM 79 O 1 1 -5.560 1.191 -1.521 0.00 0.00 0 +ATOM 80 H 1 1 -5.667 0.296 -1.889 0.00 0.00 0 +ATOM 81 H 1 1 -6.414 1.671 -1.727 0.00 0.00 0 +ATOM 82 O 1 1 -3.340 2.503 -2.529 0.00 0.00 0 +ATOM 83 H 1 1 -3.639 2.572 -3.471 0.00 0.00 0 +ATOM 84 H 1 1 -4.222 2.203 -2.311 0.00 0.00 0 +ATOM 85 O 1 1 -3.524 5.351 -5.730 0.00 0.00 0 +ATOM 86 H 1 1 -3.664 4.376 -5.373 0.00 0.00 0 +ATOM 87 H 1 1 -4.154 5.856 -5.084 0.00 0.00 0 +ATOM 88 O 1 1 -5.786 6.933 -4.613 0.00 0.00 0 +ATOM 89 H 1 1 -5.614 7.911 -4.902 0.00 0.00 0 +ATOM 90 H 1 1 -5.636 6.836 -3.625 0.00 0.00 0 +ATOM 91 O 1 1 -3.405 4.973 -1.444 0.00 0.00 0 +ATOM 92 H 1 1 -3.291 4.065 -1.801 0.00 0.00 0 +ATOM 93 H 1 1 -2.606 5.483 -1.890 0.00 0.00 0 +ATOM 94 O 1 1 -5.500 6.807 -1.869 0.00 0.00 0 +ATOM 95 H 1 1 -5.153 7.670 -1.642 0.00 0.00 0 +ATOM 96 H 1 1 -4.704 6.274 -1.648 0.00 0.00 0 +ATOM 97 O 1 1 -1.380 1.157 -6.083 0.00 0.00 0 +ATOM 98 H 1 1 -1.263 0.250 -5.774 0.00 0.00 0 +ATOM 99 H 1 1 -1.113 1.149 -7.013 0.00 0.00 0 +ATOM 100 O 1 1 1.011 2.195 -5.125 0.00 0.00 0 +ATOM 101 H 1 1 0.098 1.953 -5.518 0.00 0.00 0 +ATOM 102 H 1 1 1.060 3.040 -5.655 0.00 0.00 0 +ATOM 103 O 1 1 -1.234 1.500 -1.233 0.00 0.00 0 +ATOM 104 H 1 1 -1.949 1.964 -1.784 0.00 0.00 0 +ATOM 105 H 1 1 -0.504 1.992 -1.637 0.00 0.00 0 +ATOM 106 O 1 1 1.069 2.655 -2.451 0.00 0.00 0 +ATOM 107 H 1 1 0.955 2.547 -3.400 0.00 0.00 0 +ATOM 108 H 1 1 1.375 3.547 -2.404 0.00 0.00 0 +ATOM 109 O 1 1 1.346 4.920 -5.897 0.00 0.00 0 +ATOM 110 H 1 1 0.674 5.520 -5.603 0.00 0.00 0 +ATOM 111 H 1 1 2.076 5.479 -5.539 0.00 0.00 0 +ATOM 112 O 1 1 -1.168 6.597 -5.327 0.00 0.00 0 +ATOM 113 H 1 1 -1.330 7.513 -5.621 0.00 0.00 0 +ATOM 114 H 1 1 -2.050 6.126 -5.506 0.00 0.00 0 +ATOM 115 O 1 1 1.239 5.559 -1.462 0.00 0.00 0 +ATOM 116 H 1 1 0.372 5.945 -1.494 0.00 0.00 0 +ATOM 117 H 1 1 1.192 5.133 -0.591 0.00 0.00 0 +ATOM 118 O 1 1 -1.384 6.430 -2.240 0.00 0.00 0 +ATOM 119 H 1 1 -1.401 7.427 -1.882 0.00 0.00 0 +ATOM 120 H 1 1 -0.973 6.700 -3.067 0.00 0.00 0 +ATOM 121 O 1 1 3.514 1.286 -5.715 0.00 0.00 0 +ATOM 122 H 1 1 3.423 0.350 -5.332 0.00 0.00 0 +ATOM 123 H 1 1 2.559 1.430 -5.326 0.00 0.00 0 +ATOM 124 O 1 1 5.691 2.927 -4.799 0.00 0.00 0 +ATOM 125 H 1 1 6.223 2.329 -5.345 0.00 0.00 0 +ATOM 126 H 1 1 4.932 2.455 -5.132 0.00 0.00 0 +ATOM 127 O 1 1 3.610 1.306 -1.255 0.00 0.00 0 +ATOM 128 H 1 1 2.785 1.833 -1.640 0.00 0.00 0 +ATOM 129 H 1 1 4.435 1.882 -1.476 0.00 0.00 0 +ATOM 130 O 1 1 5.895 2.889 -2.042 0.00 0.00 0 +ATOM 131 H 1 1 5.820 2.924 -3.019 0.00 0.00 0 +ATOM 132 H 1 1 5.878 3.818 -1.796 0.00 0.00 0 +ATOM 133 O 1 1 5.896 5.340 -6.034 0.00 0.00 0 +ATOM 134 H 1 1 6.557 5.891 -5.518 0.00 0.00 0 +ATOM 135 H 1 1 6.145 4.480 -5.617 0.00 0.00 0 +ATOM 136 O 1 1 3.432 6.326 -5.003 0.00 0.00 0 +ATOM 137 H 1 1 3.468 7.262 -5.337 0.00 0.00 0 +ATOM 138 H 1 1 4.213 6.156 -5.570 0.00 0.00 0 +ATOM 139 O 1 1 5.498 5.765 -1.124 0.00 0.00 0 +ATOM 140 H 1 1 6.305 6.112 -1.521 0.00 0.00 0 +ATOM 141 H 1 1 4.792 6.241 -1.667 0.00 0.00 0 +ATOM 142 O 1 1 3.519 7.008 -2.443 0.00 0.00 0 +ATOM 143 H 1 1 2.693 6.587 -2.111 0.00 0.00 0 +ATOM 144 H 1 1 3.640 6.625 -3.344 0.00 0.00 0 +ATOM 145 O 1 1 -5.793 -6.433 0.988 0.00 0.00 0 +ATOM 146 H 1 1 -6.674 -6.043 1.340 0.00 0.00 0 +ATOM 147 H 1 1 -5.822 -7.347 1.320 0.00 0.00 0 +ATOM 148 O 1 1 -3.678 -5.206 1.936 0.00 0.00 0 +ATOM 149 H 1 1 -4.480 -5.582 1.457 0.00 0.00 0 +ATOM 150 H 1 1 -3.043 -6.048 1.848 0.00 0.00 0 +ATOM 151 O 1 1 -5.512 -6.321 6.120 0.00 0.00 0 +ATOM 152 H 1 1 -5.606 -6.196 7.050 0.00 0.00 0 +ATOM 153 H 1 1 -6.120 -5.612 5.787 0.00 0.00 0 +ATOM 154 O 1 1 -3.869 -4.829 4.927 0.00 0.00 0 +ATOM 155 H 1 1 -4.046 -5.038 3.971 0.00 0.00 0 +ATOM 156 H 1 1 -4.401 -5.560 5.347 0.00 0.00 0 +ATOM 157 O 1 1 -3.370 -2.612 1.201 0.00 0.00 0 +ATOM 158 H 1 1 -3.266 -3.594 1.529 0.00 0.00 0 +ATOM 159 H 1 1 -2.668 -2.305 1.858 0.00 0.00 0 +ATOM 160 O 1 1 -5.773 -1.555 2.246 0.00 0.00 0 +ATOM 161 H 1 1 -4.938 -1.928 1.904 0.00 0.00 0 +ATOM 162 H 1 1 -5.698 -0.722 1.774 0.00 0.00 0 +ATOM 163 O 1 1 -3.346 -2.272 5.791 0.00 0.00 0 +ATOM 164 H 1 1 -3.444 -3.245 5.600 0.00 0.00 0 +ATOM 165 H 1 1 -2.514 -1.927 5.399 0.00 0.00 0 +ATOM 166 O 1 1 -5.669 -1.003 4.805 0.00 0.00 0 +ATOM 167 H 1 1 -5.740 -1.267 3.836 0.00 0.00 0 +ATOM 168 H 1 1 -4.783 -1.470 4.984 0.00 0.00 0 +ATOM 169 O 1 1 -1.852 -7.003 1.863 0.00 0.00 0 +ATOM 170 H 1 1 -1.036 -6.657 2.250 0.00 0.00 0 +ATOM 171 H 1 1 -1.647 -8.000 1.958 0.00 0.00 0 +ATOM 172 O 1 1 1.062 -5.558 2.520 0.00 0.00 0 +ATOM 173 H 1 1 1.033 -5.326 3.518 0.00 0.00 0 +ATOM 174 H 1 1 1.966 -5.934 2.413 0.00 0.00 0 +ATOM 175 O 1 1 -1.504 -6.337 5.584 0.00 0.00 0 +ATOM 176 H 1 1 -2.384 -6.021 5.357 0.00 0.00 0 +ATOM 177 H 1 1 -1.484 -7.280 5.513 0.00 0.00 0 +ATOM 178 O 1 1 0.803 -5.124 5.092 0.00 0.00 0 +ATOM 179 H 1 1 -0.094 -5.553 5.373 0.00 0.00 0 +ATOM 180 H 1 1 0.808 -4.328 5.649 0.00 0.00 0 +ATOM 181 O 1 1 1.056 -2.800 1.462 0.00 0.00 0 +ATOM 182 H 1 1 1.124 -2.814 0.404 0.00 0.00 0 +ATOM 183 H 1 1 0.952 -3.791 1.681 0.00 0.00 0 +ATOM 184 O 1 1 -1.304 -1.649 2.434 0.00 0.00 0 +ATOM 185 H 1 1 -0.733 -2.326 2.051 0.00 0.00 0 +ATOM 186 H 1 1 -1.246 -0.662 1.986 0.00 0.00 0 +ATOM 187 O 1 1 1.163 -2.551 6.131 0.00 0.00 0 +ATOM 188 H 1 1 0.280 -2.247 5.880 0.00 0.00 0 +ATOM 189 H 1 1 1.880 -2.083 5.663 0.00 0.00 0 +ATOM 190 O 1 1 -0.903 -1.214 5.156 0.00 0.00 0 +ATOM 191 H 1 1 -0.789 -1.002 4.179 0.00 0.00 0 +ATOM 192 H 1 1 -0.624 -0.219 5.501 0.00 0.00 0 +ATOM 193 O 1 1 3.311 -6.719 1.226 0.00 0.00 0 +ATOM 194 H 1 1 4.156 -6.522 1.636 0.00 0.00 0 +ATOM 195 H 1 1 3.161 -7.615 1.601 0.00 0.00 0 +ATOM 196 O 1 1 5.598 -5.409 2.170 0.00 0.00 0 +ATOM 197 H 1 1 5.551 -5.059 3.087 0.00 0.00 0 +ATOM 198 H 1 1 5.460 -4.529 1.765 0.00 0.00 0 +ATOM 199 O 1 1 3.296 -6.027 5.922 0.00 0.00 0 +ATOM 200 H 1 1 2.369 -5.686 5.627 0.00 0.00 0 +ATOM 201 H 1 1 3.446 -6.951 5.668 0.00 0.00 0 +ATOM 202 O 1 1 5.755 -4.915 4.941 0.00 0.00 0 +ATOM 203 H 1 1 4.951 -5.224 5.400 0.00 0.00 0 +ATOM 204 H 1 1 5.365 -3.978 5.011 0.00 0.00 0 +ATOM 205 O 1 1 5.525 -2.922 1.294 0.00 0.00 0 +ATOM 206 H 1 1 6.337 -2.526 1.756 0.00 0.00 0 +ATOM 207 H 1 1 4.929 -2.429 1.885 0.00 0.00 0 +ATOM 208 O 1 1 3.394 -1.907 2.349 0.00 0.00 0 +ATOM 209 H 1 1 2.400 -2.164 2.243 0.00 0.00 0 +ATOM 210 H 1 1 3.155 -1.591 3.240 0.00 0.00 0 +ATOM 211 O 1 1 5.402 -2.212 6.101 0.00 0.00 0 +ATOM 212 H 1 1 5.644 -2.453 7.008 0.00 0.00 0 +ATOM 213 H 1 1 6.208 -1.860 5.747 0.00 0.00 0 +ATOM 214 O 1 1 3.069 -1.005 4.886 0.00 0.00 0 +ATOM 215 H 1 1 3.858 -1.166 5.455 0.00 0.00 0 +ATOM 216 H 1 1 3.070 -0.044 5.019 0.00 0.00 0 +ATOM 217 O 1 1 -5.653 1.084 1.304 0.00 0.00 0 +ATOM 218 H 1 1 -5.611 1.156 0.309 0.00 0.00 0 +ATOM 219 H 1 1 -6.467 1.594 1.647 0.00 0.00 0 +ATOM 220 O 1 1 -3.217 2.376 2.299 0.00 0.00 0 +ATOM 221 H 1 1 -3.880 1.655 2.273 0.00 0.00 0 +ATOM 222 H 1 1 -2.535 1.814 1.913 0.00 0.00 0 +ATOM 223 O 1 1 -5.704 1.482 5.795 0.00 0.00 0 +ATOM 224 H 1 1 -5.796 0.569 5.530 0.00 0.00 0 +ATOM 225 H 1 1 -6.415 1.838 5.162 0.00 0.00 0 +ATOM 226 O 1 1 -2.932 2.506 5.205 0.00 0.00 0 +ATOM 227 H 1 1 -2.943 2.410 4.248 0.00 0.00 0 +ATOM 228 H 1 1 -3.878 2.206 5.472 0.00 0.00 0 +ATOM 229 O 1 1 -3.351 5.014 1.197 0.00 0.00 0 +ATOM 230 H 1 1 -3.473 4.864 0.188 0.00 0.00 0 +ATOM 231 H 1 1 -3.325 4.104 1.554 0.00 0.00 0 +ATOM 232 O 1 1 -5.692 6.572 2.027 0.00 0.00 0 +ATOM 233 H 1 1 -4.880 6.068 1.791 0.00 0.00 0 +ATOM 234 H 1 1 -5.612 6.412 2.987 0.00 0.00 0 +ATOM 235 O 1 1 -3.272 5.280 5.905 0.00 0.00 0 +ATOM 236 H 1 1 -3.267 5.155 6.911 0.00 0.00 0 +ATOM 237 H 1 1 -3.182 4.234 5.674 0.00 0.00 0 +ATOM 238 O 1 1 -5.493 6.403 4.827 0.00 0.00 0 +ATOM 239 H 1 1 -5.364 7.255 5.303 0.00 0.00 0 +ATOM 240 H 1 1 -4.731 6.097 5.373 0.00 0.00 0 +ATOM 241 O 1 1 -1.151 0.767 1.464 0.00 0.00 0 +ATOM 242 H 1 1 -1.144 1.089 0.503 0.00 0.00 0 +ATOM 243 H 1 1 -0.361 1.341 1.777 0.00 0.00 0 +ATOM 244 O 1 1 1.132 2.156 2.163 0.00 0.00 0 +ATOM 245 H 1 1 1.218 2.425 3.084 0.00 0.00 0 +ATOM 246 H 1 1 1.997 1.766 2.026 0.00 0.00 0 +ATOM 247 O 1 1 -0.704 1.395 6.017 0.00 0.00 0 +ATOM 248 H 1 1 -1.605 1.845 5.787 0.00 0.00 0 +ATOM 249 H 1 1 -0.153 2.143 5.770 0.00 0.00 0 +ATOM 250 O 1 1 1.429 2.943 4.685 0.00 0.00 0 +ATOM 251 H 1 1 1.501 3.840 5.124 0.00 0.00 0 +ATOM 252 H 1 1 1.953 2.427 5.380 0.00 0.00 0 +ATOM 253 O 1 1 1.131 4.832 1.281 0.00 0.00 0 +ATOM 254 H 1 1 0.959 3.900 1.525 0.00 0.00 0 +ATOM 255 H 1 1 0.267 5.141 1.701 0.00 0.00 0 +ATOM 256 O 1 1 -1.012 6.065 2.264 0.00 0.00 0 +ATOM 257 H 1 1 -1.907 5.627 2.137 0.00 0.00 0 +ATOM 258 H 1 1 -1.038 5.944 3.207 0.00 0.00 0 +ATOM 259 O 1 1 1.532 5.094 6.158 0.00 0.00 0 +ATOM 260 H 1 1 1.316 4.769 7.109 0.00 0.00 0 +ATOM 261 H 1 1 2.156 5.866 6.171 0.00 0.00 0 +ATOM 262 O 1 1 -0.945 6.489 5.033 0.00 0.00 0 +ATOM 263 H 1 1 -1.470 5.760 5.524 0.00 0.00 0 +ATOM 264 H 1 1 -0.012 6.229 5.127 0.00 0.00 0 +ATOM 265 O 1 1 3.355 0.796 1.445 0.00 0.00 0 +ATOM 266 H 1 1 3.443 0.825 0.406 0.00 0.00 0 +ATOM 267 H 1 1 3.365 -0.177 1.620 0.00 0.00 0 +ATOM 268 O 1 1 5.598 2.440 1.974 0.00 0.00 0 +ATOM 269 H 1 1 4.692 2.068 1.785 0.00 0.00 0 +ATOM 270 H 1 1 5.475 3.399 1.777 0.00 0.00 0 +ATOM 271 O 1 1 3.356 1.656 6.252 0.00 0.00 0 +ATOM 272 H 1 1 3.668 1.647 7.155 0.00 0.00 0 +ATOM 273 H 1 1 4.177 1.941 5.780 0.00 0.00 0 +ATOM 274 O 1 1 5.441 2.425 4.686 0.00 0.00 0 +ATOM 275 H 1 1 5.418 2.564 3.722 0.00 0.00 0 +ATOM 276 H 1 1 5.476 3.340 4.967 0.00 0.00 0 +ATOM 277 O 1 1 5.540 5.215 1.490 0.00 0.00 0 +ATOM 278 H 1 1 5.537 5.455 0.456 0.00 0.00 0 +ATOM 279 H 1 1 6.353 5.578 1.833 0.00 0.00 0 +ATOM 280 O 1 1 3.324 6.494 2.679 0.00 0.00 0 +ATOM 281 H 1 1 2.806 5.794 2.217 0.00 0.00 0 +ATOM 282 H 1 1 4.114 5.959 2.240 0.00 0.00 0 +ATOM 283 O 1 1 5.982 4.892 5.945 0.00 0.00 0 +ATOM 284 H 1 1 5.960 5.108 6.927 0.00 0.00 0 +ATOM 285 H 1 1 6.731 5.510 5.681 0.00 0.00 0 +ATOM 286 O 1 1 3.674 6.877 5.503 0.00 0.00 0 +ATOM 287 H 1 1 3.673 6.686 4.534 0.00 0.00 0 +ATOM 288 H 1 1 4.518 6.375 5.654 0.00 0.00 0 +END +TITLE Step: 40 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.412 15.455 14.612 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.502 -6.152 -5.573 0.00 0.00 0 +ATOM 2 H 1 1 -4.806 -5.560 -5.151 0.00 0.00 0 +ATOM 3 H 1 1 -6.377 -5.771 -5.381 0.00 0.00 0 +ATOM 4 O 1 1 -3.390 -4.805 -4.818 0.00 0.00 0 +ATOM 5 H 1 1 -3.146 -4.740 -3.903 0.00 0.00 0 +ATOM 6 H 1 1 -3.364 -3.909 -5.238 0.00 0.00 0 +ATOM 7 O 1 1 -5.351 -5.793 -1.811 0.00 0.00 0 +ATOM 8 H 1 1 -6.110 -5.594 -2.096 0.00 0.00 0 +ATOM 9 H 1 1 -5.617 -5.793 -0.773 0.00 0.00 0 +ATOM 10 O 1 1 -2.742 -5.085 -2.176 0.00 0.00 0 +ATOM 11 H 1 1 -3.667 -5.283 -1.884 0.00 0.00 0 +ATOM 12 H 1 1 -2.844 -4.118 -1.860 0.00 0.00 0 +ATOM 13 O 1 1 -3.191 -2.494 -6.043 0.00 0.00 0 +ATOM 14 H 1 1 -2.303 -2.176 -5.894 0.00 0.00 0 +ATOM 15 H 1 1 -3.240 -2.320 -7.011 0.00 0.00 0 +ATOM 16 O 1 1 -5.758 -1.871 -4.837 0.00 0.00 0 +ATOM 17 H 1 1 -4.928 -2.034 -5.011 0.00 0.00 0 +ATOM 18 H 1 1 -5.545 -1.727 -3.979 0.00 0.00 0 +ATOM 19 O 1 1 -2.922 -2.581 -1.444 0.00 0.00 0 +ATOM 20 H 1 1 -2.255 -1.849 -1.732 0.00 0.00 0 +ATOM 21 H 1 1 -2.950 -2.286 -0.537 0.00 0.00 0 +ATOM 22 O 1 1 -5.343 -1.416 -2.265 0.00 0.00 0 +ATOM 23 H 1 1 -4.599 -1.848 -1.893 0.00 0.00 0 +ATOM 24 H 1 1 -6.156 -1.955 -1.967 0.00 0.00 0 +ATOM 25 O 1 1 -1.339 -6.264 -6.084 0.00 0.00 0 +ATOM 26 H 1 1 -2.121 -5.842 -5.766 0.00 0.00 0 +ATOM 27 H 1 1 -1.456 -6.036 -7.053 0.00 0.00 0 +ATOM 28 O 1 1 1.117 -5.278 -5.236 0.00 0.00 0 +ATOM 29 H 1 1 0.181 -5.683 -5.478 0.00 0.00 0 +ATOM 30 H 1 1 0.810 -5.203 -4.248 0.00 0.00 0 +ATOM 31 O 1 1 -0.882 -6.746 -1.063 0.00 0.00 0 +ATOM 32 H 1 1 -1.650 -6.058 -1.317 0.00 0.00 0 +ATOM 33 H 1 1 -0.940 -6.746 -0.148 0.00 0.00 0 +ATOM 34 O 1 1 0.770 -5.053 -2.594 0.00 0.00 0 +ATOM 35 H 1 1 0.085 -5.777 -2.136 0.00 0.00 0 +ATOM 36 H 1 1 1.650 -5.323 -2.153 0.00 0.00 0 +ATOM 37 O 1 1 1.480 -2.544 -5.919 0.00 0.00 0 +ATOM 38 H 1 1 1.505 -3.478 -5.955 0.00 0.00 0 +ATOM 39 H 1 1 1.205 -2.609 -6.916 0.00 0.00 0 +ATOM 40 O 1 1 -0.821 -1.326 -5.070 0.00 0.00 0 +ATOM 41 H 1 1 0.088 -1.794 -5.208 0.00 0.00 0 +ATOM 42 H 1 1 -0.847 -1.145 -4.093 0.00 0.00 0 +ATOM 43 O 1 1 0.934 -2.612 -1.239 0.00 0.00 0 +ATOM 44 H 1 1 0.713 -3.590 -1.707 0.00 0.00 0 +ATOM 45 H 1 1 1.720 -2.151 -1.632 0.00 0.00 0 +ATOM 46 O 1 1 -1.054 -1.034 -2.304 0.00 0.00 0 +ATOM 47 H 1 1 -0.343 -1.399 -2.001 0.00 0.00 0 +ATOM 48 H 1 1 -1.142 -0.012 -1.972 0.00 0.00 0 +ATOM 49 O 1 1 3.224 -6.727 -6.121 0.00 0.00 0 +ATOM 50 H 1 1 2.471 -6.200 -5.848 0.00 0.00 0 +ATOM 51 H 1 1 3.295 -6.390 -7.145 0.00 0.00 0 +ATOM 52 O 1 1 5.386 -5.565 -5.064 0.00 0.00 0 +ATOM 53 H 1 1 4.658 -5.883 -5.369 0.00 0.00 0 +ATOM 54 H 1 1 5.417 -4.599 -5.388 0.00 0.00 0 +ATOM 55 O 1 1 3.062 -6.044 -1.291 0.00 0.00 0 +ATOM 56 H 1 1 3.186 -6.939 -1.615 0.00 0.00 0 +ATOM 57 H 1 1 3.188 -6.186 -0.259 0.00 0.00 0 +ATOM 58 O 1 1 5.452 -5.206 -2.357 0.00 0.00 0 +ATOM 59 H 1 1 5.269 -5.358 -3.361 0.00 0.00 0 +ATOM 60 H 1 1 4.603 -5.517 -2.065 0.00 0.00 0 +ATOM 61 O 1 1 5.519 -2.816 -5.799 0.00 0.00 0 +ATOM 62 H 1 1 6.304 -2.390 -5.333 0.00 0.00 0 +ATOM 63 H 1 1 4.959 -2.100 -5.430 0.00 0.00 0 +ATOM 64 O 1 1 3.660 -1.205 -4.668 0.00 0.00 0 +ATOM 65 H 1 1 2.920 -1.993 -4.831 0.00 0.00 0 +ATOM 66 H 1 1 3.427 -1.436 -3.728 0.00 0.00 0 +ATOM 67 O 1 1 5.624 -2.622 -1.435 0.00 0.00 0 +ATOM 68 H 1 1 5.729 -3.500 -1.604 0.00 0.00 0 +ATOM 69 H 1 1 5.690 -2.589 -0.474 0.00 0.00 0 +ATOM 70 O 1 1 3.269 -1.473 -2.166 0.00 0.00 0 +ATOM 71 H 1 1 4.150 -1.530 -1.652 0.00 0.00 0 +ATOM 72 H 1 1 3.542 -0.578 -2.032 0.00 0.00 0 +ATOM 73 O 1 1 -5.716 1.275 -5.989 0.00 0.00 0 +ATOM 74 H 1 1 -5.860 0.312 -5.817 0.00 0.00 0 +ATOM 75 H 1 1 -5.677 1.276 -6.983 0.00 0.00 0 +ATOM 76 O 1 1 -3.627 2.578 -5.088 0.00 0.00 0 +ATOM 77 H 1 1 -4.484 2.132 -5.402 0.00 0.00 0 +ATOM 78 H 1 1 -2.939 1.884 -5.428 0.00 0.00 0 +ATOM 79 O 1 1 -5.538 1.198 -1.519 0.00 0.00 0 +ATOM 80 H 1 1 -5.674 0.286 -1.916 0.00 0.00 0 +ATOM 81 H 1 1 -6.325 1.687 -1.808 0.00 0.00 0 +ATOM 82 O 1 1 -3.323 2.493 -2.509 0.00 0.00 0 +ATOM 83 H 1 1 -3.592 2.531 -3.440 0.00 0.00 0 +ATOM 84 H 1 1 -4.259 2.095 -2.382 0.00 0.00 0 +ATOM 85 O 1 1 -3.493 5.308 -5.695 0.00 0.00 0 +ATOM 86 H 1 1 -3.672 4.535 -5.406 0.00 0.00 0 +ATOM 87 H 1 1 -4.179 5.748 -5.062 0.00 0.00 0 +ATOM 88 O 1 1 -5.739 6.899 -4.595 0.00 0.00 0 +ATOM 89 H 1 1 -5.628 7.713 -4.975 0.00 0.00 0 +ATOM 90 H 1 1 -5.621 6.915 -3.599 0.00 0.00 0 +ATOM 91 O 1 1 -3.375 4.951 -1.448 0.00 0.00 0 +ATOM 92 H 1 1 -3.182 3.976 -1.787 0.00 0.00 0 +ATOM 93 H 1 1 -2.597 5.430 -1.866 0.00 0.00 0 +ATOM 94 O 1 1 -5.461 6.759 -1.870 0.00 0.00 0 +ATOM 95 H 1 1 -5.048 7.693 -1.624 0.00 0.00 0 +ATOM 96 H 1 1 -4.722 6.299 -1.654 0.00 0.00 0 +ATOM 97 O 1 1 -1.382 1.159 -6.064 0.00 0.00 0 +ATOM 98 H 1 1 -1.298 0.173 -5.729 0.00 0.00 0 +ATOM 99 H 1 1 -1.070 1.188 -7.041 0.00 0.00 0 +ATOM 100 O 1 1 1.005 2.166 -5.121 0.00 0.00 0 +ATOM 101 H 1 1 0.142 2.044 -5.457 0.00 0.00 0 +ATOM 102 H 1 1 0.978 2.973 -5.637 0.00 0.00 0 +ATOM 103 O 1 1 -1.223 1.496 -1.221 0.00 0.00 0 +ATOM 104 H 1 1 -1.870 1.903 -1.829 0.00 0.00 0 +ATOM 105 H 1 1 -0.466 2.061 -1.620 0.00 0.00 0 +ATOM 106 O 1 1 1.076 2.646 -2.449 0.00 0.00 0 +ATOM 107 H 1 1 0.972 2.519 -3.420 0.00 0.00 0 +ATOM 108 H 1 1 1.317 3.510 -2.464 0.00 0.00 0 +ATOM 109 O 1 1 1.326 4.894 -5.876 0.00 0.00 0 +ATOM 110 H 1 1 0.664 5.548 -5.471 0.00 0.00 0 +ATOM 111 H 1 1 2.063 5.378 -5.487 0.00 0.00 0 +ATOM 112 O 1 1 -1.141 6.557 -5.311 0.00 0.00 0 +ATOM 113 H 1 1 -1.405 7.552 -5.608 0.00 0.00 0 +ATOM 114 H 1 1 -2.037 6.106 -5.540 0.00 0.00 0 +ATOM 115 O 1 1 1.217 5.508 -1.459 0.00 0.00 0 +ATOM 116 H 1 1 0.345 5.869 -1.520 0.00 0.00 0 +ATOM 117 H 1 1 1.205 5.182 -0.601 0.00 0.00 0 +ATOM 118 O 1 1 -1.368 6.401 -2.216 0.00 0.00 0 +ATOM 119 H 1 1 -1.265 7.248 -1.902 0.00 0.00 0 +ATOM 120 H 1 1 -1.053 6.690 -3.046 0.00 0.00 0 +ATOM 121 O 1 1 3.483 1.283 -5.688 0.00 0.00 0 +ATOM 122 H 1 1 3.328 0.335 -5.307 0.00 0.00 0 +ATOM 123 H 1 1 2.613 1.384 -5.377 0.00 0.00 0 +ATOM 124 O 1 1 5.672 2.903 -4.766 0.00 0.00 0 +ATOM 125 H 1 1 6.231 2.284 -5.328 0.00 0.00 0 +ATOM 126 H 1 1 4.887 2.394 -5.127 0.00 0.00 0 +ATOM 127 O 1 1 3.594 1.293 -1.241 0.00 0.00 0 +ATOM 128 H 1 1 2.736 1.835 -1.629 0.00 0.00 0 +ATOM 129 H 1 1 4.469 1.870 -1.464 0.00 0.00 0 +ATOM 130 O 1 1 5.849 2.870 -2.049 0.00 0.00 0 +ATOM 131 H 1 1 5.817 2.899 -3.002 0.00 0.00 0 +ATOM 132 H 1 1 5.858 3.753 -1.740 0.00 0.00 0 +ATOM 133 O 1 1 5.875 5.308 -6.002 0.00 0.00 0 +ATOM 134 H 1 1 6.499 5.845 -5.586 0.00 0.00 0 +ATOM 135 H 1 1 6.008 4.511 -5.562 0.00 0.00 0 +ATOM 136 O 1 1 3.405 6.289 -4.998 0.00 0.00 0 +ATOM 137 H 1 1 3.506 7.271 -5.375 0.00 0.00 0 +ATOM 138 H 1 1 4.107 6.184 -5.540 0.00 0.00 0 +ATOM 139 O 1 1 5.489 5.742 -1.103 0.00 0.00 0 +ATOM 140 H 1 1 6.270 6.150 -1.551 0.00 0.00 0 +ATOM 141 H 1 1 4.666 6.269 -1.614 0.00 0.00 0 +ATOM 142 O 1 1 3.516 6.966 -2.418 0.00 0.00 0 +ATOM 143 H 1 1 2.616 6.569 -2.071 0.00 0.00 0 +ATOM 144 H 1 1 3.544 6.629 -3.314 0.00 0.00 0 +ATOM 145 O 1 1 -5.763 -6.409 0.976 0.00 0.00 0 +ATOM 146 H 1 1 -6.734 -6.011 1.272 0.00 0.00 0 +ATOM 147 H 1 1 -5.811 -7.405 1.324 0.00 0.00 0 +ATOM 148 O 1 1 -3.649 -5.174 1.932 0.00 0.00 0 +ATOM 149 H 1 1 -4.421 -5.631 1.439 0.00 0.00 0 +ATOM 150 H 1 1 -3.036 -5.860 1.809 0.00 0.00 0 +ATOM 151 O 1 1 -5.500 -6.288 6.077 0.00 0.00 0 +ATOM 152 H 1 1 -5.527 -6.232 7.087 0.00 0.00 0 +ATOM 153 H 1 1 -6.148 -5.678 5.867 0.00 0.00 0 +ATOM 154 O 1 1 -3.836 -4.787 4.904 0.00 0.00 0 +ATOM 155 H 1 1 -4.099 -5.008 3.962 0.00 0.00 0 +ATOM 156 H 1 1 -4.392 -5.545 5.311 0.00 0.00 0 +ATOM 157 O 1 1 -3.349 -2.602 1.213 0.00 0.00 0 +ATOM 158 H 1 1 -3.260 -3.444 1.525 0.00 0.00 0 +ATOM 159 H 1 1 -2.672 -2.414 1.861 0.00 0.00 0 +ATOM 160 O 1 1 -5.736 -1.547 2.229 0.00 0.00 0 +ATOM 161 H 1 1 -4.881 -1.881 1.798 0.00 0.00 0 +ATOM 162 H 1 1 -5.699 -0.698 1.761 0.00 0.00 0 +ATOM 163 O 1 1 -3.343 -2.264 5.756 0.00 0.00 0 +ATOM 164 H 1 1 -3.386 -3.190 5.617 0.00 0.00 0 +ATOM 165 H 1 1 -2.452 -2.006 5.418 0.00 0.00 0 +ATOM 166 O 1 1 -5.650 -1.001 4.774 0.00 0.00 0 +ATOM 167 H 1 1 -5.729 -1.226 3.889 0.00 0.00 0 +ATOM 168 H 1 1 -4.776 -1.533 4.959 0.00 0.00 0 +ATOM 169 O 1 1 -1.846 -6.959 1.878 0.00 0.00 0 +ATOM 170 H 1 1 -1.048 -6.608 2.258 0.00 0.00 0 +ATOM 171 H 1 1 -1.562 -7.882 1.935 0.00 0.00 0 +ATOM 172 O 1 1 1.058 -5.519 2.509 0.00 0.00 0 +ATOM 173 H 1 1 1.063 -5.292 3.560 0.00 0.00 0 +ATOM 174 H 1 1 2.018 -5.915 2.443 0.00 0.00 0 +ATOM 175 O 1 1 -1.491 -6.301 5.571 0.00 0.00 0 +ATOM 176 H 1 1 -2.343 -6.014 5.318 0.00 0.00 0 +ATOM 177 H 1 1 -1.501 -7.251 5.476 0.00 0.00 0 +ATOM 178 O 1 1 0.811 -5.103 5.063 0.00 0.00 0 +ATOM 179 H 1 1 -0.029 -5.587 5.308 0.00 0.00 0 +ATOM 180 H 1 1 0.887 -4.295 5.690 0.00 0.00 0 +ATOM 181 O 1 1 1.053 -2.791 1.434 0.00 0.00 0 +ATOM 182 H 1 1 1.000 -2.765 0.609 0.00 0.00 0 +ATOM 183 H 1 1 1.061 -3.748 1.682 0.00 0.00 0 +ATOM 184 O 1 1 -1.292 -1.661 2.420 0.00 0.00 0 +ATOM 185 H 1 1 -0.671 -2.197 2.082 0.00 0.00 0 +ATOM 186 H 1 1 -1.308 -0.557 1.954 0.00 0.00 0 +ATOM 187 O 1 1 1.143 -2.534 6.112 0.00 0.00 0 +ATOM 188 H 1 1 0.200 -2.229 5.865 0.00 0.00 0 +ATOM 189 H 1 1 1.788 -2.070 5.671 0.00 0.00 0 +ATOM 190 O 1 1 -0.880 -1.190 5.148 0.00 0.00 0 +ATOM 191 H 1 1 -0.770 -0.950 4.168 0.00 0.00 0 +ATOM 192 H 1 1 -0.712 -0.370 5.276 0.00 0.00 0 +ATOM 193 O 1 1 3.294 -6.676 1.219 0.00 0.00 0 +ATOM 194 H 1 1 4.165 -6.374 1.592 0.00 0.00 0 +ATOM 195 H 1 1 3.152 -7.494 1.572 0.00 0.00 0 +ATOM 196 O 1 1 5.564 -5.381 2.155 0.00 0.00 0 +ATOM 197 H 1 1 5.557 -5.026 3.035 0.00 0.00 0 +ATOM 198 H 1 1 5.459 -4.525 1.806 0.00 0.00 0 +ATOM 199 O 1 1 3.291 -5.992 5.885 0.00 0.00 0 +ATOM 200 H 1 1 2.252 -5.631 5.692 0.00 0.00 0 +ATOM 201 H 1 1 3.366 -6.971 5.660 0.00 0.00 0 +ATOM 202 O 1 1 5.712 -4.898 4.916 0.00 0.00 0 +ATOM 203 H 1 1 4.924 -5.175 5.427 0.00 0.00 0 +ATOM 204 H 1 1 5.396 -3.954 5.018 0.00 0.00 0 +ATOM 205 O 1 1 5.500 -2.914 1.294 0.00 0.00 0 +ATOM 206 H 1 1 6.213 -2.424 1.696 0.00 0.00 0 +ATOM 207 H 1 1 4.823 -2.392 1.903 0.00 0.00 0 +ATOM 208 O 1 1 3.380 -1.893 2.326 0.00 0.00 0 +ATOM 209 H 1 1 2.367 -2.281 2.244 0.00 0.00 0 +ATOM 210 H 1 1 3.167 -1.549 3.258 0.00 0.00 0 +ATOM 211 O 1 1 5.387 -2.190 6.081 0.00 0.00 0 +ATOM 212 H 1 1 5.549 -2.454 6.958 0.00 0.00 0 +ATOM 213 H 1 1 6.225 -1.821 5.762 0.00 0.00 0 +ATOM 214 O 1 1 3.036 -1.001 4.868 0.00 0.00 0 +ATOM 215 H 1 1 3.835 -1.220 5.525 0.00 0.00 0 +ATOM 216 H 1 1 3.089 -0.071 5.099 0.00 0.00 0 +ATOM 217 O 1 1 -5.615 1.074 1.310 0.00 0.00 0 +ATOM 218 H 1 1 -5.610 1.144 0.274 0.00 0.00 0 +ATOM 219 H 1 1 -6.373 1.599 1.603 0.00 0.00 0 +ATOM 220 O 1 1 -3.202 2.361 2.282 0.00 0.00 0 +ATOM 221 H 1 1 -3.868 1.632 2.167 0.00 0.00 0 +ATOM 222 H 1 1 -2.556 1.750 1.894 0.00 0.00 0 +ATOM 223 O 1 1 -5.675 1.476 5.753 0.00 0.00 0 +ATOM 224 H 1 1 -5.767 0.554 5.393 0.00 0.00 0 +ATOM 225 H 1 1 -6.286 1.870 5.254 0.00 0.00 0 +ATOM 226 O 1 1 -2.947 2.491 5.184 0.00 0.00 0 +ATOM 227 H 1 1 -2.971 2.481 4.198 0.00 0.00 0 +ATOM 228 H 1 1 -3.744 2.129 5.367 0.00 0.00 0 +ATOM 229 O 1 1 -3.346 4.979 1.199 0.00 0.00 0 +ATOM 230 H 1 1 -3.494 4.890 0.237 0.00 0.00 0 +ATOM 231 H 1 1 -3.310 4.036 1.571 0.00 0.00 0 +ATOM 232 O 1 1 -5.657 6.527 2.019 0.00 0.00 0 +ATOM 233 H 1 1 -4.813 6.004 1.772 0.00 0.00 0 +ATOM 234 H 1 1 -5.616 6.387 2.995 0.00 0.00 0 +ATOM 235 O 1 1 -3.267 5.247 5.886 0.00 0.00 0 +ATOM 236 H 1 1 -3.125 5.185 6.716 0.00 0.00 0 +ATOM 237 H 1 1 -3.152 4.177 5.652 0.00 0.00 0 +ATOM 238 O 1 1 -5.458 6.374 4.811 0.00 0.00 0 +ATOM 239 H 1 1 -5.295 7.194 5.266 0.00 0.00 0 +ATOM 240 H 1 1 -4.649 6.164 5.227 0.00 0.00 0 +ATOM 241 O 1 1 -1.148 0.772 1.473 0.00 0.00 0 +ATOM 242 H 1 1 -1.192 1.157 0.454 0.00 0.00 0 +ATOM 243 H 1 1 -0.334 1.206 1.631 0.00 0.00 0 +ATOM 244 O 1 1 1.117 2.140 2.164 0.00 0.00 0 +ATOM 245 H 1 1 1.212 2.438 3.112 0.00 0.00 0 +ATOM 246 H 1 1 1.925 1.726 1.966 0.00 0.00 0 +ATOM 247 O 1 1 -0.702 1.377 5.997 0.00 0.00 0 +ATOM 248 H 1 1 -1.631 1.899 5.827 0.00 0.00 0 +ATOM 249 H 1 1 -0.126 2.107 5.737 0.00 0.00 0 +ATOM 250 O 1 1 1.433 2.922 4.665 0.00 0.00 0 +ATOM 251 H 1 1 1.535 3.793 5.082 0.00 0.00 0 +ATOM 252 H 1 1 2.051 2.402 5.332 0.00 0.00 0 +ATOM 253 O 1 1 1.127 4.797 1.264 0.00 0.00 0 +ATOM 254 H 1 1 0.880 3.923 1.498 0.00 0.00 0 +ATOM 255 H 1 1 0.356 5.111 1.677 0.00 0.00 0 +ATOM 256 O 1 1 -0.999 6.022 2.241 0.00 0.00 0 +ATOM 257 H 1 1 -1.897 5.684 2.222 0.00 0.00 0 +ATOM 258 H 1 1 -1.065 5.938 3.225 0.00 0.00 0 +ATOM 259 O 1 1 1.525 5.079 6.159 0.00 0.00 0 +ATOM 260 H 1 1 1.356 4.703 7.021 0.00 0.00 0 +ATOM 261 H 1 1 2.077 5.747 6.060 0.00 0.00 0 +ATOM 262 O 1 1 -0.943 6.443 5.006 0.00 0.00 0 +ATOM 263 H 1 1 -1.534 5.787 5.560 0.00 0.00 0 +ATOM 264 H 1 1 -0.049 6.159 5.207 0.00 0.00 0 +ATOM 265 O 1 1 3.326 0.786 1.427 0.00 0.00 0 +ATOM 266 H 1 1 3.438 0.795 0.449 0.00 0.00 0 +ATOM 267 H 1 1 3.449 -0.069 1.652 0.00 0.00 0 +ATOM 268 O 1 1 5.559 2.437 1.956 0.00 0.00 0 +ATOM 269 H 1 1 4.648 2.067 1.772 0.00 0.00 0 +ATOM 270 H 1 1 5.474 3.409 1.697 0.00 0.00 0 +ATOM 271 O 1 1 3.320 1.657 6.224 0.00 0.00 0 +ATOM 272 H 1 1 3.716 1.589 7.187 0.00 0.00 0 +ATOM 273 H 1 1 4.131 1.892 5.771 0.00 0.00 0 +ATOM 274 O 1 1 5.416 2.422 4.690 0.00 0.00 0 +ATOM 275 H 1 1 5.461 2.510 3.648 0.00 0.00 0 +ATOM 276 H 1 1 5.584 3.370 4.941 0.00 0.00 0 +ATOM 277 O 1 1 5.501 5.179 1.470 0.00 0.00 0 +ATOM 278 H 1 1 5.496 5.352 0.588 0.00 0.00 0 +ATOM 279 H 1 1 6.300 5.621 1.826 0.00 0.00 0 +ATOM 280 O 1 1 3.294 6.470 2.662 0.00 0.00 0 +ATOM 281 H 1 1 2.771 5.762 2.227 0.00 0.00 0 +ATOM 282 H 1 1 4.167 5.798 2.157 0.00 0.00 0 +ATOM 283 O 1 1 5.937 4.860 5.910 0.00 0.00 0 +ATOM 284 H 1 1 6.001 5.039 6.923 0.00 0.00 0 +ATOM 285 H 1 1 6.693 5.427 5.652 0.00 0.00 0 +ATOM 286 O 1 1 3.645 6.849 5.465 0.00 0.00 0 +ATOM 287 H 1 1 3.685 6.549 4.554 0.00 0.00 0 +ATOM 288 H 1 1 4.462 6.313 5.540 0.00 0.00 0 +END +TITLE Step: 50 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.332 15.350 14.531 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.467 -6.108 -5.523 0.00 0.00 0 +ATOM 2 H 1 1 -4.766 -5.400 -5.265 0.00 0.00 0 +ATOM 3 H 1 1 -6.308 -5.693 -5.326 0.00 0.00 0 +ATOM 4 O 1 1 -3.366 -4.775 -4.792 0.00 0.00 0 +ATOM 5 H 1 1 -3.048 -4.678 -3.876 0.00 0.00 0 +ATOM 6 H 1 1 -3.381 -3.884 -5.263 0.00 0.00 0 +ATOM 7 O 1 1 -5.312 -5.764 -1.787 0.00 0.00 0 +ATOM 8 H 1 1 -6.201 -5.577 -2.184 0.00 0.00 0 +ATOM 9 H 1 1 -5.552 -5.680 -0.803 0.00 0.00 0 +ATOM 10 O 1 1 -2.733 -5.039 -2.160 0.00 0.00 0 +ATOM 11 H 1 1 -3.619 -5.337 -1.830 0.00 0.00 0 +ATOM 12 H 1 1 -2.836 -4.068 -1.885 0.00 0.00 0 +ATOM 13 O 1 1 -3.181 -2.477 -5.999 0.00 0.00 0 +ATOM 14 H 1 1 -2.220 -2.203 -5.853 0.00 0.00 0 +ATOM 15 H 1 1 -3.159 -2.316 -6.954 0.00 0.00 0 +ATOM 16 O 1 1 -5.738 -1.849 -4.814 0.00 0.00 0 +ATOM 17 H 1 1 -4.790 -2.068 -4.986 0.00 0.00 0 +ATOM 18 H 1 1 -5.565 -1.816 -3.907 0.00 0.00 0 +ATOM 19 O 1 1 -2.907 -2.574 -1.449 0.00 0.00 0 +ATOM 20 H 1 1 -2.217 -1.877 -1.745 0.00 0.00 0 +ATOM 21 H 1 1 -2.968 -2.258 -0.523 0.00 0.00 0 +ATOM 22 O 1 1 -5.314 -1.397 -2.248 0.00 0.00 0 +ATOM 23 H 1 1 -4.533 -1.925 -1.889 0.00 0.00 0 +ATOM 24 H 1 1 -6.116 -1.896 -2.011 0.00 0.00 0 +ATOM 25 O 1 1 -1.328 -6.224 -6.035 0.00 0.00 0 +ATOM 26 H 1 1 -2.149 -5.760 -5.712 0.00 0.00 0 +ATOM 27 H 1 1 -1.389 -5.981 -6.915 0.00 0.00 0 +ATOM 28 O 1 1 1.100 -5.245 -5.202 0.00 0.00 0 +ATOM 29 H 1 1 0.229 -5.662 -5.484 0.00 0.00 0 +ATOM 30 H 1 1 0.866 -5.201 -4.243 0.00 0.00 0 +ATOM 31 O 1 1 -0.871 -6.692 -1.074 0.00 0.00 0 +ATOM 32 H 1 1 -1.639 -6.110 -1.385 0.00 0.00 0 +ATOM 33 H 1 1 -1.002 -6.702 -0.060 0.00 0.00 0 +ATOM 34 O 1 1 0.751 -5.024 -2.577 0.00 0.00 0 +ATOM 35 H 1 1 0.146 -5.716 -2.124 0.00 0.00 0 +ATOM 36 H 1 1 1.652 -5.283 -2.140 0.00 0.00 0 +ATOM 37 O 1 1 1.467 -2.514 -5.894 0.00 0.00 0 +ATOM 38 H 1 1 1.460 -3.483 -5.957 0.00 0.00 0 +ATOM 39 H 1 1 1.092 -2.526 -6.811 0.00 0.00 0 +ATOM 40 O 1 1 -0.823 -1.309 -5.052 0.00 0.00 0 +ATOM 41 H 1 1 0.031 -1.796 -5.179 0.00 0.00 0 +ATOM 42 H 1 1 -0.818 -1.216 -4.069 0.00 0.00 0 +ATOM 43 O 1 1 0.933 -2.622 -1.241 0.00 0.00 0 +ATOM 44 H 1 1 0.799 -3.501 -1.799 0.00 0.00 0 +ATOM 45 H 1 1 1.674 -2.110 -1.604 0.00 0.00 0 +ATOM 46 O 1 1 -1.057 -1.023 -2.284 0.00 0.00 0 +ATOM 47 H 1 1 -0.182 -1.416 -2.006 0.00 0.00 0 +ATOM 48 H 1 1 -1.043 -0.065 -2.001 0.00 0.00 0 +ATOM 49 O 1 1 3.206 -6.685 -6.087 0.00 0.00 0 +ATOM 50 H 1 1 2.493 -6.088 -5.747 0.00 0.00 0 +ATOM 51 H 1 1 3.264 -6.370 -7.048 0.00 0.00 0 +ATOM 52 O 1 1 5.363 -5.518 -5.041 0.00 0.00 0 +ATOM 53 H 1 1 4.491 -5.836 -5.383 0.00 0.00 0 +ATOM 54 H 1 1 5.418 -4.604 -5.407 0.00 0.00 0 +ATOM 55 O 1 1 3.052 -6.020 -1.291 0.00 0.00 0 +ATOM 56 H 1 1 3.199 -6.961 -1.588 0.00 0.00 0 +ATOM 57 H 1 1 3.160 -6.119 -0.331 0.00 0.00 0 +ATOM 58 O 1 1 5.417 -5.173 -2.340 0.00 0.00 0 +ATOM 59 H 1 1 5.327 -5.349 -3.270 0.00 0.00 0 +ATOM 60 H 1 1 4.553 -5.504 -2.079 0.00 0.00 0 +ATOM 61 O 1 1 5.491 -2.789 -5.769 0.00 0.00 0 +ATOM 62 H 1 1 6.244 -2.428 -5.354 0.00 0.00 0 +ATOM 63 H 1 1 4.918 -2.074 -5.298 0.00 0.00 0 +ATOM 64 O 1 1 3.659 -1.200 -4.664 0.00 0.00 0 +ATOM 65 H 1 1 2.909 -1.844 -4.822 0.00 0.00 0 +ATOM 66 H 1 1 3.343 -1.301 -3.703 0.00 0.00 0 +ATOM 67 O 1 1 5.596 -2.593 -1.420 0.00 0.00 0 +ATOM 68 H 1 1 5.745 -3.566 -1.682 0.00 0.00 0 +ATOM 69 H 1 1 5.568 -2.618 -0.435 0.00 0.00 0 +ATOM 70 O 1 1 3.273 -1.471 -2.143 0.00 0.00 0 +ATOM 71 H 1 1 4.064 -1.572 -1.692 0.00 0.00 0 +ATOM 72 H 1 1 3.405 -0.493 -1.979 0.00 0.00 0 +ATOM 73 O 1 1 -5.689 1.268 -5.957 0.00 0.00 0 +ATOM 74 H 1 1 -5.768 0.318 -5.835 0.00 0.00 0 +ATOM 75 H 1 1 -5.728 1.282 -6.928 0.00 0.00 0 +ATOM 76 O 1 1 -3.621 2.564 -5.035 0.00 0.00 0 +ATOM 77 H 1 1 -4.396 2.172 -5.443 0.00 0.00 0 +ATOM 78 H 1 1 -2.880 1.899 -5.361 0.00 0.00 0 +ATOM 79 O 1 1 -5.512 1.200 -1.519 0.00 0.00 0 +ATOM 80 H 1 1 -5.660 0.308 -1.910 0.00 0.00 0 +ATOM 81 H 1 1 -6.249 1.716 -1.866 0.00 0.00 0 +ATOM 82 O 1 1 -3.312 2.481 -2.485 0.00 0.00 0 +ATOM 83 H 1 1 -3.473 2.514 -3.461 0.00 0.00 0 +ATOM 84 H 1 1 -4.186 1.990 -2.359 0.00 0.00 0 +ATOM 85 O 1 1 -3.461 5.283 -5.658 0.00 0.00 0 +ATOM 86 H 1 1 -3.701 4.360 -5.352 0.00 0.00 0 +ATOM 87 H 1 1 -4.141 5.625 -5.133 0.00 0.00 0 +ATOM 88 O 1 1 -5.691 6.840 -4.567 0.00 0.00 0 +ATOM 89 H 1 1 -5.623 7.690 -5.066 0.00 0.00 0 +ATOM 90 H 1 1 -5.613 7.029 -3.622 0.00 0.00 0 +ATOM 91 O 1 1 -3.341 4.917 -1.454 0.00 0.00 0 +ATOM 92 H 1 1 -3.113 3.992 -1.747 0.00 0.00 0 +ATOM 93 H 1 1 -2.589 5.360 -1.819 0.00 0.00 0 +ATOM 94 O 1 1 -5.419 6.721 -1.871 0.00 0.00 0 +ATOM 95 H 1 1 -5.041 7.599 -1.650 0.00 0.00 0 +ATOM 96 H 1 1 -4.613 6.181 -1.606 0.00 0.00 0 +ATOM 97 O 1 1 -1.383 1.158 -6.039 0.00 0.00 0 +ATOM 98 H 1 1 -1.306 0.178 -5.737 0.00 0.00 0 +ATOM 99 H 1 1 -1.047 1.173 -6.991 0.00 0.00 0 +ATOM 100 O 1 1 0.999 2.138 -5.114 0.00 0.00 0 +ATOM 101 H 1 1 0.093 2.045 -5.378 0.00 0.00 0 +ATOM 102 H 1 1 0.971 2.962 -5.599 0.00 0.00 0 +ATOM 103 O 1 1 -1.205 1.493 -1.211 0.00 0.00 0 +ATOM 104 H 1 1 -1.846 1.843 -1.846 0.00 0.00 0 +ATOM 105 H 1 1 -0.456 2.056 -1.546 0.00 0.00 0 +ATOM 106 O 1 1 1.079 2.624 -2.441 0.00 0.00 0 +ATOM 107 H 1 1 1.004 2.467 -3.421 0.00 0.00 0 +ATOM 108 H 1 1 1.295 3.629 -2.492 0.00 0.00 0 +ATOM 109 O 1 1 1.297 4.863 -5.842 0.00 0.00 0 +ATOM 110 H 1 1 0.681 5.507 -5.393 0.00 0.00 0 +ATOM 111 H 1 1 2.098 5.278 -5.432 0.00 0.00 0 +ATOM 112 O 1 1 -1.122 6.519 -5.291 0.00 0.00 0 +ATOM 113 H 1 1 -1.412 7.442 -5.551 0.00 0.00 0 +ATOM 114 H 1 1 -1.959 6.095 -5.546 0.00 0.00 0 +ATOM 115 O 1 1 1.197 5.456 -1.462 0.00 0.00 0 +ATOM 116 H 1 1 0.272 5.795 -1.552 0.00 0.00 0 +ATOM 117 H 1 1 1.222 5.188 -0.489 0.00 0.00 0 +ATOM 118 O 1 1 -1.351 6.358 -2.193 0.00 0.00 0 +ATOM 119 H 1 1 -1.131 7.205 -1.799 0.00 0.00 0 +ATOM 120 H 1 1 -1.118 6.632 -3.102 0.00 0.00 0 +ATOM 121 O 1 1 3.456 1.269 -5.652 0.00 0.00 0 +ATOM 122 H 1 1 3.328 0.367 -5.332 0.00 0.00 0 +ATOM 123 H 1 1 2.555 1.440 -5.421 0.00 0.00 0 +ATOM 124 O 1 1 5.651 2.867 -4.736 0.00 0.00 0 +ATOM 125 H 1 1 6.249 2.315 -5.255 0.00 0.00 0 +ATOM 126 H 1 1 4.832 2.386 -5.068 0.00 0.00 0 +ATOM 127 O 1 1 3.574 1.286 -1.230 0.00 0.00 0 +ATOM 128 H 1 1 2.838 1.752 -1.565 0.00 0.00 0 +ATOM 129 H 1 1 4.364 1.803 -1.433 0.00 0.00 0 +ATOM 130 O 1 1 5.798 2.840 -2.048 0.00 0.00 0 +ATOM 131 H 1 1 5.792 2.916 -3.044 0.00 0.00 0 +ATOM 132 H 1 1 5.823 3.764 -1.684 0.00 0.00 0 +ATOM 133 O 1 1 5.849 5.274 -5.973 0.00 0.00 0 +ATOM 134 H 1 1 6.514 5.865 -5.582 0.00 0.00 0 +ATOM 135 H 1 1 5.857 4.442 -5.437 0.00 0.00 0 +ATOM 136 O 1 1 3.372 6.260 -4.989 0.00 0.00 0 +ATOM 137 H 1 1 3.456 7.209 -5.356 0.00 0.00 0 +ATOM 138 H 1 1 4.158 6.096 -5.581 0.00 0.00 0 +ATOM 139 O 1 1 5.468 5.719 -1.089 0.00 0.00 0 +ATOM 140 H 1 1 6.229 6.177 -1.554 0.00 0.00 0 +ATOM 141 H 1 1 4.666 6.217 -1.490 0.00 0.00 0 +ATOM 142 O 1 1 3.505 6.917 -2.383 0.00 0.00 0 +ATOM 143 H 1 1 2.623 6.554 -2.084 0.00 0.00 0 +ATOM 144 H 1 1 3.426 6.615 -3.336 0.00 0.00 0 +ATOM 145 O 1 1 -5.737 -6.381 0.962 0.00 0.00 0 +ATOM 146 H 1 1 -6.662 -6.043 1.216 0.00 0.00 0 +ATOM 147 H 1 1 -5.800 -7.349 1.303 0.00 0.00 0 +ATOM 148 O 1 1 -3.631 -5.132 1.923 0.00 0.00 0 +ATOM 149 H 1 1 -4.333 -5.644 1.468 0.00 0.00 0 +ATOM 150 H 1 1 -2.916 -5.763 1.784 0.00 0.00 0 +ATOM 151 O 1 1 -5.478 -6.257 6.037 0.00 0.00 0 +ATOM 152 H 1 1 -5.449 -6.269 7.055 0.00 0.00 0 +ATOM 153 H 1 1 -6.277 -5.667 5.888 0.00 0.00 0 +ATOM 154 O 1 1 -3.804 -4.748 4.873 0.00 0.00 0 +ATOM 155 H 1 1 -4.104 -4.915 3.997 0.00 0.00 0 +ATOM 156 H 1 1 -4.379 -5.460 5.279 0.00 0.00 0 +ATOM 157 O 1 1 -3.329 -2.581 1.222 0.00 0.00 0 +ATOM 158 H 1 1 -3.301 -3.499 1.541 0.00 0.00 0 +ATOM 159 H 1 1 -2.620 -2.430 1.879 0.00 0.00 0 +ATOM 160 O 1 1 -5.690 -1.537 2.205 0.00 0.00 0 +ATOM 161 H 1 1 -4.868 -1.843 1.724 0.00 0.00 0 +ATOM 162 H 1 1 -5.710 -0.638 1.763 0.00 0.00 0 +ATOM 163 O 1 1 -3.338 -2.249 5.717 0.00 0.00 0 +ATOM 164 H 1 1 -3.325 -3.211 5.568 0.00 0.00 0 +ATOM 165 H 1 1 -2.407 -2.084 5.431 0.00 0.00 0 +ATOM 166 O 1 1 -5.619 -1.002 4.750 0.00 0.00 0 +ATOM 167 H 1 1 -5.742 -1.215 3.788 0.00 0.00 0 +ATOM 168 H 1 1 -4.850 -1.538 4.944 0.00 0.00 0 +ATOM 169 O 1 1 -1.838 -6.909 1.890 0.00 0.00 0 +ATOM 170 H 1 1 -1.039 -6.521 2.269 0.00 0.00 0 +ATOM 171 H 1 1 -1.485 -7.795 1.908 0.00 0.00 0 +ATOM 172 O 1 1 1.065 -5.475 2.504 0.00 0.00 0 +ATOM 173 H 1 1 1.060 -5.287 3.489 0.00 0.00 0 +ATOM 174 H 1 1 1.931 -5.844 2.447 0.00 0.00 0 +ATOM 175 O 1 1 -1.475 -6.256 5.557 0.00 0.00 0 +ATOM 176 H 1 1 -2.355 -5.977 5.242 0.00 0.00 0 +ATOM 177 H 1 1 -1.511 -7.258 5.399 0.00 0.00 0 +ATOM 178 O 1 1 0.822 -5.077 5.035 0.00 0.00 0 +ATOM 179 H 1 1 0.024 -5.595 5.237 0.00 0.00 0 +ATOM 180 H 1 1 0.918 -4.318 5.644 0.00 0.00 0 +ATOM 181 O 1 1 1.052 -2.782 1.437 0.00 0.00 0 +ATOM 182 H 1 1 0.850 -2.719 0.403 0.00 0.00 0 +ATOM 183 H 1 1 1.165 -3.698 1.646 0.00 0.00 0 +ATOM 184 O 1 1 -1.288 -1.651 2.407 0.00 0.00 0 +ATOM 185 H 1 1 -0.427 -2.132 2.009 0.00 0.00 0 +ATOM 186 H 1 1 -1.305 -0.663 1.970 0.00 0.00 0 +ATOM 187 O 1 1 1.114 -2.525 6.095 0.00 0.00 0 +ATOM 188 H 1 1 0.210 -2.152 5.801 0.00 0.00 0 +ATOM 189 H 1 1 1.775 -1.940 5.569 0.00 0.00 0 +ATOM 190 O 1 1 -0.857 -1.183 5.124 0.00 0.00 0 +ATOM 191 H 1 1 -0.794 -1.003 4.209 0.00 0.00 0 +ATOM 192 H 1 1 -0.749 -0.191 5.181 0.00 0.00 0 +ATOM 193 O 1 1 3.278 -6.614 1.209 0.00 0.00 0 +ATOM 194 H 1 1 4.144 -6.244 1.539 0.00 0.00 0 +ATOM 195 H 1 1 3.145 -7.516 1.638 0.00 0.00 0 +ATOM 196 O 1 1 5.524 -5.354 2.141 0.00 0.00 0 +ATOM 197 H 1 1 5.568 -5.033 3.063 0.00 0.00 0 +ATOM 198 H 1 1 5.441 -4.418 1.756 0.00 0.00 0 +ATOM 199 O 1 1 3.276 -5.948 5.845 0.00 0.00 0 +ATOM 200 H 1 1 2.317 -5.672 5.730 0.00 0.00 0 +ATOM 201 H 1 1 3.257 -6.964 5.644 0.00 0.00 0 +ATOM 202 O 1 1 5.657 -4.870 4.889 0.00 0.00 0 +ATOM 203 H 1 1 4.905 -5.185 5.428 0.00 0.00 0 +ATOM 204 H 1 1 5.490 -3.975 5.015 0.00 0.00 0 +ATOM 205 O 1 1 5.469 -2.895 1.299 0.00 0.00 0 +ATOM 206 H 1 1 6.165 -2.312 1.635 0.00 0.00 0 +ATOM 207 H 1 1 4.692 -2.432 1.824 0.00 0.00 0 +ATOM 208 O 1 1 3.349 -1.877 2.308 0.00 0.00 0 +ATOM 209 H 1 1 2.478 -2.340 2.175 0.00 0.00 0 +ATOM 210 H 1 1 3.222 -1.525 3.235 0.00 0.00 0 +ATOM 211 O 1 1 5.368 -2.164 6.052 0.00 0.00 0 +ATOM 212 H 1 1 5.470 -2.480 6.988 0.00 0.00 0 +ATOM 213 H 1 1 6.243 -1.778 5.780 0.00 0.00 0 +ATOM 214 O 1 1 3.008 -0.996 4.853 0.00 0.00 0 +ATOM 215 H 1 1 3.709 -1.300 5.484 0.00 0.00 0 +ATOM 216 H 1 1 3.075 -0.082 5.173 0.00 0.00 0 +ATOM 217 O 1 1 -5.568 1.062 1.306 0.00 0.00 0 +ATOM 218 H 1 1 -5.606 1.155 0.341 0.00 0.00 0 +ATOM 219 H 1 1 -6.320 1.612 1.546 0.00 0.00 0 +ATOM 220 O 1 1 -3.189 2.337 2.262 0.00 0.00 0 +ATOM 221 H 1 1 -3.882 1.699 2.056 0.00 0.00 0 +ATOM 222 H 1 1 -2.519 1.710 1.885 0.00 0.00 0 +ATOM 223 O 1 1 -5.631 1.461 5.714 0.00 0.00 0 +ATOM 224 H 1 1 -5.721 0.546 5.247 0.00 0.00 0 +ATOM 225 H 1 1 -6.327 1.988 5.247 0.00 0.00 0 +ATOM 226 O 1 1 -2.952 2.483 5.155 0.00 0.00 0 +ATOM 227 H 1 1 -2.999 2.545 4.156 0.00 0.00 0 +ATOM 228 H 1 1 -3.779 1.969 5.291 0.00 0.00 0 +ATOM 229 O 1 1 -3.339 4.935 1.209 0.00 0.00 0 +ATOM 230 H 1 1 -3.488 4.914 0.263 0.00 0.00 0 +ATOM 231 H 1 1 -3.297 4.016 1.541 0.00 0.00 0 +ATOM 232 O 1 1 -5.613 6.472 2.010 0.00 0.00 0 +ATOM 233 H 1 1 -4.805 5.994 1.756 0.00 0.00 0 +ATOM 234 H 1 1 -5.614 6.381 3.003 0.00 0.00 0 +ATOM 235 O 1 1 -3.259 5.196 5.843 0.00 0.00 0 +ATOM 236 H 1 1 -2.967 5.195 6.848 0.00 0.00 0 +ATOM 237 H 1 1 -3.153 4.291 5.639 0.00 0.00 0 +ATOM 238 O 1 1 -5.419 6.345 4.791 0.00 0.00 0 +ATOM 239 H 1 1 -5.287 7.201 5.206 0.00 0.00 0 +ATOM 240 H 1 1 -4.480 6.091 5.077 0.00 0.00 0 +ATOM 241 O 1 1 -1.151 0.772 1.469 0.00 0.00 0 +ATOM 242 H 1 1 -1.248 1.149 0.523 0.00 0.00 0 +ATOM 243 H 1 1 -0.220 1.117 1.533 0.00 0.00 0 +ATOM 244 O 1 1 1.091 2.128 2.164 0.00 0.00 0 +ATOM 245 H 1 1 1.219 2.435 3.142 0.00 0.00 0 +ATOM 246 H 1 1 1.958 1.632 1.897 0.00 0.00 0 +ATOM 247 O 1 1 -0.706 1.369 5.973 0.00 0.00 0 +ATOM 248 H 1 1 -1.554 1.870 5.844 0.00 0.00 0 +ATOM 249 H 1 1 -0.083 2.035 5.681 0.00 0.00 0 +ATOM 250 O 1 1 1.441 2.893 4.646 0.00 0.00 0 +ATOM 251 H 1 1 1.565 3.769 5.051 0.00 0.00 0 +ATOM 252 H 1 1 2.117 2.424 5.205 0.00 0.00 0 +ATOM 253 O 1 1 1.127 4.758 1.242 0.00 0.00 0 +ATOM 254 H 1 1 0.845 3.856 1.452 0.00 0.00 0 +ATOM 255 H 1 1 0.359 5.190 1.674 0.00 0.00 0 +ATOM 256 O 1 1 -0.987 5.970 2.228 0.00 0.00 0 +ATOM 257 H 1 1 -1.920 5.720 2.216 0.00 0.00 0 +ATOM 258 H 1 1 -1.044 5.987 3.229 0.00 0.00 0 +ATOM 259 O 1 1 1.503 5.043 6.137 0.00 0.00 0 +ATOM 260 H 1 1 1.446 4.712 7.028 0.00 0.00 0 +ATOM 261 H 1 1 2.158 5.805 6.006 0.00 0.00 0 +ATOM 262 O 1 1 -0.944 6.386 4.978 0.00 0.00 0 +ATOM 263 H 1 1 -1.547 5.914 5.507 0.00 0.00 0 +ATOM 264 H 1 1 -0.075 6.078 5.294 0.00 0.00 0 +ATOM 265 O 1 1 3.295 0.787 1.407 0.00 0.00 0 +ATOM 266 H 1 1 3.428 0.760 0.492 0.00 0.00 0 +ATOM 267 H 1 1 3.551 -0.141 1.707 0.00 0.00 0 +ATOM 268 O 1 1 5.511 2.435 1.938 0.00 0.00 0 +ATOM 269 H 1 1 4.653 2.079 1.753 0.00 0.00 0 +ATOM 270 H 1 1 5.479 3.360 1.626 0.00 0.00 0 +ATOM 271 O 1 1 3.282 1.656 6.198 0.00 0.00 0 +ATOM 272 H 1 1 3.659 1.529 7.130 0.00 0.00 0 +ATOM 273 H 1 1 4.122 1.856 5.715 0.00 0.00 0 +ATOM 274 O 1 1 5.389 2.422 4.681 0.00 0.00 0 +ATOM 275 H 1 1 5.502 2.420 3.682 0.00 0.00 0 +ATOM 276 H 1 1 5.674 3.367 4.927 0.00 0.00 0 +ATOM 277 O 1 1 5.453 5.136 1.468 0.00 0.00 0 +ATOM 278 H 1 1 5.482 5.307 0.504 0.00 0.00 0 +ATOM 279 H 1 1 6.257 5.679 1.767 0.00 0.00 0 +ATOM 280 O 1 1 3.280 6.419 2.626 0.00 0.00 0 +ATOM 281 H 1 1 2.663 5.793 2.266 0.00 0.00 0 +ATOM 282 H 1 1 4.068 5.846 2.208 0.00 0.00 0 +ATOM 283 O 1 1 5.892 4.828 5.878 0.00 0.00 0 +ATOM 284 H 1 1 6.009 4.938 6.844 0.00 0.00 0 +ATOM 285 H 1 1 6.643 5.329 5.588 0.00 0.00 0 +ATOM 286 O 1 1 3.618 6.812 5.420 0.00 0.00 0 +ATOM 287 H 1 1 3.627 6.463 4.516 0.00 0.00 0 +ATOM 288 H 1 1 4.379 6.274 5.487 0.00 0.00 0 +END +TITLE Step: 60 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.247 15.234 14.436 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.424 -6.056 -5.474 0.00 0.00 0 +ATOM 2 H 1 1 -4.755 -5.315 -5.370 0.00 0.00 0 +ATOM 3 H 1 1 -6.278 -5.618 -5.247 0.00 0.00 0 +ATOM 4 O 1 1 -3.339 -4.741 -4.764 0.00 0.00 0 +ATOM 5 H 1 1 -2.943 -4.618 -3.830 0.00 0.00 0 +ATOM 6 H 1 1 -3.372 -3.851 -5.220 0.00 0.00 0 +ATOM 7 O 1 1 -5.268 -5.728 -1.756 0.00 0.00 0 +ATOM 8 H 1 1 -6.331 -5.540 -2.267 0.00 0.00 0 +ATOM 9 H 1 1 -5.486 -5.608 -0.891 0.00 0.00 0 +ATOM 10 O 1 1 -2.724 -4.990 -2.140 0.00 0.00 0 +ATOM 11 H 1 1 -3.561 -5.387 -1.812 0.00 0.00 0 +ATOM 12 H 1 1 -2.804 -4.035 -1.900 0.00 0.00 0 +ATOM 13 O 1 1 -3.165 -2.457 -5.947 0.00 0.00 0 +ATOM 14 H 1 1 -2.211 -2.210 -5.769 0.00 0.00 0 +ATOM 15 H 1 1 -3.127 -2.302 -6.901 0.00 0.00 0 +ATOM 16 O 1 1 -5.714 -1.829 -4.795 0.00 0.00 0 +ATOM 17 H 1 1 -4.668 -2.092 -5.017 0.00 0.00 0 +ATOM 18 H 1 1 -5.582 -1.841 -3.665 0.00 0.00 0 +ATOM 19 O 1 1 -2.893 -2.560 -1.452 0.00 0.00 0 +ATOM 20 H 1 1 -2.199 -1.957 -1.765 0.00 0.00 0 +ATOM 21 H 1 1 -2.991 -2.282 -0.493 0.00 0.00 0 +ATOM 22 O 1 1 -5.280 -1.380 -2.231 0.00 0.00 0 +ATOM 23 H 1 1 -4.511 -1.967 -1.907 0.00 0.00 0 +ATOM 24 H 1 1 -6.077 -1.844 -2.021 0.00 0.00 0 +ATOM 25 O 1 1 -1.320 -6.180 -5.976 0.00 0.00 0 +ATOM 26 H 1 1 -2.160 -5.692 -5.646 0.00 0.00 0 +ATOM 27 H 1 1 -1.324 -5.917 -6.899 0.00 0.00 0 +ATOM 28 O 1 1 1.080 -5.208 -5.166 0.00 0.00 0 +ATOM 29 H 1 1 0.314 -5.631 -5.483 0.00 0.00 0 +ATOM 30 H 1 1 0.938 -5.187 -4.224 0.00 0.00 0 +ATOM 31 O 1 1 -0.864 -6.631 -1.082 0.00 0.00 0 +ATOM 32 H 1 1 -1.608 -6.162 -1.447 0.00 0.00 0 +ATOM 33 H 1 1 -1.061 -6.636 -0.079 0.00 0.00 0 +ATOM 34 O 1 1 0.734 -4.995 -2.552 0.00 0.00 0 +ATOM 35 H 1 1 0.249 -5.609 -2.119 0.00 0.00 0 +ATOM 36 H 1 1 1.582 -5.226 -2.155 0.00 0.00 0 +ATOM 37 O 1 1 1.449 -2.487 -5.864 0.00 0.00 0 +ATOM 38 H 1 1 1.435 -3.485 -5.890 0.00 0.00 0 +ATOM 39 H 1 1 1.047 -2.384 -6.726 0.00 0.00 0 +ATOM 40 O 1 1 -0.825 -1.293 -5.028 0.00 0.00 0 +ATOM 41 H 1 1 -0.029 -1.757 -5.148 0.00 0.00 0 +ATOM 42 H 1 1 -0.812 -1.289 -4.063 0.00 0.00 0 +ATOM 43 O 1 1 0.928 -2.634 -1.242 0.00 0.00 0 +ATOM 44 H 1 1 0.925 -3.327 -1.854 0.00 0.00 0 +ATOM 45 H 1 1 1.676 -2.121 -1.585 0.00 0.00 0 +ATOM 46 O 1 1 -1.059 -1.012 -2.265 0.00 0.00 0 +ATOM 47 H 1 1 -0.048 -1.423 -1.975 0.00 0.00 0 +ATOM 48 H 1 1 -0.934 -0.141 -2.006 0.00 0.00 0 +ATOM 49 O 1 1 3.186 -6.634 -6.049 0.00 0.00 0 +ATOM 50 H 1 1 2.496 -5.993 -5.640 0.00 0.00 0 +ATOM 51 H 1 1 3.226 -6.367 -6.907 0.00 0.00 0 +ATOM 52 O 1 1 5.341 -5.461 -5.012 0.00 0.00 0 +ATOM 53 H 1 1 4.315 -5.821 -5.413 0.00 0.00 0 +ATOM 54 H 1 1 5.380 -4.608 -5.408 0.00 0.00 0 +ATOM 55 O 1 1 3.043 -5.993 -1.298 0.00 0.00 0 +ATOM 56 H 1 1 3.217 -6.949 -1.553 0.00 0.00 0 +ATOM 57 H 1 1 3.116 -6.079 -0.349 0.00 0.00 0 +ATOM 58 O 1 1 5.383 -5.135 -2.319 0.00 0.00 0 +ATOM 59 H 1 1 5.398 -5.349 -3.245 0.00 0.00 0 +ATOM 60 H 1 1 4.467 -5.481 -2.058 0.00 0.00 0 +ATOM 61 O 1 1 5.449 -2.759 -5.735 0.00 0.00 0 +ATOM 62 H 1 1 6.321 -2.427 -5.338 0.00 0.00 0 +ATOM 63 H 1 1 4.878 -2.111 -5.213 0.00 0.00 0 +ATOM 64 O 1 1 3.649 -1.198 -4.652 0.00 0.00 0 +ATOM 65 H 1 1 2.927 -1.662 -4.890 0.00 0.00 0 +ATOM 66 H 1 1 3.344 -1.143 -3.697 0.00 0.00 0 +ATOM 67 O 1 1 5.572 -2.565 -1.402 0.00 0.00 0 +ATOM 68 H 1 1 5.709 -3.572 -1.731 0.00 0.00 0 +ATOM 69 H 1 1 5.444 -2.682 -0.410 0.00 0.00 0 +ATOM 70 O 1 1 3.268 -1.457 -2.119 0.00 0.00 0 +ATOM 71 H 1 1 4.095 -1.731 -1.692 0.00 0.00 0 +ATOM 72 H 1 1 3.226 -0.450 -1.929 0.00 0.00 0 +ATOM 73 O 1 1 -5.660 1.258 -5.925 0.00 0.00 0 +ATOM 74 H 1 1 -5.671 0.318 -5.836 0.00 0.00 0 +ATOM 75 H 1 1 -5.772 1.314 -6.893 0.00 0.00 0 +ATOM 76 O 1 1 -3.606 2.548 -4.981 0.00 0.00 0 +ATOM 77 H 1 1 -4.347 2.170 -5.495 0.00 0.00 0 +ATOM 78 H 1 1 -2.887 2.007 -5.285 0.00 0.00 0 +ATOM 79 O 1 1 -5.482 1.197 -1.520 0.00 0.00 0 +ATOM 80 H 1 1 -5.622 0.334 -1.882 0.00 0.00 0 +ATOM 81 H 1 1 -6.198 1.765 -1.907 0.00 0.00 0 +ATOM 82 O 1 1 -3.303 2.466 -2.462 0.00 0.00 0 +ATOM 83 H 1 1 -3.322 2.526 -3.492 0.00 0.00 0 +ATOM 84 H 1 1 -4.049 1.905 -2.260 0.00 0.00 0 +ATOM 85 O 1 1 -3.425 5.250 -5.615 0.00 0.00 0 +ATOM 86 H 1 1 -3.682 4.157 -5.308 0.00 0.00 0 +ATOM 87 H 1 1 -4.183 5.596 -5.162 0.00 0.00 0 +ATOM 88 O 1 1 -5.644 6.770 -4.539 0.00 0.00 0 +ATOM 89 H 1 1 -5.602 7.710 -5.105 0.00 0.00 0 +ATOM 90 H 1 1 -5.614 7.142 -3.636 0.00 0.00 0 +ATOM 91 O 1 1 -3.312 4.877 -1.454 0.00 0.00 0 +ATOM 92 H 1 1 -3.100 4.017 -1.708 0.00 0.00 0 +ATOM 93 H 1 1 -2.501 5.342 -1.795 0.00 0.00 0 +ATOM 94 O 1 1 -5.371 6.680 -1.871 0.00 0.00 0 +ATOM 95 H 1 1 -5.066 7.497 -1.686 0.00 0.00 0 +ATOM 96 H 1 1 -4.553 6.045 -1.575 0.00 0.00 0 +ATOM 97 O 1 1 -1.386 1.154 -6.006 0.00 0.00 0 +ATOM 98 H 1 1 -1.294 0.243 -5.779 0.00 0.00 0 +ATOM 99 H 1 1 -1.037 1.125 -6.895 0.00 0.00 0 +ATOM 100 O 1 1 0.991 2.113 -5.102 0.00 0.00 0 +ATOM 101 H 1 1 -0.017 1.964 -5.296 0.00 0.00 0 +ATOM 102 H 1 1 1.027 3.000 -5.561 0.00 0.00 0 +ATOM 103 O 1 1 -1.181 1.491 -1.203 0.00 0.00 0 +ATOM 104 H 1 1 -1.881 1.788 -1.843 0.00 0.00 0 +ATOM 105 H 1 1 -0.445 2.019 -1.448 0.00 0.00 0 +ATOM 106 O 1 1 1.082 2.608 -2.432 0.00 0.00 0 +ATOM 107 H 1 1 1.045 2.395 -3.384 0.00 0.00 0 +ATOM 108 H 1 1 1.257 3.635 -2.468 0.00 0.00 0 +ATOM 109 O 1 1 1.266 4.829 -5.797 0.00 0.00 0 +ATOM 110 H 1 1 0.693 5.419 -5.367 0.00 0.00 0 +ATOM 111 H 1 1 2.147 5.173 -5.393 0.00 0.00 0 +ATOM 112 O 1 1 -1.102 6.477 -5.264 0.00 0.00 0 +ATOM 113 H 1 1 -1.365 7.306 -5.478 0.00 0.00 0 +ATOM 114 H 1 1 -1.897 6.043 -5.526 0.00 0.00 0 +ATOM 115 O 1 1 1.175 5.398 -1.460 0.00 0.00 0 +ATOM 116 H 1 1 0.235 5.697 -1.576 0.00 0.00 0 +ATOM 117 H 1 1 1.228 5.194 -0.415 0.00 0.00 0 +ATOM 118 O 1 1 -1.328 6.309 -2.173 0.00 0.00 0 +ATOM 119 H 1 1 -1.020 7.233 -1.641 0.00 0.00 0 +ATOM 120 H 1 1 -1.195 6.531 -3.151 0.00 0.00 0 +ATOM 121 O 1 1 3.433 1.252 -5.612 0.00 0.00 0 +ATOM 122 H 1 1 3.396 0.346 -5.353 0.00 0.00 0 +ATOM 123 H 1 1 2.422 1.556 -5.452 0.00 0.00 0 +ATOM 124 O 1 1 5.623 2.827 -4.705 0.00 0.00 0 +ATOM 125 H 1 1 6.291 2.345 -5.191 0.00 0.00 0 +ATOM 126 H 1 1 4.793 2.404 -4.975 0.00 0.00 0 +ATOM 127 O 1 1 3.558 1.266 -1.214 0.00 0.00 0 +ATOM 128 H 1 1 2.861 1.736 -1.540 0.00 0.00 0 +ATOM 129 H 1 1 4.281 1.778 -1.421 0.00 0.00 0 +ATOM 130 O 1 1 5.744 2.809 -2.045 0.00 0.00 0 +ATOM 131 H 1 1 5.752 2.961 -3.066 0.00 0.00 0 +ATOM 132 H 1 1 5.769 3.744 -1.671 0.00 0.00 0 +ATOM 133 O 1 1 5.820 5.237 -5.939 0.00 0.00 0 +ATOM 134 H 1 1 6.538 5.868 -5.525 0.00 0.00 0 +ATOM 135 H 1 1 5.721 4.402 -5.298 0.00 0.00 0 +ATOM 136 O 1 1 3.344 6.230 -4.982 0.00 0.00 0 +ATOM 137 H 1 1 3.339 7.126 -5.304 0.00 0.00 0 +ATOM 138 H 1 1 4.199 5.936 -5.563 0.00 0.00 0 +ATOM 139 O 1 1 5.446 5.690 -1.077 0.00 0.00 0 +ATOM 140 H 1 1 6.170 6.179 -1.522 0.00 0.00 0 +ATOM 141 H 1 1 4.715 6.131 -1.371 0.00 0.00 0 +ATOM 142 O 1 1 3.488 6.860 -2.344 0.00 0.00 0 +ATOM 143 H 1 1 2.657 6.520 -2.115 0.00 0.00 0 +ATOM 144 H 1 1 3.340 6.608 -3.335 0.00 0.00 0 +ATOM 145 O 1 1 -5.712 -6.353 0.944 0.00 0.00 0 +ATOM 146 H 1 1 -6.548 -6.088 1.197 0.00 0.00 0 +ATOM 147 H 1 1 -5.787 -7.221 1.266 0.00 0.00 0 +ATOM 148 O 1 1 -3.616 -5.082 1.911 0.00 0.00 0 +ATOM 149 H 1 1 -4.282 -5.640 1.509 0.00 0.00 0 +ATOM 150 H 1 1 -2.759 -5.728 1.784 0.00 0.00 0 +ATOM 151 O 1 1 -5.455 -6.221 5.998 0.00 0.00 0 +ATOM 152 H 1 1 -5.374 -6.310 6.940 0.00 0.00 0 +ATOM 153 H 1 1 -6.368 -5.686 5.881 0.00 0.00 0 +ATOM 154 O 1 1 -3.767 -4.709 4.843 0.00 0.00 0 +ATOM 155 H 1 1 -4.101 -4.795 3.957 0.00 0.00 0 +ATOM 156 H 1 1 -4.383 -5.335 5.258 0.00 0.00 0 +ATOM 157 O 1 1 -3.309 -2.558 1.229 0.00 0.00 0 +ATOM 158 H 1 1 -3.400 -3.620 1.535 0.00 0.00 0 +ATOM 159 H 1 1 -2.528 -2.360 1.885 0.00 0.00 0 +ATOM 160 O 1 1 -5.638 -1.522 2.173 0.00 0.00 0 +ATOM 161 H 1 1 -4.866 -1.816 1.682 0.00 0.00 0 +ATOM 162 H 1 1 -5.710 -0.601 1.799 0.00 0.00 0 +ATOM 163 O 1 1 -3.332 -2.233 5.675 0.00 0.00 0 +ATOM 164 H 1 1 -3.284 -3.244 5.478 0.00 0.00 0 +ATOM 165 H 1 1 -2.397 -2.119 5.433 0.00 0.00 0 +ATOM 166 O 1 1 -5.587 -0.999 4.722 0.00 0.00 0 +ATOM 167 H 1 1 -5.741 -1.210 3.668 0.00 0.00 0 +ATOM 168 H 1 1 -4.867 -1.559 4.945 0.00 0.00 0 +ATOM 169 O 1 1 -1.827 -6.851 1.900 0.00 0.00 0 +ATOM 170 H 1 1 -1.043 -6.409 2.274 0.00 0.00 0 +ATOM 171 H 1 1 -1.418 -7.763 1.880 0.00 0.00 0 +ATOM 172 O 1 1 1.069 -5.423 2.499 0.00 0.00 0 +ATOM 173 H 1 1 1.023 -5.279 3.408 0.00 0.00 0 +ATOM 174 H 1 1 1.886 -5.805 2.407 0.00 0.00 0 +ATOM 175 O 1 1 -1.461 -6.211 5.537 0.00 0.00 0 +ATOM 176 H 1 1 -2.343 -5.916 5.159 0.00 0.00 0 +ATOM 177 H 1 1 -1.492 -7.182 5.309 0.00 0.00 0 +ATOM 178 O 1 1 0.839 -5.047 5.002 0.00 0.00 0 +ATOM 179 H 1 1 0.015 -5.571 5.199 0.00 0.00 0 +ATOM 180 H 1 1 0.908 -4.325 5.582 0.00 0.00 0 +ATOM 181 O 1 1 1.049 -2.765 1.439 0.00 0.00 0 +ATOM 182 H 1 1 0.755 -2.702 0.234 0.00 0.00 0 +ATOM 183 H 1 1 1.250 -3.712 1.599 0.00 0.00 0 +ATOM 184 O 1 1 -1.274 -1.637 2.393 0.00 0.00 0 +ATOM 185 H 1 1 -0.255 -2.007 1.972 0.00 0.00 0 +ATOM 186 H 1 1 -1.274 -0.844 2.002 0.00 0.00 0 +ATOM 187 O 1 1 1.083 -2.515 6.070 0.00 0.00 0 +ATOM 188 H 1 1 0.280 -2.040 5.715 0.00 0.00 0 +ATOM 189 H 1 1 1.708 -1.847 5.497 0.00 0.00 0 +ATOM 190 O 1 1 -0.831 -1.174 5.096 0.00 0.00 0 +ATOM 191 H 1 1 -0.846 -1.128 4.142 0.00 0.00 0 +ATOM 192 H 1 1 -0.795 0.008 5.194 0.00 0.00 0 +ATOM 193 O 1 1 3.261 -6.548 1.199 0.00 0.00 0 +ATOM 194 H 1 1 4.099 -6.146 1.491 0.00 0.00 0 +ATOM 195 H 1 1 3.187 -7.480 1.714 0.00 0.00 0 +ATOM 196 O 1 1 5.477 -5.318 2.122 0.00 0.00 0 +ATOM 197 H 1 1 5.586 -5.085 3.105 0.00 0.00 0 +ATOM 198 H 1 1 5.434 -4.332 1.705 0.00 0.00 0 +ATOM 199 O 1 1 3.257 -5.899 5.803 0.00 0.00 0 +ATOM 200 H 1 1 2.404 -5.718 5.723 0.00 0.00 0 +ATOM 201 H 1 1 3.168 -6.887 5.619 0.00 0.00 0 +ATOM 202 O 1 1 5.601 -4.843 4.858 0.00 0.00 0 +ATOM 203 H 1 1 4.867 -5.214 5.390 0.00 0.00 0 +ATOM 204 H 1 1 5.572 -3.890 5.030 0.00 0.00 0 +ATOM 205 O 1 1 5.435 -2.868 1.306 0.00 0.00 0 +ATOM 206 H 1 1 6.163 -2.216 1.591 0.00 0.00 0 +ATOM 207 H 1 1 4.574 -2.515 1.684 0.00 0.00 0 +ATOM 208 O 1 1 3.320 -1.856 2.291 0.00 0.00 0 +ATOM 209 H 1 1 2.591 -2.378 2.079 0.00 0.00 0 +ATOM 210 H 1 1 3.262 -1.531 3.203 0.00 0.00 0 +ATOM 211 O 1 1 5.347 -2.136 6.015 0.00 0.00 0 +ATOM 212 H 1 1 5.403 -2.481 6.987 0.00 0.00 0 +ATOM 213 H 1 1 6.210 -1.746 5.815 0.00 0.00 0 +ATOM 214 O 1 1 2.980 -0.986 4.840 0.00 0.00 0 +ATOM 215 H 1 1 3.586 -1.409 5.395 0.00 0.00 0 +ATOM 216 H 1 1 3.040 -0.093 5.228 0.00 0.00 0 +ATOM 217 O 1 1 -5.520 1.047 1.300 0.00 0.00 0 +ATOM 218 H 1 1 -5.579 1.178 0.381 0.00 0.00 0 +ATOM 219 H 1 1 -6.311 1.630 1.502 0.00 0.00 0 +ATOM 220 O 1 1 -3.174 2.311 2.239 0.00 0.00 0 +ATOM 221 H 1 1 -3.940 1.798 1.949 0.00 0.00 0 +ATOM 222 H 1 1 -2.462 1.704 1.911 0.00 0.00 0 +ATOM 223 O 1 1 -5.584 1.444 5.669 0.00 0.00 0 +ATOM 224 H 1 1 -5.663 0.583 5.137 0.00 0.00 0 +ATOM 225 H 1 1 -6.372 2.058 5.259 0.00 0.00 0 +ATOM 226 O 1 1 -2.957 2.473 5.118 0.00 0.00 0 +ATOM 227 H 1 1 -3.015 2.598 4.155 0.00 0.00 0 +ATOM 228 H 1 1 -3.830 1.827 5.227 0.00 0.00 0 +ATOM 229 O 1 1 -3.332 4.889 1.223 0.00 0.00 0 +ATOM 230 H 1 1 -3.460 4.904 0.241 0.00 0.00 0 +ATOM 231 H 1 1 -3.287 3.984 1.481 0.00 0.00 0 +ATOM 232 O 1 1 -5.570 6.412 1.999 0.00 0.00 0 +ATOM 233 H 1 1 -4.791 5.974 1.738 0.00 0.00 0 +ATOM 234 H 1 1 -5.598 6.378 2.988 0.00 0.00 0 +ATOM 235 O 1 1 -3.245 5.151 5.804 0.00 0.00 0 +ATOM 236 H 1 1 -2.890 5.179 6.885 0.00 0.00 0 +ATOM 237 H 1 1 -3.146 4.273 5.591 0.00 0.00 0 +ATOM 238 O 1 1 -5.373 6.315 4.768 0.00 0.00 0 +ATOM 239 H 1 1 -5.315 7.240 5.136 0.00 0.00 0 +ATOM 240 H 1 1 -4.368 5.949 4.906 0.00 0.00 0 +ATOM 241 O 1 1 -1.154 0.772 1.458 0.00 0.00 0 +ATOM 242 H 1 1 -1.313 1.095 0.628 0.00 0.00 0 +ATOM 243 H 1 1 -0.128 1.053 1.496 0.00 0.00 0 +ATOM 244 O 1 1 1.066 2.116 2.160 0.00 0.00 0 +ATOM 245 H 1 1 1.224 2.397 3.115 0.00 0.00 0 +ATOM 246 H 1 1 1.946 1.581 1.864 0.00 0.00 0 +ATOM 247 O 1 1 -0.709 1.361 5.945 0.00 0.00 0 +ATOM 248 H 1 1 -1.493 1.841 5.812 0.00 0.00 0 +ATOM 249 H 1 1 -0.029 1.965 5.595 0.00 0.00 0 +ATOM 250 O 1 1 1.448 2.857 4.623 0.00 0.00 0 +ATOM 251 H 1 1 1.572 3.759 5.027 0.00 0.00 0 +ATOM 252 H 1 1 2.178 2.443 5.067 0.00 0.00 0 +ATOM 253 O 1 1 1.127 4.717 1.219 0.00 0.00 0 +ATOM 254 H 1 1 0.855 3.770 1.402 0.00 0.00 0 +ATOM 255 H 1 1 0.340 5.292 1.663 0.00 0.00 0 +ATOM 256 O 1 1 -0.977 5.914 2.225 0.00 0.00 0 +ATOM 257 H 1 1 -1.960 5.719 2.133 0.00 0.00 0 +ATOM 258 H 1 1 -0.971 6.056 3.195 0.00 0.00 0 +ATOM 259 O 1 1 1.482 5.006 6.096 0.00 0.00 0 +ATOM 260 H 1 1 1.561 4.758 7.121 0.00 0.00 0 +ATOM 261 H 1 1 2.222 5.812 6.020 0.00 0.00 0 +ATOM 262 O 1 1 -0.941 6.326 4.943 0.00 0.00 0 +ATOM 263 H 1 1 -1.630 5.991 5.482 0.00 0.00 0 +ATOM 264 H 1 1 -0.106 5.989 5.381 0.00 0.00 0 +ATOM 265 O 1 1 3.265 0.786 1.395 0.00 0.00 0 +ATOM 266 H 1 1 3.425 0.716 0.415 0.00 0.00 0 +ATOM 267 H 1 1 3.611 -0.167 1.726 0.00 0.00 0 +ATOM 268 O 1 1 5.468 2.431 1.920 0.00 0.00 0 +ATOM 269 H 1 1 4.600 2.079 1.715 0.00 0.00 0 +ATOM 270 H 1 1 5.463 3.323 1.559 0.00 0.00 0 +ATOM 271 O 1 1 3.247 1.654 6.168 0.00 0.00 0 +ATOM 272 H 1 1 3.534 1.479 7.034 0.00 0.00 0 +ATOM 273 H 1 1 4.100 1.831 5.648 0.00 0.00 0 +ATOM 274 O 1 1 5.361 2.424 4.665 0.00 0.00 0 +ATOM 275 H 1 1 5.526 2.336 3.750 0.00 0.00 0 +ATOM 276 H 1 1 5.711 3.311 4.906 0.00 0.00 0 +ATOM 277 O 1 1 5.404 5.092 1.470 0.00 0.00 0 +ATOM 278 H 1 1 5.477 5.294 0.360 0.00 0.00 0 +ATOM 279 H 1 1 6.182 5.701 1.665 0.00 0.00 0 +ATOM 280 O 1 1 3.272 6.357 2.585 0.00 0.00 0 +ATOM 281 H 1 1 2.499 5.821 2.295 0.00 0.00 0 +ATOM 282 H 1 1 3.948 5.959 2.296 0.00 0.00 0 +ATOM 283 O 1 1 5.846 4.790 5.840 0.00 0.00 0 +ATOM 284 H 1 1 5.990 4.835 6.770 0.00 0.00 0 +ATOM 285 H 1 1 6.640 5.265 5.485 0.00 0.00 0 +ATOM 286 O 1 1 3.589 6.765 5.365 0.00 0.00 0 +ATOM 287 H 1 1 3.512 6.432 4.432 0.00 0.00 0 +ATOM 288 H 1 1 4.376 6.210 5.512 0.00 0.00 0 +END +TITLE Step: 70 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.150 15.106 14.329 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.376 -6.000 -5.425 0.00 0.00 0 +ATOM 2 H 1 1 -4.732 -5.285 -5.423 0.00 0.00 0 +ATOM 3 H 1 1 -6.254 -5.574 -5.164 0.00 0.00 0 +ATOM 4 O 1 1 -3.306 -4.703 -4.732 0.00 0.00 0 +ATOM 5 H 1 1 -2.878 -4.578 -3.840 0.00 0.00 0 +ATOM 6 H 1 1 -3.330 -3.806 -5.125 0.00 0.00 0 +ATOM 7 O 1 1 -5.233 -5.685 -1.740 0.00 0.00 0 +ATOM 8 H 1 1 -6.211 -5.527 -2.184 0.00 0.00 0 +ATOM 9 H 1 1 -5.457 -5.530 -0.818 0.00 0.00 0 +ATOM 10 O 1 1 -2.709 -4.943 -2.121 0.00 0.00 0 +ATOM 11 H 1 1 -3.530 -5.392 -1.835 0.00 0.00 0 +ATOM 12 H 1 1 -2.781 -3.988 -1.875 0.00 0.00 0 +ATOM 13 O 1 1 -3.141 -2.434 -5.890 0.00 0.00 0 +ATOM 14 H 1 1 -2.253 -2.182 -5.658 0.00 0.00 0 +ATOM 15 H 1 1 -3.130 -2.281 -6.868 0.00 0.00 0 +ATOM 16 O 1 1 -5.666 -1.812 -4.761 0.00 0.00 0 +ATOM 17 H 1 1 -4.719 -2.055 -5.043 0.00 0.00 0 +ATOM 18 H 1 1 -5.599 -1.798 -3.624 0.00 0.00 0 +ATOM 19 O 1 1 -2.885 -2.544 -1.451 0.00 0.00 0 +ATOM 20 H 1 1 -2.139 -2.002 -1.794 0.00 0.00 0 +ATOM 21 H 1 1 -2.998 -2.344 -0.486 0.00 0.00 0 +ATOM 22 O 1 1 -5.237 -1.367 -2.218 0.00 0.00 0 +ATOM 23 H 1 1 -4.526 -1.945 -1.930 0.00 0.00 0 +ATOM 24 H 1 1 -6.077 -1.824 -1.953 0.00 0.00 0 +ATOM 25 O 1 1 -1.317 -6.126 -5.912 0.00 0.00 0 +ATOM 26 H 1 1 -2.108 -5.661 -5.584 0.00 0.00 0 +ATOM 27 H 1 1 -1.262 -5.868 -6.902 0.00 0.00 0 +ATOM 28 O 1 1 1.067 -5.168 -5.130 0.00 0.00 0 +ATOM 29 H 1 1 0.290 -5.638 -5.487 0.00 0.00 0 +ATOM 30 H 1 1 0.971 -5.167 -4.139 0.00 0.00 0 +ATOM 31 O 1 1 -0.852 -6.569 -1.081 0.00 0.00 0 +ATOM 32 H 1 1 -1.636 -6.136 -1.521 0.00 0.00 0 +ATOM 33 H 1 1 -1.103 -6.535 -0.212 0.00 0.00 0 +ATOM 34 O 1 1 0.725 -4.957 -2.531 0.00 0.00 0 +ATOM 35 H 1 1 0.221 -5.623 -2.022 0.00 0.00 0 +ATOM 36 H 1 1 1.549 -5.183 -2.147 0.00 0.00 0 +ATOM 37 O 1 1 1.429 -2.465 -5.822 0.00 0.00 0 +ATOM 38 H 1 1 1.419 -3.424 -5.782 0.00 0.00 0 +ATOM 39 H 1 1 1.039 -2.244 -6.717 0.00 0.00 0 +ATOM 40 O 1 1 -0.832 -1.275 -5.002 0.00 0.00 0 +ATOM 41 H 1 1 0.007 -1.753 -5.153 0.00 0.00 0 +ATOM 42 H 1 1 -0.854 -1.332 -4.036 0.00 0.00 0 +ATOM 43 O 1 1 0.922 -2.635 -1.237 0.00 0.00 0 +ATOM 44 H 1 1 1.030 -3.261 -1.964 0.00 0.00 0 +ATOM 45 H 1 1 1.727 -2.158 -1.573 0.00 0.00 0 +ATOM 46 O 1 1 -1.047 -1.011 -2.246 0.00 0.00 0 +ATOM 47 H 1 1 -0.150 -1.369 -1.973 0.00 0.00 0 +ATOM 48 H 1 1 -0.845 -0.091 -1.946 0.00 0.00 0 +ATOM 49 O 1 1 3.162 -6.572 -5.987 0.00 0.00 0 +ATOM 50 H 1 1 2.504 -5.947 -5.585 0.00 0.00 0 +ATOM 51 H 1 1 3.184 -6.322 -6.939 0.00 0.00 0 +ATOM 52 O 1 1 5.302 -5.407 -4.981 0.00 0.00 0 +ATOM 53 H 1 1 4.360 -5.768 -5.372 0.00 0.00 0 +ATOM 54 H 1 1 5.318 -4.531 -5.429 0.00 0.00 0 +ATOM 55 O 1 1 3.027 -5.960 -1.312 0.00 0.00 0 +ATOM 56 H 1 1 3.229 -6.898 -1.513 0.00 0.00 0 +ATOM 57 H 1 1 3.049 -6.066 -0.284 0.00 0.00 0 +ATOM 58 O 1 1 5.344 -5.094 -2.293 0.00 0.00 0 +ATOM 59 H 1 1 5.428 -5.357 -3.298 0.00 0.00 0 +ATOM 60 H 1 1 4.419 -5.428 -2.040 0.00 0.00 0 +ATOM 61 O 1 1 5.403 -2.728 -5.697 0.00 0.00 0 +ATOM 62 H 1 1 6.403 -2.393 -5.313 0.00 0.00 0 +ATOM 63 H 1 1 4.837 -2.163 -5.158 0.00 0.00 0 +ATOM 64 O 1 1 3.640 -1.192 -4.630 0.00 0.00 0 +ATOM 65 H 1 1 2.796 -1.597 -5.054 0.00 0.00 0 +ATOM 66 H 1 1 3.404 -1.022 -3.708 0.00 0.00 0 +ATOM 67 O 1 1 5.542 -2.543 -1.381 0.00 0.00 0 +ATOM 68 H 1 1 5.614 -3.462 -1.732 0.00 0.00 0 +ATOM 69 H 1 1 5.344 -2.766 -0.432 0.00 0.00 0 +ATOM 70 O 1 1 3.249 -1.430 -2.092 0.00 0.00 0 +ATOM 71 H 1 1 4.174 -1.896 -1.702 0.00 0.00 0 +ATOM 72 H 1 1 3.097 -0.499 -1.852 0.00 0.00 0 +ATOM 73 O 1 1 -5.630 1.251 -5.890 0.00 0.00 0 +ATOM 74 H 1 1 -5.568 0.280 -5.809 0.00 0.00 0 +ATOM 75 H 1 1 -5.785 1.357 -6.865 0.00 0.00 0 +ATOM 76 O 1 1 -3.589 2.535 -4.924 0.00 0.00 0 +ATOM 77 H 1 1 -4.324 2.129 -5.524 0.00 0.00 0 +ATOM 78 H 1 1 -2.835 2.073 -5.255 0.00 0.00 0 +ATOM 79 O 1 1 -5.445 1.199 -1.518 0.00 0.00 0 +ATOM 80 H 1 1 -5.577 0.305 -1.872 0.00 0.00 0 +ATOM 81 H 1 1 -6.143 1.795 -1.925 0.00 0.00 0 +ATOM 82 O 1 1 -3.288 2.452 -2.437 0.00 0.00 0 +ATOM 83 H 1 1 -3.211 2.528 -3.460 0.00 0.00 0 +ATOM 84 H 1 1 -3.956 1.807 -2.138 0.00 0.00 0 +ATOM 85 O 1 1 -3.387 5.194 -5.564 0.00 0.00 0 +ATOM 86 H 1 1 -3.570 4.159 -5.330 0.00 0.00 0 +ATOM 87 H 1 1 -4.260 5.616 -5.159 0.00 0.00 0 +ATOM 88 O 1 1 -5.593 6.702 -4.519 0.00 0.00 0 +ATOM 89 H 1 1 -5.550 7.619 -5.038 0.00 0.00 0 +ATOM 90 H 1 1 -5.593 7.197 -3.645 0.00 0.00 0 +ATOM 91 O 1 1 -3.286 4.843 -1.446 0.00 0.00 0 +ATOM 92 H 1 1 -3.091 3.909 -1.715 0.00 0.00 0 +ATOM 93 H 1 1 -2.400 5.339 -1.765 0.00 0.00 0 +ATOM 94 O 1 1 -5.313 6.618 -1.866 0.00 0.00 0 +ATOM 95 H 1 1 -5.019 7.551 -1.668 0.00 0.00 0 +ATOM 96 H 1 1 -4.591 5.983 -1.606 0.00 0.00 0 +ATOM 97 O 1 1 -1.390 1.155 -5.964 0.00 0.00 0 +ATOM 98 H 1 1 -1.269 0.231 -5.785 0.00 0.00 0 +ATOM 99 H 1 1 -1.008 1.074 -6.859 0.00 0.00 0 +ATOM 100 O 1 1 0.976 2.095 -5.090 0.00 0.00 0 +ATOM 101 H 1 1 -0.030 1.862 -5.205 0.00 0.00 0 +ATOM 102 H 1 1 1.088 3.008 -5.493 0.00 0.00 0 +ATOM 103 O 1 1 -1.158 1.484 -1.194 0.00 0.00 0 +ATOM 104 H 1 1 -1.924 1.741 -1.798 0.00 0.00 0 +ATOM 105 H 1 1 -0.365 2.021 -1.398 0.00 0.00 0 +ATOM 106 O 1 1 1.086 2.597 -2.423 0.00 0.00 0 +ATOM 107 H 1 1 1.104 2.324 -3.343 0.00 0.00 0 +ATOM 108 H 1 1 1.186 3.514 -2.404 0.00 0.00 0 +ATOM 109 O 1 1 1.241 4.787 -5.745 0.00 0.00 0 +ATOM 110 H 1 1 0.614 5.381 -5.308 0.00 0.00 0 +ATOM 111 H 1 1 2.134 5.065 -5.378 0.00 0.00 0 +ATOM 112 O 1 1 -1.073 6.423 -5.226 0.00 0.00 0 +ATOM 113 H 1 1 -1.333 7.350 -5.439 0.00 0.00 0 +ATOM 114 H 1 1 -1.908 5.943 -5.488 0.00 0.00 0 +ATOM 115 O 1 1 1.151 5.336 -1.450 0.00 0.00 0 +ATOM 116 H 1 1 0.238 5.570 -1.594 0.00 0.00 0 +ATOM 117 H 1 1 1.212 5.205 -0.453 0.00 0.00 0 +ATOM 118 O 1 1 -1.300 6.264 -2.151 0.00 0.00 0 +ATOM 119 H 1 1 -0.955 7.159 -1.580 0.00 0.00 0 +ATOM 120 H 1 1 -1.277 6.417 -3.124 0.00 0.00 0 +ATOM 121 O 1 1 3.399 1.241 -5.569 0.00 0.00 0 +ATOM 122 H 1 1 3.485 0.259 -5.345 0.00 0.00 0 +ATOM 123 H 1 1 2.390 1.624 -5.483 0.00 0.00 0 +ATOM 124 O 1 1 5.588 2.792 -4.670 0.00 0.00 0 +ATOM 125 H 1 1 6.339 2.317 -5.145 0.00 0.00 0 +ATOM 126 H 1 1 4.745 2.374 -4.893 0.00 0.00 0 +ATOM 127 O 1 1 3.535 1.227 -1.189 0.00 0.00 0 +ATOM 128 H 1 1 2.755 1.820 -1.571 0.00 0.00 0 +ATOM 129 H 1 1 4.316 1.843 -1.459 0.00 0.00 0 +ATOM 130 O 1 1 5.682 2.782 -2.044 0.00 0.00 0 +ATOM 131 H 1 1 5.701 3.002 -3.024 0.00 0.00 0 +ATOM 132 H 1 1 5.710 3.660 -1.698 0.00 0.00 0 +ATOM 133 O 1 1 5.787 5.196 -5.894 0.00 0.00 0 +ATOM 134 H 1 1 6.497 5.784 -5.456 0.00 0.00 0 +ATOM 135 H 1 1 5.617 4.460 -5.227 0.00 0.00 0 +ATOM 136 O 1 1 3.323 6.188 -4.973 0.00 0.00 0 +ATOM 137 H 1 1 3.217 7.111 -5.288 0.00 0.00 0 +ATOM 138 H 1 1 4.136 5.797 -5.437 0.00 0.00 0 +ATOM 139 O 1 1 5.432 5.646 -1.056 0.00 0.00 0 +ATOM 140 H 1 1 6.114 6.178 -1.488 0.00 0.00 0 +ATOM 141 H 1 1 4.625 6.131 -1.343 0.00 0.00 0 +ATOM 142 O 1 1 3.470 6.801 -2.311 0.00 0.00 0 +ATOM 143 H 1 1 2.602 6.420 -2.098 0.00 0.00 0 +ATOM 144 H 1 1 3.317 6.616 -3.256 0.00 0.00 0 +ATOM 145 O 1 1 -5.671 -6.320 0.915 0.00 0.00 0 +ATOM 146 H 1 1 -6.556 -6.061 1.243 0.00 0.00 0 +ATOM 147 H 1 1 -5.751 -7.197 1.256 0.00 0.00 0 +ATOM 148 O 1 1 -3.587 -5.026 1.895 0.00 0.00 0 +ATOM 149 H 1 1 -4.278 -5.651 1.521 0.00 0.00 0 +ATOM 150 H 1 1 -2.712 -5.666 1.823 0.00 0.00 0 +ATOM 151 O 1 1 -5.438 -6.176 5.952 0.00 0.00 0 +ATOM 152 H 1 1 -5.312 -6.350 6.864 0.00 0.00 0 +ATOM 153 H 1 1 -6.323 -5.781 5.861 0.00 0.00 0 +ATOM 154 O 1 1 -3.720 -4.665 4.812 0.00 0.00 0 +ATOM 155 H 1 1 -4.077 -4.674 3.867 0.00 0.00 0 +ATOM 156 H 1 1 -4.422 -5.222 5.260 0.00 0.00 0 +ATOM 157 O 1 1 -3.287 -2.546 1.241 0.00 0.00 0 +ATOM 158 H 1 1 -3.498 -3.599 1.481 0.00 0.00 0 +ATOM 159 H 1 1 -2.468 -2.260 1.829 0.00 0.00 0 +ATOM 160 O 1 1 -5.589 -1.501 2.139 0.00 0.00 0 +ATOM 161 H 1 1 -4.804 -1.813 1.637 0.00 0.00 0 +ATOM 162 H 1 1 -5.669 -0.575 1.838 0.00 0.00 0 +ATOM 163 O 1 1 -3.319 -2.223 5.629 0.00 0.00 0 +ATOM 164 H 1 1 -3.301 -3.204 5.366 0.00 0.00 0 +ATOM 165 H 1 1 -2.391 -2.090 5.415 0.00 0.00 0 +ATOM 166 O 1 1 -5.560 -0.993 4.681 0.00 0.00 0 +ATOM 167 H 1 1 -5.679 -1.210 3.672 0.00 0.00 0 +ATOM 168 H 1 1 -4.801 -1.615 4.956 0.00 0.00 0 +ATOM 169 O 1 1 -1.808 -6.786 1.909 0.00 0.00 0 +ATOM 170 H 1 1 -1.054 -6.288 2.267 0.00 0.00 0 +ATOM 171 H 1 1 -1.378 -7.697 1.862 0.00 0.00 0 +ATOM 172 O 1 1 1.065 -5.365 2.481 0.00 0.00 0 +ATOM 173 H 1 1 0.973 -5.235 3.457 0.00 0.00 0 +ATOM 174 H 1 1 1.955 -5.811 2.329 0.00 0.00 0 +ATOM 175 O 1 1 -1.449 -6.165 5.510 0.00 0.00 0 +ATOM 176 H 1 1 -2.268 -5.836 5.106 0.00 0.00 0 +ATOM 177 H 1 1 -1.439 -7.059 5.211 0.00 0.00 0 +ATOM 178 O 1 1 0.856 -5.021 4.963 0.00 0.00 0 +ATOM 179 H 1 1 -0.001 -5.487 5.179 0.00 0.00 0 +ATOM 180 H 1 1 0.877 -4.231 5.565 0.00 0.00 0 +ATOM 181 O 1 1 1.035 -2.743 1.420 0.00 0.00 0 +ATOM 182 H 1 1 0.776 -2.718 0.333 0.00 0.00 0 +ATOM 183 H 1 1 1.287 -3.718 1.541 0.00 0.00 0 +ATOM 184 O 1 1 -1.243 -1.642 2.381 0.00 0.00 0 +ATOM 185 H 1 1 -0.271 -1.835 2.033 0.00 0.00 0 +ATOM 186 H 1 1 -1.263 -0.775 1.942 0.00 0.00 0 +ATOM 187 O 1 1 1.055 -2.498 6.032 0.00 0.00 0 +ATOM 188 H 1 1 0.316 -1.933 5.623 0.00 0.00 0 +ATOM 189 H 1 1 1.581 -1.875 5.507 0.00 0.00 0 +ATOM 190 O 1 1 -0.802 -1.146 5.065 0.00 0.00 0 +ATOM 191 H 1 1 -0.921 -1.276 4.009 0.00 0.00 0 +ATOM 192 H 1 1 -0.854 -0.034 5.250 0.00 0.00 0 +ATOM 193 O 1 1 3.239 -6.487 1.192 0.00 0.00 0 +ATOM 194 H 1 1 4.077 -6.057 1.476 0.00 0.00 0 +ATOM 195 H 1 1 3.264 -7.320 1.745 0.00 0.00 0 +ATOM 196 O 1 1 5.424 -5.272 2.102 0.00 0.00 0 +ATOM 197 H 1 1 5.595 -5.159 3.086 0.00 0.00 0 +ATOM 198 H 1 1 5.438 -4.328 1.717 0.00 0.00 0 +ATOM 199 O 1 1 3.248 -5.854 5.760 0.00 0.00 0 +ATOM 200 H 1 1 2.264 -5.678 5.640 0.00 0.00 0 +ATOM 201 H 1 1 3.138 -6.779 5.577 0.00 0.00 0 +ATOM 202 O 1 1 5.540 -4.815 4.825 0.00 0.00 0 +ATOM 203 H 1 1 4.792 -5.219 5.317 0.00 0.00 0 +ATOM 204 H 1 1 5.611 -3.800 5.049 0.00 0.00 0 +ATOM 205 O 1 1 5.399 -2.834 1.307 0.00 0.00 0 +ATOM 206 H 1 1 6.102 -2.168 1.558 0.00 0.00 0 +ATOM 207 H 1 1 4.470 -2.559 1.556 0.00 0.00 0 +ATOM 208 O 1 1 3.301 -1.828 2.271 0.00 0.00 0 +ATOM 209 H 1 1 2.549 -2.443 1.976 0.00 0.00 0 +ATOM 210 H 1 1 3.245 -1.554 3.216 0.00 0.00 0 +ATOM 211 O 1 1 5.321 -2.109 5.974 0.00 0.00 0 +ATOM 212 H 1 1 5.335 -2.419 6.913 0.00 0.00 0 +ATOM 213 H 1 1 6.170 -1.711 5.841 0.00 0.00 0 +ATOM 214 O 1 1 2.945 -0.973 4.826 0.00 0.00 0 +ATOM 215 H 1 1 3.563 -1.559 5.351 0.00 0.00 0 +ATOM 216 H 1 1 3.000 -0.110 5.257 0.00 0.00 0 +ATOM 217 O 1 1 -5.469 1.030 1.297 0.00 0.00 0 +ATOM 218 H 1 1 -5.510 1.205 0.308 0.00 0.00 0 +ATOM 219 H 1 1 -6.276 1.616 1.477 0.00 0.00 0 +ATOM 220 O 1 1 -3.156 2.284 2.216 0.00 0.00 0 +ATOM 221 H 1 1 -3.997 1.893 1.841 0.00 0.00 0 +ATOM 222 H 1 1 -2.395 1.701 1.974 0.00 0.00 0 +ATOM 223 O 1 1 -5.539 1.435 5.615 0.00 0.00 0 +ATOM 224 H 1 1 -5.611 0.638 5.069 0.00 0.00 0 +ATOM 225 H 1 1 -6.317 1.969 5.340 0.00 0.00 0 +ATOM 226 O 1 1 -2.969 2.455 5.077 0.00 0.00 0 +ATOM 227 H 1 1 -3.011 2.640 4.138 0.00 0.00 0 +ATOM 228 H 1 1 -3.745 1.816 5.164 0.00 0.00 0 +ATOM 229 O 1 1 -3.323 4.845 1.236 0.00 0.00 0 +ATOM 230 H 1 1 -3.404 4.852 0.230 0.00 0.00 0 +ATOM 231 H 1 1 -3.265 3.873 1.433 0.00 0.00 0 +ATOM 232 O 1 1 -5.529 6.352 1.991 0.00 0.00 0 +ATOM 233 H 1 1 -4.695 5.894 1.718 0.00 0.00 0 +ATOM 234 H 1 1 -5.554 6.360 2.959 0.00 0.00 0 +ATOM 235 O 1 1 -3.222 5.115 5.778 0.00 0.00 0 +ATOM 236 H 1 1 -2.941 5.134 6.700 0.00 0.00 0 +ATOM 237 H 1 1 -3.124 4.068 5.527 0.00 0.00 0 +ATOM 238 O 1 1 -5.312 6.281 4.742 0.00 0.00 0 +ATOM 239 H 1 1 -5.334 7.219 5.053 0.00 0.00 0 +ATOM 240 H 1 1 -4.395 5.828 4.769 0.00 0.00 0 +ATOM 241 O 1 1 -1.146 0.770 1.450 0.00 0.00 0 +ATOM 242 H 1 1 -1.397 1.082 0.567 0.00 0.00 0 +ATOM 243 H 1 1 -0.173 0.992 1.499 0.00 0.00 0 +ATOM 244 O 1 1 1.046 2.097 2.150 0.00 0.00 0 +ATOM 245 H 1 1 1.224 2.350 3.065 0.00 0.00 0 +ATOM 246 H 1 1 1.853 1.611 1.888 0.00 0.00 0 +ATOM 247 O 1 1 -0.704 1.344 5.911 0.00 0.00 0 +ATOM 248 H 1 1 -1.541 1.887 5.728 0.00 0.00 0 +ATOM 249 H 1 1 0.009 1.892 5.490 0.00 0.00 0 +ATOM 250 O 1 1 1.452 2.820 4.593 0.00 0.00 0 +ATOM 251 H 1 1 1.549 3.731 5.017 0.00 0.00 0 +ATOM 252 H 1 1 2.277 2.427 4.979 0.00 0.00 0 +ATOM 253 O 1 1 1.121 4.677 1.197 0.00 0.00 0 +ATOM 254 H 1 1 0.883 3.727 1.366 0.00 0.00 0 +ATOM 255 H 1 1 0.357 5.289 1.617 0.00 0.00 0 +ATOM 256 O 1 1 -0.968 5.859 2.225 0.00 0.00 0 +ATOM 257 H 1 1 -1.949 5.678 2.010 0.00 0.00 0 +ATOM 258 H 1 1 -0.892 6.114 3.173 0.00 0.00 0 +ATOM 259 O 1 1 1.472 4.974 6.050 0.00 0.00 0 +ATOM 260 H 1 1 1.627 4.840 7.117 0.00 0.00 0 +ATOM 261 H 1 1 2.162 5.660 6.051 0.00 0.00 0 +ATOM 262 O 1 1 -0.930 6.263 4.904 0.00 0.00 0 +ATOM 263 H 1 1 -1.768 6.001 5.481 0.00 0.00 0 +ATOM 264 H 1 1 -0.180 5.901 5.447 0.00 0.00 0 +ATOM 265 O 1 1 3.239 0.776 1.385 0.00 0.00 0 +ATOM 266 H 1 1 3.397 0.688 0.360 0.00 0.00 0 +ATOM 267 H 1 1 3.579 -0.062 1.694 0.00 0.00 0 +ATOM 268 O 1 1 5.424 2.420 1.903 0.00 0.00 0 +ATOM 269 H 1 1 4.506 2.079 1.662 0.00 0.00 0 +ATOM 270 H 1 1 5.418 3.340 1.508 0.00 0.00 0 +ATOM 271 O 1 1 3.212 1.650 6.121 0.00 0.00 0 +ATOM 272 H 1 1 3.432 1.425 7.029 0.00 0.00 0 +ATOM 273 H 1 1 4.030 1.818 5.608 0.00 0.00 0 +ATOM 274 O 1 1 5.328 2.424 4.649 0.00 0.00 0 +ATOM 275 H 1 1 5.541 2.275 3.709 0.00 0.00 0 +ATOM 276 H 1 1 5.682 3.279 4.882 0.00 0.00 0 +ATOM 277 O 1 1 5.353 5.048 1.458 0.00 0.00 0 +ATOM 278 H 1 1 5.442 5.246 0.361 0.00 0.00 0 +ATOM 279 H 1 1 6.084 5.675 1.564 0.00 0.00 0 +ATOM 280 O 1 1 3.236 6.303 2.551 0.00 0.00 0 +ATOM 281 H 1 1 2.392 5.832 2.302 0.00 0.00 0 +ATOM 282 H 1 1 4.116 5.865 2.229 0.00 0.00 0 +ATOM 283 O 1 1 5.797 4.749 5.787 0.00 0.00 0 +ATOM 284 H 1 1 5.959 4.752 6.766 0.00 0.00 0 +ATOM 285 H 1 1 6.612 5.197 5.388 0.00 0.00 0 +ATOM 286 O 1 1 3.557 6.706 5.302 0.00 0.00 0 +ATOM 287 H 1 1 3.379 6.449 4.365 0.00 0.00 0 +ATOM 288 H 1 1 4.364 6.157 5.565 0.00 0.00 0 +END +TITLE Step: 80 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.036 14.973 14.208 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.328 -5.947 -5.375 0.00 0.00 0 +ATOM 2 H 1 1 -4.660 -5.249 -5.409 0.00 0.00 0 +ATOM 3 H 1 1 -6.193 -5.557 -5.092 0.00 0.00 0 +ATOM 4 O 1 1 -3.266 -4.663 -4.694 0.00 0.00 0 +ATOM 5 H 1 1 -2.854 -4.567 -3.865 0.00 0.00 0 +ATOM 6 H 1 1 -3.255 -3.731 -5.017 0.00 0.00 0 +ATOM 7 O 1 1 -5.198 -5.641 -1.730 0.00 0.00 0 +ATOM 8 H 1 1 -5.980 -5.519 -2.014 0.00 0.00 0 +ATOM 9 H 1 1 -5.435 -5.462 -0.706 0.00 0.00 0 +ATOM 10 O 1 1 -2.686 -4.902 -2.102 0.00 0.00 0 +ATOM 11 H 1 1 -3.544 -5.336 -1.883 0.00 0.00 0 +ATOM 12 H 1 1 -2.790 -3.927 -1.815 0.00 0.00 0 +ATOM 13 O 1 1 -3.116 -2.411 -5.830 0.00 0.00 0 +ATOM 14 H 1 1 -2.250 -2.096 -5.527 0.00 0.00 0 +ATOM 15 H 1 1 -3.144 -2.251 -6.803 0.00 0.00 0 +ATOM 16 O 1 1 -5.607 -1.798 -4.717 0.00 0.00 0 +ATOM 17 H 1 1 -4.808 -1.989 -5.043 0.00 0.00 0 +ATOM 18 H 1 1 -5.564 -1.690 -3.784 0.00 0.00 0 +ATOM 19 O 1 1 -2.882 -2.527 -1.445 0.00 0.00 0 +ATOM 20 H 1 1 -2.057 -2.001 -1.795 0.00 0.00 0 +ATOM 21 H 1 1 -2.973 -2.408 -0.483 0.00 0.00 0 +ATOM 22 O 1 1 -5.195 -1.359 -2.208 0.00 0.00 0 +ATOM 23 H 1 1 -4.496 -1.925 -1.916 0.00 0.00 0 +ATOM 24 H 1 1 -6.047 -1.799 -1.849 0.00 0.00 0 +ATOM 25 O 1 1 -1.311 -6.069 -5.850 0.00 0.00 0 +ATOM 26 H 1 1 -2.080 -5.614 -5.509 0.00 0.00 0 +ATOM 27 H 1 1 -1.234 -5.863 -6.814 0.00 0.00 0 +ATOM 28 O 1 1 1.058 -5.125 -5.090 0.00 0.00 0 +ATOM 29 H 1 1 0.221 -5.639 -5.433 0.00 0.00 0 +ATOM 30 H 1 1 0.953 -5.131 -4.069 0.00 0.00 0 +ATOM 31 O 1 1 -0.839 -6.506 -1.088 0.00 0.00 0 +ATOM 32 H 1 1 -1.637 -6.070 -1.575 0.00 0.00 0 +ATOM 33 H 1 1 -1.185 -6.409 -0.206 0.00 0.00 0 +ATOM 34 O 1 1 0.716 -4.916 -2.511 0.00 0.00 0 +ATOM 35 H 1 1 0.154 -5.633 -1.910 0.00 0.00 0 +ATOM 36 H 1 1 1.597 -5.178 -2.091 0.00 0.00 0 +ATOM 37 O 1 1 1.408 -2.436 -5.772 0.00 0.00 0 +ATOM 38 H 1 1 1.388 -3.384 -5.679 0.00 0.00 0 +ATOM 39 H 1 1 1.091 -2.185 -6.728 0.00 0.00 0 +ATOM 40 O 1 1 -0.838 -1.260 -4.972 0.00 0.00 0 +ATOM 41 H 1 1 0.064 -1.735 -5.157 0.00 0.00 0 +ATOM 42 H 1 1 -0.923 -1.347 -3.991 0.00 0.00 0 +ATOM 43 O 1 1 0.921 -2.627 -1.235 0.00 0.00 0 +ATOM 44 H 1 1 1.062 -3.273 -2.047 0.00 0.00 0 +ATOM 45 H 1 1 1.784 -2.208 -1.506 0.00 0.00 0 +ATOM 46 O 1 1 -1.024 -1.009 -2.228 0.00 0.00 0 +ATOM 47 H 1 1 -0.294 -1.352 -1.947 0.00 0.00 0 +ATOM 48 H 1 1 -0.820 -0.048 -1.874 0.00 0.00 0 +ATOM 49 O 1 1 3.135 -6.505 -5.916 0.00 0.00 0 +ATOM 50 H 1 1 2.483 -5.906 -5.562 0.00 0.00 0 +ATOM 51 H 1 1 3.143 -6.256 -6.964 0.00 0.00 0 +ATOM 52 O 1 1 5.251 -5.351 -4.946 0.00 0.00 0 +ATOM 53 H 1 1 4.525 -5.720 -5.288 0.00 0.00 0 +ATOM 54 H 1 1 5.245 -4.429 -5.426 0.00 0.00 0 +ATOM 55 O 1 1 3.010 -5.922 -1.321 0.00 0.00 0 +ATOM 56 H 1 1 3.235 -6.850 -1.498 0.00 0.00 0 +ATOM 57 H 1 1 2.967 -6.064 -0.274 0.00 0.00 0 +ATOM 58 O 1 1 5.303 -5.055 -2.269 0.00 0.00 0 +ATOM 59 H 1 1 5.391 -5.342 -3.269 0.00 0.00 0 +ATOM 60 H 1 1 4.414 -5.356 -2.041 0.00 0.00 0 +ATOM 61 O 1 1 5.358 -2.701 -5.657 0.00 0.00 0 +ATOM 62 H 1 1 6.364 -2.340 -5.302 0.00 0.00 0 +ATOM 63 H 1 1 4.761 -2.173 -5.084 0.00 0.00 0 +ATOM 64 O 1 1 3.620 -1.184 -4.611 0.00 0.00 0 +ATOM 65 H 1 1 2.705 -1.535 -5.176 0.00 0.00 0 +ATOM 66 H 1 1 3.448 -0.960 -3.686 0.00 0.00 0 +ATOM 67 O 1 1 5.505 -2.523 -1.357 0.00 0.00 0 +ATOM 68 H 1 1 5.494 -3.364 -1.736 0.00 0.00 0 +ATOM 69 H 1 1 5.276 -2.844 -0.471 0.00 0.00 0 +ATOM 70 O 1 1 3.226 -1.408 -2.059 0.00 0.00 0 +ATOM 71 H 1 1 4.154 -1.935 -1.763 0.00 0.00 0 +ATOM 72 H 1 1 3.058 -0.543 -1.717 0.00 0.00 0 +ATOM 73 O 1 1 -5.595 1.243 -5.854 0.00 0.00 0 +ATOM 74 H 1 1 -5.465 0.274 -5.766 0.00 0.00 0 +ATOM 75 H 1 1 -5.767 1.382 -6.812 0.00 0.00 0 +ATOM 76 O 1 1 -3.571 2.526 -4.870 0.00 0.00 0 +ATOM 77 H 1 1 -4.274 2.094 -5.463 0.00 0.00 0 +ATOM 78 H 1 1 -2.717 2.084 -5.271 0.00 0.00 0 +ATOM 79 O 1 1 -5.399 1.202 -1.510 0.00 0.00 0 +ATOM 80 H 1 1 -5.516 0.270 -1.881 0.00 0.00 0 +ATOM 81 H 1 1 -6.077 1.781 -1.907 0.00 0.00 0 +ATOM 82 O 1 1 -3.260 2.438 -2.407 0.00 0.00 0 +ATOM 83 H 1 1 -3.194 2.495 -3.394 0.00 0.00 0 +ATOM 84 H 1 1 -3.910 1.719 -2.059 0.00 0.00 0 +ATOM 85 O 1 1 -3.355 5.132 -5.504 0.00 0.00 0 +ATOM 86 H 1 1 -3.433 4.278 -5.359 0.00 0.00 0 +ATOM 87 H 1 1 -4.223 5.587 -5.188 0.00 0.00 0 +ATOM 88 O 1 1 -5.539 6.641 -4.500 0.00 0.00 0 +ATOM 89 H 1 1 -5.470 7.464 -4.932 0.00 0.00 0 +ATOM 90 H 1 1 -5.544 7.146 -3.680 0.00 0.00 0 +ATOM 91 O 1 1 -3.251 4.812 -1.433 0.00 0.00 0 +ATOM 92 H 1 1 -3.108 3.803 -1.759 0.00 0.00 0 +ATOM 93 H 1 1 -2.379 5.304 -1.712 0.00 0.00 0 +ATOM 94 O 1 1 -5.250 6.558 -1.857 0.00 0.00 0 +ATOM 95 H 1 1 -4.960 7.555 -1.644 0.00 0.00 0 +ATOM 96 H 1 1 -4.618 5.931 -1.659 0.00 0.00 0 +ATOM 97 O 1 1 -1.396 1.156 -5.914 0.00 0.00 0 +ATOM 98 H 1 1 -1.251 0.160 -5.731 0.00 0.00 0 +ATOM 99 H 1 1 -0.990 1.057 -6.866 0.00 0.00 0 +ATOM 100 O 1 1 0.957 2.077 -5.073 0.00 0.00 0 +ATOM 101 H 1 1 0.046 1.791 -5.138 0.00 0.00 0 +ATOM 102 H 1 1 1.102 2.974 -5.406 0.00 0.00 0 +ATOM 103 O 1 1 -1.133 1.473 -1.183 0.00 0.00 0 +ATOM 104 H 1 1 -1.927 1.734 -1.714 0.00 0.00 0 +ATOM 105 H 1 1 -0.313 2.038 -1.389 0.00 0.00 0 +ATOM 106 O 1 1 1.090 2.577 -2.407 0.00 0.00 0 +ATOM 107 H 1 1 1.157 2.284 -3.334 0.00 0.00 0 +ATOM 108 H 1 1 1.128 3.502 -2.334 0.00 0.00 0 +ATOM 109 O 1 1 1.219 4.740 -5.689 0.00 0.00 0 +ATOM 110 H 1 1 0.512 5.362 -5.259 0.00 0.00 0 +ATOM 111 H 1 1 2.064 4.995 -5.341 0.00 0.00 0 +ATOM 112 O 1 1 -1.042 6.359 -5.182 0.00 0.00 0 +ATOM 113 H 1 1 -1.279 7.397 -5.412 0.00 0.00 0 +ATOM 114 H 1 1 -1.916 5.849 -5.415 0.00 0.00 0 +ATOM 115 O 1 1 1.128 5.272 -1.438 0.00 0.00 0 +ATOM 116 H 1 1 0.203 5.448 -1.610 0.00 0.00 0 +ATOM 117 H 1 1 1.182 5.188 -0.520 0.00 0.00 0 +ATOM 118 O 1 1 -1.265 6.221 -2.123 0.00 0.00 0 +ATOM 119 H 1 1 -0.943 7.007 -1.653 0.00 0.00 0 +ATOM 120 H 1 1 -1.335 6.332 -3.061 0.00 0.00 0 +ATOM 121 O 1 1 3.359 1.236 -5.520 0.00 0.00 0 +ATOM 122 H 1 1 3.533 0.227 -5.309 0.00 0.00 0 +ATOM 123 H 1 1 2.449 1.578 -5.485 0.00 0.00 0 +ATOM 124 O 1 1 5.549 2.761 -4.628 0.00 0.00 0 +ATOM 125 H 1 1 6.329 2.275 -5.066 0.00 0.00 0 +ATOM 126 H 1 1 4.699 2.293 -4.835 0.00 0.00 0 +ATOM 127 O 1 1 3.505 1.197 -1.168 0.00 0.00 0 +ATOM 128 H 1 1 2.741 1.821 -1.545 0.00 0.00 0 +ATOM 129 H 1 1 4.316 1.845 -1.487 0.00 0.00 0 +ATOM 130 O 1 1 5.613 2.754 -2.044 0.00 0.00 0 +ATOM 131 H 1 1 5.634 3.013 -2.956 0.00 0.00 0 +ATOM 132 H 1 1 5.657 3.632 -1.708 0.00 0.00 0 +ATOM 133 O 1 1 5.745 5.154 -5.841 0.00 0.00 0 +ATOM 134 H 1 1 6.405 5.652 -5.376 0.00 0.00 0 +ATOM 135 H 1 1 5.548 4.533 -5.188 0.00 0.00 0 +ATOM 136 O 1 1 3.303 6.136 -4.957 0.00 0.00 0 +ATOM 137 H 1 1 3.135 7.115 -5.315 0.00 0.00 0 +ATOM 138 H 1 1 4.043 5.715 -5.282 0.00 0.00 0 +ATOM 139 O 1 1 5.410 5.597 -1.026 0.00 0.00 0 +ATOM 140 H 1 1 6.096 6.174 -1.450 0.00 0.00 0 +ATOM 141 H 1 1 4.521 6.137 -1.364 0.00 0.00 0 +ATOM 142 O 1 1 3.444 6.738 -2.276 0.00 0.00 0 +ATOM 143 H 1 1 2.535 6.287 -2.046 0.00 0.00 0 +ATOM 144 H 1 1 3.331 6.629 -3.202 0.00 0.00 0 +ATOM 145 O 1 1 -5.623 -6.279 0.881 0.00 0.00 0 +ATOM 146 H 1 1 -6.557 -5.987 1.298 0.00 0.00 0 +ATOM 147 H 1 1 -5.675 -7.256 1.257 0.00 0.00 0 +ATOM 148 O 1 1 -3.549 -4.970 1.875 0.00 0.00 0 +ATOM 149 H 1 1 -4.253 -5.625 1.539 0.00 0.00 0 +ATOM 150 H 1 1 -2.784 -5.579 1.882 0.00 0.00 0 +ATOM 151 O 1 1 -5.414 -6.131 5.897 0.00 0.00 0 +ATOM 152 H 1 1 -5.260 -6.388 6.847 0.00 0.00 0 +ATOM 153 H 1 1 -6.275 -5.868 5.831 0.00 0.00 0 +ATOM 154 O 1 1 -3.671 -4.620 4.773 0.00 0.00 0 +ATOM 155 H 1 1 -3.997 -4.556 3.835 0.00 0.00 0 +ATOM 156 H 1 1 -4.456 -5.122 5.241 0.00 0.00 0 +ATOM 157 O 1 1 -3.261 -2.540 1.252 0.00 0.00 0 +ATOM 158 H 1 1 -3.521 -3.471 1.433 0.00 0.00 0 +ATOM 159 H 1 1 -2.440 -2.196 1.732 0.00 0.00 0 +ATOM 160 O 1 1 -5.533 -1.478 2.102 0.00 0.00 0 +ATOM 161 H 1 1 -4.700 -1.804 1.610 0.00 0.00 0 +ATOM 162 H 1 1 -5.575 -0.514 1.864 0.00 0.00 0 +ATOM 163 O 1 1 -3.300 -2.218 5.579 0.00 0.00 0 +ATOM 164 H 1 1 -3.358 -3.132 5.246 0.00 0.00 0 +ATOM 165 H 1 1 -2.368 -2.008 5.382 0.00 0.00 0 +ATOM 166 O 1 1 -5.525 -0.989 4.634 0.00 0.00 0 +ATOM 167 H 1 1 -5.570 -1.216 3.734 0.00 0.00 0 +ATOM 168 H 1 1 -4.759 -1.612 4.938 0.00 0.00 0 +ATOM 169 O 1 1 -1.780 -6.722 1.916 0.00 0.00 0 +ATOM 170 H 1 1 -1.060 -6.179 2.256 0.00 0.00 0 +ATOM 171 H 1 1 -1.367 -7.592 1.847 0.00 0.00 0 +ATOM 172 O 1 1 1.059 -5.307 2.456 0.00 0.00 0 +ATOM 173 H 1 1 0.940 -5.179 3.517 0.00 0.00 0 +ATOM 174 H 1 1 1.937 -5.777 2.255 0.00 0.00 0 +ATOM 175 O 1 1 -1.433 -6.114 5.479 0.00 0.00 0 +ATOM 176 H 1 1 -2.201 -5.732 5.051 0.00 0.00 0 +ATOM 177 H 1 1 -1.364 -6.994 5.081 0.00 0.00 0 +ATOM 178 O 1 1 0.871 -4.996 4.922 0.00 0.00 0 +ATOM 179 H 1 1 -0.017 -5.358 5.167 0.00 0.00 0 +ATOM 180 H 1 1 0.835 -4.130 5.509 0.00 0.00 0 +ATOM 181 O 1 1 1.017 -2.725 1.390 0.00 0.00 0 +ATOM 182 H 1 1 0.850 -2.756 0.562 0.00 0.00 0 +ATOM 183 H 1 1 1.242 -3.668 1.487 0.00 0.00 0 +ATOM 184 O 1 1 -1.204 -1.648 2.367 0.00 0.00 0 +ATOM 185 H 1 1 -0.362 -1.700 2.125 0.00 0.00 0 +ATOM 186 H 1 1 -1.272 -0.622 1.867 0.00 0.00 0 +ATOM 187 O 1 1 1.023 -2.477 5.985 0.00 0.00 0 +ATOM 188 H 1 1 0.293 -1.862 5.558 0.00 0.00 0 +ATOM 189 H 1 1 1.530 -1.914 5.497 0.00 0.00 0 +ATOM 190 O 1 1 -0.775 -1.111 5.022 0.00 0.00 0 +ATOM 191 H 1 1 -0.997 -1.375 4.002 0.00 0.00 0 +ATOM 192 H 1 1 -0.896 -0.240 5.280 0.00 0.00 0 +ATOM 193 O 1 1 3.213 -6.424 1.188 0.00 0.00 0 +ATOM 194 H 1 1 4.062 -5.970 1.496 0.00 0.00 0 +ATOM 195 H 1 1 3.341 -7.152 1.759 0.00 0.00 0 +ATOM 196 O 1 1 5.363 -5.226 2.082 0.00 0.00 0 +ATOM 197 H 1 1 5.579 -5.205 3.035 0.00 0.00 0 +ATOM 198 H 1 1 5.450 -4.322 1.776 0.00 0.00 0 +ATOM 199 O 1 1 3.231 -5.806 5.717 0.00 0.00 0 +ATOM 200 H 1 1 2.161 -5.580 5.514 0.00 0.00 0 +ATOM 201 H 1 1 3.163 -6.760 5.491 0.00 0.00 0 +ATOM 202 O 1 1 5.479 -4.779 4.786 0.00 0.00 0 +ATOM 203 H 1 1 4.669 -5.175 5.221 0.00 0.00 0 +ATOM 204 H 1 1 5.575 -3.836 5.051 0.00 0.00 0 +ATOM 205 O 1 1 5.360 -2.806 1.300 0.00 0.00 0 +ATOM 206 H 1 1 5.997 -2.126 1.561 0.00 0.00 0 +ATOM 207 H 1 1 4.404 -2.526 1.482 0.00 0.00 0 +ATOM 208 O 1 1 3.283 -1.801 2.245 0.00 0.00 0 +ATOM 209 H 1 1 2.476 -2.413 1.950 0.00 0.00 0 +ATOM 210 H 1 1 3.161 -1.596 3.223 0.00 0.00 0 +ATOM 211 O 1 1 5.285 -2.082 5.928 0.00 0.00 0 +ATOM 212 H 1 1 5.263 -2.337 6.836 0.00 0.00 0 +ATOM 213 H 1 1 6.155 -1.659 5.844 0.00 0.00 0 +ATOM 214 O 1 1 2.906 -0.964 4.808 0.00 0.00 0 +ATOM 215 H 1 1 3.547 -1.644 5.285 0.00 0.00 0 +ATOM 216 H 1 1 2.962 -0.127 5.280 0.00 0.00 0 +ATOM 217 O 1 1 -5.414 1.017 1.288 0.00 0.00 0 +ATOM 218 H 1 1 -5.408 1.202 0.256 0.00 0.00 0 +ATOM 219 H 1 1 -6.204 1.558 1.460 0.00 0.00 0 +ATOM 220 O 1 1 -3.138 2.260 2.191 0.00 0.00 0 +ATOM 221 H 1 1 -3.992 1.952 1.754 0.00 0.00 0 +ATOM 222 H 1 1 -2.344 1.683 2.041 0.00 0.00 0 +ATOM 223 O 1 1 -5.488 1.429 5.560 0.00 0.00 0 +ATOM 224 H 1 1 -5.566 0.638 5.004 0.00 0.00 0 +ATOM 225 H 1 1 -6.273 1.835 5.404 0.00 0.00 0 +ATOM 226 O 1 1 -2.977 2.435 5.031 0.00 0.00 0 +ATOM 227 H 1 1 -3.008 2.652 4.062 0.00 0.00 0 +ATOM 228 H 1 1 -3.641 1.844 5.108 0.00 0.00 0 +ATOM 229 O 1 1 -3.313 4.802 1.246 0.00 0.00 0 +ATOM 230 H 1 1 -3.336 4.781 0.256 0.00 0.00 0 +ATOM 231 H 1 1 -3.239 3.791 1.399 0.00 0.00 0 +ATOM 232 O 1 1 -5.486 6.293 1.981 0.00 0.00 0 +ATOM 233 H 1 1 -4.610 5.793 1.733 0.00 0.00 0 +ATOM 234 H 1 1 -5.475 6.302 2.949 0.00 0.00 0 +ATOM 235 O 1 1 -3.189 5.068 5.742 0.00 0.00 0 +ATOM 236 H 1 1 -3.029 5.068 6.585 0.00 0.00 0 +ATOM 237 H 1 1 -3.116 3.984 5.517 0.00 0.00 0 +ATOM 238 O 1 1 -5.250 6.244 4.706 0.00 0.00 0 +ATOM 239 H 1 1 -5.286 7.147 4.987 0.00 0.00 0 +ATOM 240 H 1 1 -4.458 5.771 4.706 0.00 0.00 0 +ATOM 241 O 1 1 -1.137 0.764 1.440 0.00 0.00 0 +ATOM 242 H 1 1 -1.438 1.081 0.446 0.00 0.00 0 +ATOM 243 H 1 1 -0.255 0.979 1.509 0.00 0.00 0 +ATOM 244 O 1 1 1.020 2.074 2.131 0.00 0.00 0 +ATOM 245 H 1 1 1.232 2.324 3.062 0.00 0.00 0 +ATOM 246 H 1 1 1.799 1.637 1.925 0.00 0.00 0 +ATOM 247 O 1 1 -0.695 1.329 5.867 0.00 0.00 0 +ATOM 248 H 1 1 -1.552 1.918 5.633 0.00 0.00 0 +ATOM 249 H 1 1 0.014 1.806 5.382 0.00 0.00 0 +ATOM 250 O 1 1 1.454 2.786 4.558 0.00 0.00 0 +ATOM 251 H 1 1 1.498 3.669 5.019 0.00 0.00 0 +ATOM 252 H 1 1 2.340 2.404 4.919 0.00 0.00 0 +ATOM 253 O 1 1 1.114 4.644 1.173 0.00 0.00 0 +ATOM 254 H 1 1 0.912 3.721 1.374 0.00 0.00 0 +ATOM 255 H 1 1 0.403 5.162 1.544 0.00 0.00 0 +ATOM 256 O 1 1 -0.961 5.805 2.220 0.00 0.00 0 +ATOM 257 H 1 1 -1.881 5.607 1.920 0.00 0.00 0 +ATOM 258 H 1 1 -0.847 6.120 3.171 0.00 0.00 0 +ATOM 259 O 1 1 1.464 4.941 6.008 0.00 0.00 0 +ATOM 260 H 1 1 1.584 4.906 6.980 0.00 0.00 0 +ATOM 261 H 1 1 2.111 5.519 6.028 0.00 0.00 0 +ATOM 262 O 1 1 -0.920 6.198 4.871 0.00 0.00 0 +ATOM 263 H 1 1 -1.809 5.999 5.385 0.00 0.00 0 +ATOM 264 H 1 1 -0.285 5.805 5.473 0.00 0.00 0 +ATOM 265 O 1 1 3.211 0.770 1.367 0.00 0.00 0 +ATOM 266 H 1 1 3.327 0.697 0.389 0.00 0.00 0 +ATOM 267 H 1 1 3.527 -0.015 1.676 0.00 0.00 0 +ATOM 268 O 1 1 5.374 2.409 1.881 0.00 0.00 0 +ATOM 269 H 1 1 4.460 2.092 1.632 0.00 0.00 0 +ATOM 270 H 1 1 5.350 3.346 1.514 0.00 0.00 0 +ATOM 271 O 1 1 3.172 1.644 6.063 0.00 0.00 0 +ATOM 272 H 1 1 3.362 1.387 7.061 0.00 0.00 0 +ATOM 273 H 1 1 3.995 1.834 5.588 0.00 0.00 0 +ATOM 274 O 1 1 5.291 2.417 4.629 0.00 0.00 0 +ATOM 275 H 1 1 5.530 2.249 3.639 0.00 0.00 0 +ATOM 276 H 1 1 5.610 3.319 4.850 0.00 0.00 0 +ATOM 277 O 1 1 5.295 5.006 1.432 0.00 0.00 0 +ATOM 278 H 1 1 5.364 5.150 0.474 0.00 0.00 0 +ATOM 279 H 1 1 6.020 5.633 1.510 0.00 0.00 0 +ATOM 280 O 1 1 3.192 6.250 2.517 0.00 0.00 0 +ATOM 281 H 1 1 2.386 5.804 2.278 0.00 0.00 0 +ATOM 282 H 1 1 4.217 5.696 2.134 0.00 0.00 0 +ATOM 283 O 1 1 5.745 4.711 5.725 0.00 0.00 0 +ATOM 284 H 1 1 5.913 4.706 6.736 0.00 0.00 0 +ATOM 285 H 1 1 6.528 5.121 5.334 0.00 0.00 0 +ATOM 286 O 1 1 3.525 6.641 5.237 0.00 0.00 0 +ATOM 287 H 1 1 3.267 6.470 4.311 0.00 0.00 0 +ATOM 288 H 1 1 4.288 6.136 5.561 0.00 0.00 0 +END +TITLE Step: 90 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 12.926 14.840 14.092 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.285 -5.899 -5.332 0.00 0.00 0 +ATOM 2 H 1 1 -4.566 -5.199 -5.335 0.00 0.00 0 +ATOM 3 H 1 1 -6.124 -5.539 -5.030 0.00 0.00 0 +ATOM 4 O 1 1 -3.226 -4.622 -4.663 0.00 0.00 0 +ATOM 5 H 1 1 -2.809 -4.571 -3.790 0.00 0.00 0 +ATOM 6 H 1 1 -3.180 -3.639 -4.920 0.00 0.00 0 +ATOM 7 O 1 1 -5.145 -5.602 -1.704 0.00 0.00 0 +ATOM 8 H 1 1 -6.090 -5.445 -1.961 0.00 0.00 0 +ATOM 9 H 1 1 -5.372 -5.459 -0.720 0.00 0.00 0 +ATOM 10 O 1 1 -2.659 -4.867 -2.085 0.00 0.00 0 +ATOM 11 H 1 1 -3.587 -5.223 -1.958 0.00 0.00 0 +ATOM 12 H 1 1 -2.811 -3.882 -1.762 0.00 0.00 0 +ATOM 13 O 1 1 -3.094 -2.387 -5.772 0.00 0.00 0 +ATOM 14 H 1 1 -2.222 -1.971 -5.415 0.00 0.00 0 +ATOM 15 H 1 1 -3.143 -2.225 -6.716 0.00 0.00 0 +ATOM 16 O 1 1 -5.563 -1.783 -4.681 0.00 0.00 0 +ATOM 17 H 1 1 -4.673 -1.951 -5.073 0.00 0.00 0 +ATOM 18 H 1 1 -5.444 -1.535 -3.814 0.00 0.00 0 +ATOM 19 O 1 1 -2.883 -2.509 -1.441 0.00 0.00 0 +ATOM 20 H 1 1 -2.035 -1.987 -1.744 0.00 0.00 0 +ATOM 21 H 1 1 -2.920 -2.461 -0.459 0.00 0.00 0 +ATOM 22 O 1 1 -5.165 -1.353 -2.199 0.00 0.00 0 +ATOM 23 H 1 1 -4.413 -1.931 -1.872 0.00 0.00 0 +ATOM 24 H 1 1 -5.958 -1.742 -1.744 0.00 0.00 0 +ATOM 25 O 1 1 -1.299 -6.014 -5.792 0.00 0.00 0 +ATOM 26 H 1 1 -2.106 -5.520 -5.431 0.00 0.00 0 +ATOM 27 H 1 1 -1.258 -5.857 -6.708 0.00 0.00 0 +ATOM 28 O 1 1 1.047 -5.082 -5.050 0.00 0.00 0 +ATOM 29 H 1 1 0.208 -5.575 -5.313 0.00 0.00 0 +ATOM 30 H 1 1 0.901 -5.073 -4.056 0.00 0.00 0 +ATOM 31 O 1 1 -0.827 -6.442 -1.097 0.00 0.00 0 +ATOM 32 H 1 1 -1.574 -5.982 -1.590 0.00 0.00 0 +ATOM 33 H 1 1 -1.257 -6.290 -0.150 0.00 0.00 0 +ATOM 34 O 1 1 0.713 -4.884 -2.484 0.00 0.00 0 +ATOM 35 H 1 1 0.132 -5.527 -1.879 0.00 0.00 0 +ATOM 36 H 1 1 1.613 -5.173 -2.050 0.00 0.00 0 +ATOM 37 O 1 1 1.388 -2.399 -5.721 0.00 0.00 0 +ATOM 38 H 1 1 1.343 -3.394 -5.601 0.00 0.00 0 +ATOM 39 H 1 1 1.200 -2.240 -6.713 0.00 0.00 0 +ATOM 40 O 1 1 -0.840 -1.251 -4.945 0.00 0.00 0 +ATOM 41 H 1 1 0.061 -1.669 -5.148 0.00 0.00 0 +ATOM 42 H 1 1 -0.990 -1.331 -3.966 0.00 0.00 0 +ATOM 43 O 1 1 0.928 -2.621 -1.245 0.00 0.00 0 +ATOM 44 H 1 1 1.007 -3.271 -1.999 0.00 0.00 0 +ATOM 45 H 1 1 1.820 -2.250 -1.394 0.00 0.00 0 +ATOM 46 O 1 1 -1.010 -0.994 -2.218 0.00 0.00 0 +ATOM 47 H 1 1 -0.182 -1.486 -1.815 0.00 0.00 0 +ATOM 48 H 1 1 -0.869 -0.096 -1.833 0.00 0.00 0 +ATOM 49 O 1 1 3.112 -6.439 -5.857 0.00 0.00 0 +ATOM 50 H 1 1 2.393 -5.829 -5.543 0.00 0.00 0 +ATOM 51 H 1 1 3.106 -6.191 -6.853 0.00 0.00 0 +ATOM 52 O 1 1 5.214 -5.278 -4.906 0.00 0.00 0 +ATOM 53 H 1 1 4.500 -5.794 -5.306 0.00 0.00 0 +ATOM 54 H 1 1 5.157 -4.383 -5.361 0.00 0.00 0 +ATOM 55 O 1 1 2.991 -5.881 -1.324 0.00 0.00 0 +ATOM 56 H 1 1 3.243 -6.826 -1.526 0.00 0.00 0 +ATOM 57 H 1 1 2.900 -6.047 -0.334 0.00 0.00 0 +ATOM 58 O 1 1 5.270 -5.017 -2.253 0.00 0.00 0 +ATOM 59 H 1 1 5.311 -5.284 -3.164 0.00 0.00 0 +ATOM 60 H 1 1 4.370 -5.298 -2.033 0.00 0.00 0 +ATOM 61 O 1 1 5.321 -2.678 -5.621 0.00 0.00 0 +ATOM 62 H 1 1 6.193 -2.294 -5.292 0.00 0.00 0 +ATOM 63 H 1 1 4.668 -2.142 -5.028 0.00 0.00 0 +ATOM 64 O 1 1 3.594 -1.179 -4.609 0.00 0.00 0 +ATOM 65 H 1 1 2.756 -1.444 -5.146 0.00 0.00 0 +ATOM 66 H 1 1 3.445 -0.959 -3.635 0.00 0.00 0 +ATOM 67 O 1 1 5.467 -2.498 -1.332 0.00 0.00 0 +ATOM 68 H 1 1 5.387 -3.392 -1.810 0.00 0.00 0 +ATOM 69 H 1 1 5.242 -2.889 -0.457 0.00 0.00 0 +ATOM 70 O 1 1 3.205 -1.396 -2.024 0.00 0.00 0 +ATOM 71 H 1 1 4.042 -1.821 -1.844 0.00 0.00 0 +ATOM 72 H 1 1 3.119 -0.532 -1.520 0.00 0.00 0 +ATOM 73 O 1 1 -5.565 1.233 -5.821 0.00 0.00 0 +ATOM 74 H 1 1 -5.388 0.316 -5.726 0.00 0.00 0 +ATOM 75 H 1 1 -5.725 1.378 -6.756 0.00 0.00 0 +ATOM 76 O 1 1 -3.547 2.512 -4.828 0.00 0.00 0 +ATOM 77 H 1 1 -4.211 2.069 -5.345 0.00 0.00 0 +ATOM 78 H 1 1 -2.683 2.109 -5.271 0.00 0.00 0 +ATOM 79 O 1 1 -5.347 1.202 -1.499 0.00 0.00 0 +ATOM 80 H 1 1 -5.452 0.280 -1.885 0.00 0.00 0 +ATOM 81 H 1 1 -6.049 1.747 -1.885 0.00 0.00 0 +ATOM 82 O 1 1 -3.228 2.420 -2.366 0.00 0.00 0 +ATOM 83 H 1 1 -3.280 2.432 -3.360 0.00 0.00 0 +ATOM 84 H 1 1 -3.870 1.712 -2.052 0.00 0.00 0 +ATOM 85 O 1 1 -3.324 5.092 -5.450 0.00 0.00 0 +ATOM 86 H 1 1 -3.356 4.136 -5.300 0.00 0.00 0 +ATOM 87 H 1 1 -4.116 5.491 -5.222 0.00 0.00 0 +ATOM 88 O 1 1 -5.487 6.574 -4.483 0.00 0.00 0 +ATOM 89 H 1 1 -5.358 7.418 -4.920 0.00 0.00 0 +ATOM 90 H 1 1 -5.478 7.011 -3.668 0.00 0.00 0 +ATOM 91 O 1 1 -3.217 4.777 -1.419 0.00 0.00 0 +ATOM 92 H 1 1 -3.161 3.805 -1.808 0.00 0.00 0 +ATOM 93 H 1 1 -2.405 5.242 -1.657 0.00 0.00 0 +ATOM 94 O 1 1 -5.198 6.516 -1.849 0.00 0.00 0 +ATOM 95 H 1 1 -4.906 7.407 -1.633 0.00 0.00 0 +ATOM 96 H 1 1 -4.514 5.804 -1.675 0.00 0.00 0 +ATOM 97 O 1 1 -1.404 1.151 -5.867 0.00 0.00 0 +ATOM 98 H 1 1 -1.255 0.151 -5.645 0.00 0.00 0 +ATOM 99 H 1 1 -1.017 1.105 -6.832 0.00 0.00 0 +ATOM 100 O 1 1 0.947 2.058 -5.052 0.00 0.00 0 +ATOM 101 H 1 1 0.066 1.749 -5.131 0.00 0.00 0 +ATOM 102 H 1 1 1.046 2.969 -5.349 0.00 0.00 0 +ATOM 103 O 1 1 -1.103 1.461 -1.168 0.00 0.00 0 +ATOM 104 H 1 1 -1.903 1.780 -1.638 0.00 0.00 0 +ATOM 105 H 1 1 -0.340 2.028 -1.419 0.00 0.00 0 +ATOM 106 O 1 1 1.095 2.546 -2.384 0.00 0.00 0 +ATOM 107 H 1 1 1.207 2.287 -3.340 0.00 0.00 0 +ATOM 108 H 1 1 1.083 3.589 -2.278 0.00 0.00 0 +ATOM 109 O 1 1 1.189 4.693 -5.630 0.00 0.00 0 +ATOM 110 H 1 1 0.476 5.297 -5.258 0.00 0.00 0 +ATOM 111 H 1 1 2.032 5.008 -5.246 0.00 0.00 0 +ATOM 112 O 1 1 -1.017 6.301 -5.140 0.00 0.00 0 +ATOM 113 H 1 1 -1.184 7.297 -5.379 0.00 0.00 0 +ATOM 114 H 1 1 -1.876 5.808 -5.309 0.00 0.00 0 +ATOM 115 O 1 1 1.110 5.208 -1.435 0.00 0.00 0 +ATOM 116 H 1 1 0.137 5.345 -1.630 0.00 0.00 0 +ATOM 117 H 1 1 1.152 5.130 -0.456 0.00 0.00 0 +ATOM 118 O 1 1 -1.230 6.164 -2.096 0.00 0.00 0 +ATOM 119 H 1 1 -0.931 6.961 -1.767 0.00 0.00 0 +ATOM 120 H 1 1 -1.366 6.296 -3.041 0.00 0.00 0 +ATOM 121 O 1 1 3.332 1.228 -5.476 0.00 0.00 0 +ATOM 122 H 1 1 3.507 0.288 -5.245 0.00 0.00 0 +ATOM 123 H 1 1 2.440 1.477 -5.424 0.00 0.00 0 +ATOM 124 O 1 1 5.511 2.735 -4.591 0.00 0.00 0 +ATOM 125 H 1 1 6.255 2.232 -4.964 0.00 0.00 0 +ATOM 126 H 1 1 4.702 2.183 -4.808 0.00 0.00 0 +ATOM 127 O 1 1 3.475 1.182 -1.157 0.00 0.00 0 +ATOM 128 H 1 1 2.813 1.728 -1.459 0.00 0.00 0 +ATOM 129 H 1 1 4.235 1.730 -1.468 0.00 0.00 0 +ATOM 130 O 1 1 5.546 2.723 -2.039 0.00 0.00 0 +ATOM 131 H 1 1 5.574 2.998 -2.969 0.00 0.00 0 +ATOM 132 H 1 1 5.601 3.664 -1.677 0.00 0.00 0 +ATOM 133 O 1 1 5.700 5.117 -5.794 0.00 0.00 0 +ATOM 134 H 1 1 6.371 5.564 -5.259 0.00 0.00 0 +ATOM 135 H 1 1 5.478 4.487 -5.094 0.00 0.00 0 +ATOM 136 O 1 1 3.271 6.085 -4.935 0.00 0.00 0 +ATOM 137 H 1 1 3.128 7.048 -5.361 0.00 0.00 0 +ATOM 138 H 1 1 4.084 5.645 -5.228 0.00 0.00 0 +ATOM 139 O 1 1 5.383 5.553 -1.001 0.00 0.00 0 +ATOM 140 H 1 1 6.096 6.121 -1.404 0.00 0.00 0 +ATOM 141 H 1 1 4.535 6.057 -1.384 0.00 0.00 0 +ATOM 142 O 1 1 3.409 6.671 -2.233 0.00 0.00 0 +ATOM 143 H 1 1 2.548 6.185 -2.008 0.00 0.00 0 +ATOM 144 H 1 1 3.352 6.628 -3.232 0.00 0.00 0 +ATOM 145 O 1 1 -5.586 -6.240 0.852 0.00 0.00 0 +ATOM 146 H 1 1 -6.454 -5.908 1.304 0.00 0.00 0 +ATOM 147 H 1 1 -5.563 -7.239 1.224 0.00 0.00 0 +ATOM 148 O 1 1 -3.520 -4.912 1.856 0.00 0.00 0 +ATOM 149 H 1 1 -4.190 -5.550 1.565 0.00 0.00 0 +ATOM 150 H 1 1 -2.852 -5.545 1.941 0.00 0.00 0 +ATOM 151 O 1 1 -5.381 -6.091 5.849 0.00 0.00 0 +ATOM 152 H 1 1 -5.248 -6.396 6.786 0.00 0.00 0 +ATOM 153 H 1 1 -6.370 -5.891 5.791 0.00 0.00 0 +ATOM 154 O 1 1 -3.627 -4.576 4.735 0.00 0.00 0 +ATOM 155 H 1 1 -3.890 -4.447 3.844 0.00 0.00 0 +ATOM 156 H 1 1 -4.428 -5.020 5.178 0.00 0.00 0 +ATOM 157 O 1 1 -3.242 -2.525 1.254 0.00 0.00 0 +ATOM 158 H 1 1 -3.461 -3.399 1.454 0.00 0.00 0 +ATOM 159 H 1 1 -2.405 -2.206 1.662 0.00 0.00 0 +ATOM 160 O 1 1 -5.478 -1.453 2.064 0.00 0.00 0 +ATOM 161 H 1 1 -4.630 -1.774 1.621 0.00 0.00 0 +ATOM 162 H 1 1 -5.446 -0.450 1.876 0.00 0.00 0 +ATOM 163 O 1 1 -3.280 -2.209 5.532 0.00 0.00 0 +ATOM 164 H 1 1 -3.407 -3.111 5.124 0.00 0.00 0 +ATOM 165 H 1 1 -2.363 -1.912 5.342 0.00 0.00 0 +ATOM 166 O 1 1 -5.488 -0.988 4.597 0.00 0.00 0 +ATOM 167 H 1 1 -5.469 -1.268 3.676 0.00 0.00 0 +ATOM 168 H 1 1 -4.772 -1.533 4.895 0.00 0.00 0 +ATOM 169 O 1 1 -1.751 -6.658 1.921 0.00 0.00 0 +ATOM 170 H 1 1 -1.048 -6.088 2.239 0.00 0.00 0 +ATOM 171 H 1 1 -1.343 -7.509 1.844 0.00 0.00 0 +ATOM 172 O 1 1 1.054 -5.251 2.429 0.00 0.00 0 +ATOM 173 H 1 1 0.959 -5.139 3.483 0.00 0.00 0 +ATOM 174 H 1 1 1.840 -5.695 2.204 0.00 0.00 0 +ATOM 175 O 1 1 -1.414 -6.063 5.451 0.00 0.00 0 +ATOM 176 H 1 1 -2.185 -5.615 4.997 0.00 0.00 0 +ATOM 177 H 1 1 -1.300 -6.947 4.952 0.00 0.00 0 +ATOM 178 O 1 1 0.886 -4.966 4.890 0.00 0.00 0 +ATOM 179 H 1 1 -0.045 -5.232 5.153 0.00 0.00 0 +ATOM 180 H 1 1 0.804 -4.086 5.366 0.00 0.00 0 +ATOM 181 O 1 1 1.008 -2.706 1.384 0.00 0.00 0 +ATOM 182 H 1 1 0.855 -2.794 0.421 0.00 0.00 0 +ATOM 183 H 1 1 1.141 -3.625 1.463 0.00 0.00 0 +ATOM 184 O 1 1 -1.179 -1.638 2.354 0.00 0.00 0 +ATOM 185 H 1 1 -0.222 -1.649 2.150 0.00 0.00 0 +ATOM 186 H 1 1 -1.290 -0.592 1.891 0.00 0.00 0 +ATOM 187 O 1 1 0.983 -2.456 5.940 0.00 0.00 0 +ATOM 188 H 1 1 0.240 -1.857 5.530 0.00 0.00 0 +ATOM 189 H 1 1 1.638 -1.877 5.393 0.00 0.00 0 +ATOM 190 O 1 1 -0.746 -1.096 4.969 0.00 0.00 0 +ATOM 191 H 1 1 -1.054 -1.369 4.099 0.00 0.00 0 +ATOM 192 H 1 1 -0.965 -0.257 5.304 0.00 0.00 0 +ATOM 193 O 1 1 3.192 -6.354 1.183 0.00 0.00 0 +ATOM 194 H 1 1 4.012 -5.870 1.502 0.00 0.00 0 +ATOM 195 H 1 1 3.396 -7.098 1.819 0.00 0.00 0 +ATOM 196 O 1 1 5.306 -5.191 2.062 0.00 0.00 0 +ATOM 197 H 1 1 5.553 -5.206 2.998 0.00 0.00 0 +ATOM 198 H 1 1 5.461 -4.221 1.849 0.00 0.00 0 +ATOM 199 O 1 1 3.203 -5.756 5.677 0.00 0.00 0 +ATOM 200 H 1 1 2.233 -5.475 5.379 0.00 0.00 0 +ATOM 201 H 1 1 3.223 -6.775 5.385 0.00 0.00 0 +ATOM 202 O 1 1 5.422 -4.742 4.748 0.00 0.00 0 +ATOM 203 H 1 1 4.547 -5.084 5.114 0.00 0.00 0 +ATOM 204 H 1 1 5.484 -3.897 5.075 0.00 0.00 0 +ATOM 205 O 1 1 5.319 -2.785 1.285 0.00 0.00 0 +ATOM 206 H 1 1 5.902 -2.060 1.606 0.00 0.00 0 +ATOM 207 H 1 1 4.404 -2.409 1.483 0.00 0.00 0 +ATOM 208 O 1 1 3.262 -1.778 2.217 0.00 0.00 0 +ATOM 209 H 1 1 2.437 -2.257 1.991 0.00 0.00 0 +ATOM 210 H 1 1 3.059 -1.643 3.184 0.00 0.00 0 +ATOM 211 O 1 1 5.249 -2.056 5.878 0.00 0.00 0 +ATOM 212 H 1 1 5.199 -2.271 6.843 0.00 0.00 0 +ATOM 213 H 1 1 6.129 -1.608 5.819 0.00 0.00 0 +ATOM 214 O 1 1 2.871 -0.963 4.793 0.00 0.00 0 +ATOM 215 H 1 1 3.503 -1.595 5.183 0.00 0.00 0 +ATOM 216 H 1 1 2.938 -0.131 5.305 0.00 0.00 0 +ATOM 217 O 1 1 -5.360 1.011 1.272 0.00 0.00 0 +ATOM 218 H 1 1 -5.301 1.151 0.297 0.00 0.00 0 +ATOM 219 H 1 1 -6.165 1.505 1.468 0.00 0.00 0 +ATOM 220 O 1 1 -3.125 2.242 2.169 0.00 0.00 0 +ATOM 221 H 1 1 -3.912 1.929 1.704 0.00 0.00 0 +ATOM 222 H 1 1 -2.333 1.637 2.076 0.00 0.00 0 +ATOM 223 O 1 1 -5.430 1.420 5.512 0.00 0.00 0 +ATOM 224 H 1 1 -5.527 0.593 4.941 0.00 0.00 0 +ATOM 225 H 1 1 -6.389 1.758 5.409 0.00 0.00 0 +ATOM 226 O 1 1 -2.973 2.427 4.985 0.00 0.00 0 +ATOM 227 H 1 1 -3.023 2.609 4.003 0.00 0.00 0 +ATOM 228 H 1 1 -3.714 1.760 5.060 0.00 0.00 0 +ATOM 229 O 1 1 -3.303 4.754 1.256 0.00 0.00 0 +ATOM 230 H 1 1 -3.280 4.724 0.275 0.00 0.00 0 +ATOM 231 H 1 1 -3.204 3.793 1.393 0.00 0.00 0 +ATOM 232 O 1 1 -5.441 6.233 1.970 0.00 0.00 0 +ATOM 233 H 1 1 -4.599 5.723 1.781 0.00 0.00 0 +ATOM 234 H 1 1 -5.373 6.221 2.954 0.00 0.00 0 +ATOM 235 O 1 1 -3.157 5.008 5.687 0.00 0.00 0 +ATOM 236 H 1 1 -3.093 4.993 6.756 0.00 0.00 0 +ATOM 237 H 1 1 -3.133 4.056 5.548 0.00 0.00 0 +ATOM 238 O 1 1 -5.208 6.205 4.666 0.00 0.00 0 +ATOM 239 H 1 1 -5.172 7.113 4.977 0.00 0.00 0 +ATOM 240 H 1 1 -4.375 5.725 4.730 0.00 0.00 0 +ATOM 241 O 1 1 -1.147 0.751 1.419 0.00 0.00 0 +ATOM 242 H 1 1 -1.384 1.048 0.436 0.00 0.00 0 +ATOM 243 H 1 1 -0.194 1.067 1.534 0.00 0.00 0 +ATOM 244 O 1 1 0.988 2.055 2.114 0.00 0.00 0 +ATOM 245 H 1 1 1.228 2.313 3.086 0.00 0.00 0 +ATOM 246 H 1 1 1.870 1.589 1.934 0.00 0.00 0 +ATOM 247 O 1 1 -0.693 1.320 5.821 0.00 0.00 0 +ATOM 248 H 1 1 -1.472 1.884 5.560 0.00 0.00 0 +ATOM 249 H 1 1 0.015 1.722 5.277 0.00 0.00 0 +ATOM 250 O 1 1 1.459 2.751 4.523 0.00 0.00 0 +ATOM 251 H 1 1 1.435 3.585 5.037 0.00 0.00 0 +ATOM 252 H 1 1 2.315 2.400 4.887 0.00 0.00 0 +ATOM 253 O 1 1 1.115 4.615 1.145 0.00 0.00 0 +ATOM 254 H 1 1 0.941 3.697 1.413 0.00 0.00 0 +ATOM 255 H 1 1 0.363 5.023 1.522 0.00 0.00 0 +ATOM 256 O 1 1 -0.952 5.756 2.212 0.00 0.00 0 +ATOM 257 H 1 1 -1.823 5.518 1.885 0.00 0.00 0 +ATOM 258 H 1 1 -0.875 6.056 3.173 0.00 0.00 0 +ATOM 259 O 1 1 1.451 4.901 5.966 0.00 0.00 0 +ATOM 260 H 1 1 1.453 4.913 6.884 0.00 0.00 0 +ATOM 261 H 1 1 2.242 5.550 5.937 0.00 0.00 0 +ATOM 262 O 1 1 -0.918 6.137 4.843 0.00 0.00 0 +ATOM 263 H 1 1 -1.758 5.973 5.213 0.00 0.00 0 +ATOM 264 H 1 1 -0.353 5.683 5.476 0.00 0.00 0 +ATOM 265 O 1 1 3.183 0.778 1.346 0.00 0.00 0 +ATOM 266 H 1 1 3.268 0.733 0.397 0.00 0.00 0 +ATOM 267 H 1 1 3.515 -0.134 1.706 0.00 0.00 0 +ATOM 268 O 1 1 5.324 2.397 1.858 0.00 0.00 0 +ATOM 269 H 1 1 4.457 2.100 1.626 0.00 0.00 0 +ATOM 270 H 1 1 5.265 3.319 1.572 0.00 0.00 0 +ATOM 271 O 1 1 3.133 1.632 6.011 0.00 0.00 0 +ATOM 272 H 1 1 3.302 1.416 7.001 0.00 0.00 0 +ATOM 273 H 1 1 4.016 1.873 5.580 0.00 0.00 0 +ATOM 274 O 1 1 5.256 2.407 4.603 0.00 0.00 0 +ATOM 275 H 1 1 5.469 2.283 3.640 0.00 0.00 0 +ATOM 276 H 1 1 5.489 3.377 4.811 0.00 0.00 0 +ATOM 277 O 1 1 5.235 4.964 1.411 0.00 0.00 0 +ATOM 278 H 1 1 5.257 5.045 0.486 0.00 0.00 0 +ATOM 279 H 1 1 6.014 5.586 1.503 0.00 0.00 0 +ATOM 280 O 1 1 3.166 6.193 2.486 0.00 0.00 0 +ATOM 281 H 1 1 2.402 5.708 2.207 0.00 0.00 0 +ATOM 282 H 1 1 4.045 5.578 2.090 0.00 0.00 0 +ATOM 283 O 1 1 5.694 4.672 5.666 0.00 0.00 0 +ATOM 284 H 1 1 5.842 4.689 6.642 0.00 0.00 0 +ATOM 285 H 1 1 6.465 5.074 5.296 0.00 0.00 0 +ATOM 286 O 1 1 3.490 6.578 5.178 0.00 0.00 0 +ATOM 287 H 1 1 3.220 6.442 4.239 0.00 0.00 0 +ATOM 288 H 1 1 4.222 6.077 5.487 0.00 0.00 0 +END +TITLE Step: 100 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 12.832 14.715 13.981 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.245 -5.857 -5.300 0.00 0.00 0 +ATOM 2 H 1 1 -4.492 -5.178 -5.207 0.00 0.00 0 +ATOM 3 H 1 1 -6.099 -5.479 -4.962 0.00 0.00 0 +ATOM 4 O 1 1 -3.188 -4.582 -4.638 0.00 0.00 0 +ATOM 5 H 1 1 -2.779 -4.593 -3.685 0.00 0.00 0 +ATOM 6 H 1 1 -3.125 -3.578 -4.849 0.00 0.00 0 +ATOM 7 O 1 1 -5.097 -5.565 -1.672 0.00 0.00 0 +ATOM 8 H 1 1 -6.248 -5.360 -1.945 0.00 0.00 0 +ATOM 9 H 1 1 -5.272 -5.523 -0.779 0.00 0.00 0 +ATOM 10 O 1 1 -2.638 -4.836 -2.069 0.00 0.00 0 +ATOM 11 H 1 1 -3.632 -5.095 -2.045 0.00 0.00 0 +ATOM 12 H 1 1 -2.812 -3.879 -1.741 0.00 0.00 0 +ATOM 13 O 1 1 -3.072 -2.359 -5.713 0.00 0.00 0 +ATOM 14 H 1 1 -2.239 -1.848 -5.370 0.00 0.00 0 +ATOM 15 H 1 1 -3.129 -2.199 -6.669 0.00 0.00 0 +ATOM 16 O 1 1 -5.522 -1.769 -4.662 0.00 0.00 0 +ATOM 17 H 1 1 -4.520 -1.919 -5.076 0.00 0.00 0 +ATOM 18 H 1 1 -5.274 -1.356 -3.645 0.00 0.00 0 +ATOM 19 O 1 1 -2.887 -2.492 -1.435 0.00 0.00 0 +ATOM 20 H 1 1 -2.082 -1.977 -1.665 0.00 0.00 0 +ATOM 21 H 1 1 -2.867 -2.478 -0.430 0.00 0.00 0 +ATOM 22 O 1 1 -5.142 -1.349 -2.186 0.00 0.00 0 +ATOM 23 H 1 1 -4.355 -1.911 -1.834 0.00 0.00 0 +ATOM 24 H 1 1 -5.864 -1.706 -1.651 0.00 0.00 0 +ATOM 25 O 1 1 -1.288 -5.962 -5.729 0.00 0.00 0 +ATOM 26 H 1 1 -2.123 -5.444 -5.387 0.00 0.00 0 +ATOM 27 H 1 1 -1.325 -5.838 -6.704 0.00 0.00 0 +ATOM 28 O 1 1 1.038 -5.041 -5.014 0.00 0.00 0 +ATOM 29 H 1 1 0.214 -5.488 -5.181 0.00 0.00 0 +ATOM 30 H 1 1 0.837 -5.001 -4.056 0.00 0.00 0 +ATOM 31 O 1 1 -0.821 -6.375 -1.099 0.00 0.00 0 +ATOM 32 H 1 1 -1.512 -5.875 -1.592 0.00 0.00 0 +ATOM 33 H 1 1 -1.244 -6.207 -0.227 0.00 0.00 0 +ATOM 34 O 1 1 0.714 -4.863 -2.456 0.00 0.00 0 +ATOM 35 H 1 1 0.139 -5.361 -1.897 0.00 0.00 0 +ATOM 36 H 1 1 1.560 -5.161 -2.048 0.00 0.00 0 +ATOM 37 O 1 1 1.371 -2.362 -5.668 0.00 0.00 0 +ATOM 38 H 1 1 1.289 -3.355 -5.535 0.00 0.00 0 +ATOM 39 H 1 1 1.310 -2.372 -6.694 0.00 0.00 0 +ATOM 40 O 1 1 -0.844 -1.243 -4.922 0.00 0.00 0 +ATOM 41 H 1 1 0.033 -1.606 -5.098 0.00 0.00 0 +ATOM 42 H 1 1 -1.011 -1.295 -3.953 0.00 0.00 0 +ATOM 43 O 1 1 0.938 -2.612 -1.257 0.00 0.00 0 +ATOM 44 H 1 1 0.903 -3.294 -1.902 0.00 0.00 0 +ATOM 45 H 1 1 1.868 -2.273 -1.299 0.00 0.00 0 +ATOM 46 O 1 1 -0.990 -0.983 -2.208 0.00 0.00 0 +ATOM 47 H 1 1 -0.113 -1.600 -1.707 0.00 0.00 0 +ATOM 48 H 1 1 -0.948 -0.137 -1.794 0.00 0.00 0 +ATOM 49 O 1 1 3.092 -6.379 -5.806 0.00 0.00 0 +ATOM 50 H 1 1 2.280 -5.776 -5.514 0.00 0.00 0 +ATOM 51 H 1 1 3.061 -6.138 -6.709 0.00 0.00 0 +ATOM 52 O 1 1 5.190 -5.201 -4.864 0.00 0.00 0 +ATOM 53 H 1 1 4.403 -5.879 -5.368 0.00 0.00 0 +ATOM 54 H 1 1 5.067 -4.365 -5.274 0.00 0.00 0 +ATOM 55 O 1 1 2.974 -5.842 -1.326 0.00 0.00 0 +ATOM 56 H 1 1 3.249 -6.806 -1.589 0.00 0.00 0 +ATOM 57 H 1 1 2.859 -6.024 -0.389 0.00 0.00 0 +ATOM 58 O 1 1 5.248 -4.980 -2.236 0.00 0.00 0 +ATOM 59 H 1 1 5.214 -5.219 -3.150 0.00 0.00 0 +ATOM 60 H 1 1 4.300 -5.261 -1.995 0.00 0.00 0 +ATOM 61 O 1 1 5.284 -2.662 -5.589 0.00 0.00 0 +ATOM 62 H 1 1 6.046 -2.241 -5.245 0.00 0.00 0 +ATOM 63 H 1 1 4.602 -2.113 -5.022 0.00 0.00 0 +ATOM 64 O 1 1 3.574 -1.175 -4.610 0.00 0.00 0 +ATOM 65 H 1 1 2.814 -1.382 -5.011 0.00 0.00 0 +ATOM 66 H 1 1 3.394 -1.027 -3.629 0.00 0.00 0 +ATOM 67 O 1 1 5.434 -2.482 -1.312 0.00 0.00 0 +ATOM 68 H 1 1 5.322 -3.381 -1.865 0.00 0.00 0 +ATOM 69 H 1 1 5.254 -2.880 -0.427 0.00 0.00 0 +ATOM 70 O 1 1 3.180 -1.380 -1.992 0.00 0.00 0 +ATOM 71 H 1 1 4.034 -1.694 -1.883 0.00 0.00 0 +ATOM 72 H 1 1 3.253 -0.562 -1.353 0.00 0.00 0 +ATOM 73 O 1 1 -5.543 1.229 -5.788 0.00 0.00 0 +ATOM 74 H 1 1 -5.320 0.312 -5.693 0.00 0.00 0 +ATOM 75 H 1 1 -5.663 1.343 -6.748 0.00 0.00 0 +ATOM 76 O 1 1 -3.514 2.500 -4.792 0.00 0.00 0 +ATOM 77 H 1 1 -4.215 2.018 -5.245 0.00 0.00 0 +ATOM 78 H 1 1 -2.720 2.147 -5.235 0.00 0.00 0 +ATOM 79 O 1 1 -5.300 1.199 -1.488 0.00 0.00 0 +ATOM 80 H 1 1 -5.403 0.325 -1.887 0.00 0.00 0 +ATOM 81 H 1 1 -6.072 1.715 -1.855 0.00 0.00 0 +ATOM 82 O 1 1 -3.191 2.401 -2.320 0.00 0.00 0 +ATOM 83 H 1 1 -3.421 2.366 -3.345 0.00 0.00 0 +ATOM 84 H 1 1 -3.860 1.763 -2.078 0.00 0.00 0 +ATOM 85 O 1 1 -3.286 5.059 -5.410 0.00 0.00 0 +ATOM 86 H 1 1 -3.333 3.919 -5.172 0.00 0.00 0 +ATOM 87 H 1 1 -4.136 5.415 -5.173 0.00 0.00 0 +ATOM 88 O 1 1 -5.444 6.506 -4.474 0.00 0.00 0 +ATOM 89 H 1 1 -5.250 7.457 -4.959 0.00 0.00 0 +ATOM 90 H 1 1 -5.409 6.862 -3.542 0.00 0.00 0 +ATOM 91 O 1 1 -3.194 4.738 -1.405 0.00 0.00 0 +ATOM 92 H 1 1 -3.210 3.876 -1.861 0.00 0.00 0 +ATOM 93 H 1 1 -2.382 5.203 -1.634 0.00 0.00 0 +ATOM 94 O 1 1 -5.157 6.476 -1.842 0.00 0.00 0 +ATOM 95 H 1 1 -4.816 7.284 -1.604 0.00 0.00 0 +ATOM 96 H 1 1 -4.394 5.733 -1.683 0.00 0.00 0 +ATOM 97 O 1 1 -1.415 1.141 -5.826 0.00 0.00 0 +ATOM 98 H 1 1 -1.266 0.208 -5.553 0.00 0.00 0 +ATOM 99 H 1 1 -1.074 1.190 -6.757 0.00 0.00 0 +ATOM 100 O 1 1 0.945 2.038 -5.029 0.00 0.00 0 +ATOM 101 H 1 1 -0.012 1.724 -5.171 0.00 0.00 0 +ATOM 102 H 1 1 0.938 2.999 -5.321 0.00 0.00 0 +ATOM 103 O 1 1 -1.075 1.450 -1.147 0.00 0.00 0 +ATOM 104 H 1 1 -1.869 1.867 -1.595 0.00 0.00 0 +ATOM 105 H 1 1 -0.385 2.018 -1.482 0.00 0.00 0 +ATOM 106 O 1 1 1.103 2.521 -2.364 0.00 0.00 0 +ATOM 107 H 1 1 1.247 2.332 -3.323 0.00 0.00 0 +ATOM 108 H 1 1 1.059 3.548 -2.245 0.00 0.00 0 +ATOM 109 O 1 1 1.159 4.647 -5.570 0.00 0.00 0 +ATOM 110 H 1 1 0.468 5.216 -5.282 0.00 0.00 0 +ATOM 111 H 1 1 2.002 5.083 -5.128 0.00 0.00 0 +ATOM 112 O 1 1 -0.992 6.248 -5.099 0.00 0.00 0 +ATOM 113 H 1 1 -1.089 7.128 -5.349 0.00 0.00 0 +ATOM 114 H 1 1 -1.827 5.814 -5.201 0.00 0.00 0 +ATOM 115 O 1 1 1.093 5.146 -1.437 0.00 0.00 0 +ATOM 116 H 1 1 0.104 5.279 -1.626 0.00 0.00 0 +ATOM 117 H 1 1 1.124 5.060 -0.383 0.00 0.00 0 +ATOM 118 O 1 1 -1.201 6.098 -2.075 0.00 0.00 0 +ATOM 119 H 1 1 -0.875 7.093 -1.817 0.00 0.00 0 +ATOM 120 H 1 1 -1.373 6.293 -3.030 0.00 0.00 0 +ATOM 121 O 1 1 3.322 1.220 -5.437 0.00 0.00 0 +ATOM 122 H 1 1 3.434 0.338 -5.147 0.00 0.00 0 +ATOM 123 H 1 1 2.292 1.373 -5.316 0.00 0.00 0 +ATOM 124 O 1 1 5.474 2.712 -4.552 0.00 0.00 0 +ATOM 125 H 1 1 6.195 2.170 -4.878 0.00 0.00 0 +ATOM 126 H 1 1 4.751 2.091 -4.801 0.00 0.00 0 +ATOM 127 O 1 1 3.451 1.163 -1.146 0.00 0.00 0 +ATOM 128 H 1 1 2.760 1.725 -1.427 0.00 0.00 0 +ATOM 129 H 1 1 4.184 1.604 -1.457 0.00 0.00 0 +ATOM 130 O 1 1 5.483 2.702 -2.032 0.00 0.00 0 +ATOM 131 H 1 1 5.517 2.937 -3.027 0.00 0.00 0 +ATOM 132 H 1 1 5.552 3.629 -1.654 0.00 0.00 0 +ATOM 133 O 1 1 5.657 5.085 -5.750 0.00 0.00 0 +ATOM 134 H 1 1 6.379 5.529 -5.138 0.00 0.00 0 +ATOM 135 H 1 1 5.438 4.385 -5.032 0.00 0.00 0 +ATOM 136 O 1 1 3.237 6.035 -4.911 0.00 0.00 0 +ATOM 137 H 1 1 3.197 6.918 -5.401 0.00 0.00 0 +ATOM 138 H 1 1 4.161 5.637 -5.233 0.00 0.00 0 +ATOM 139 O 1 1 5.358 5.516 -0.983 0.00 0.00 0 +ATOM 140 H 1 1 6.100 6.039 -1.347 0.00 0.00 0 +ATOM 141 H 1 1 4.635 5.939 -1.399 0.00 0.00 0 +ATOM 142 O 1 1 3.377 6.603 -2.194 0.00 0.00 0 +ATOM 143 H 1 1 2.603 6.095 -1.990 0.00 0.00 0 +ATOM 144 H 1 1 3.378 6.610 -3.229 0.00 0.00 0 +ATOM 145 O 1 1 -5.560 -6.209 0.827 0.00 0.00 0 +ATOM 146 H 1 1 -6.306 -5.848 1.279 0.00 0.00 0 +ATOM 147 H 1 1 -5.460 -7.130 1.165 0.00 0.00 0 +ATOM 148 O 1 1 -3.504 -4.852 1.840 0.00 0.00 0 +ATOM 149 H 1 1 -4.165 -5.470 1.553 0.00 0.00 0 +ATOM 150 H 1 1 -2.808 -5.616 1.997 0.00 0.00 0 +ATOM 151 O 1 1 -5.355 -6.059 5.808 0.00 0.00 0 +ATOM 152 H 1 1 -5.266 -6.379 6.686 0.00 0.00 0 +ATOM 153 H 1 1 -6.398 -5.897 5.750 0.00 0.00 0 +ATOM 154 O 1 1 -3.588 -4.536 4.701 0.00 0.00 0 +ATOM 155 H 1 1 -3.817 -4.356 3.785 0.00 0.00 0 +ATOM 156 H 1 1 -4.380 -4.952 5.096 0.00 0.00 0 +ATOM 157 O 1 1 -3.231 -2.497 1.248 0.00 0.00 0 +ATOM 158 H 1 1 -3.363 -3.500 1.543 0.00 0.00 0 +ATOM 159 H 1 1 -2.331 -2.270 1.644 0.00 0.00 0 +ATOM 160 O 1 1 -5.429 -1.427 2.028 0.00 0.00 0 +ATOM 161 H 1 1 -4.587 -1.744 1.650 0.00 0.00 0 +ATOM 162 H 1 1 -5.322 -0.438 1.867 0.00 0.00 0 +ATOM 163 O 1 1 -3.264 -2.198 5.486 0.00 0.00 0 +ATOM 164 H 1 1 -3.414 -3.116 5.041 0.00 0.00 0 +ATOM 165 H 1 1 -2.391 -1.864 5.294 0.00 0.00 0 +ATOM 166 O 1 1 -5.461 -0.986 4.564 0.00 0.00 0 +ATOM 167 H 1 1 -5.393 -1.330 3.545 0.00 0.00 0 +ATOM 168 H 1 1 -4.727 -1.470 4.895 0.00 0.00 0 +ATOM 169 O 1 1 -1.727 -6.592 1.926 0.00 0.00 0 +ATOM 170 H 1 1 -0.998 -6.018 2.225 0.00 0.00 0 +ATOM 171 H 1 1 -1.285 -7.493 1.850 0.00 0.00 0 +ATOM 172 O 1 1 1.040 -5.194 2.406 0.00 0.00 0 +ATOM 173 H 1 1 1.040 -5.124 3.371 0.00 0.00 0 +ATOM 174 H 1 1 1.833 -5.656 2.152 0.00 0.00 0 +ATOM 175 O 1 1 -1.399 -6.016 5.420 0.00 0.00 0 +ATOM 176 H 1 1 -2.164 -5.528 4.984 0.00 0.00 0 +ATOM 177 H 1 1 -1.251 -6.843 4.890 0.00 0.00 0 +ATOM 178 O 1 1 0.897 -4.934 4.864 0.00 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1 -3.835 1.826 1.661 0.00 0.00 0 +ATOM 222 H 1 1 -2.367 1.577 2.067 0.00 0.00 0 +ATOM 223 O 1 1 -5.383 1.410 5.468 0.00 0.00 0 +ATOM 224 H 1 1 -5.483 0.542 4.926 0.00 0.00 0 +ATOM 225 H 1 1 -6.463 1.691 5.367 0.00 0.00 0 +ATOM 226 O 1 1 -2.971 2.418 4.940 0.00 0.00 0 +ATOM 227 H 1 1 -3.054 2.536 3.987 0.00 0.00 0 +ATOM 228 H 1 1 -3.803 1.724 5.029 0.00 0.00 0 +ATOM 229 O 1 1 -3.297 4.710 1.264 0.00 0.00 0 +ATOM 230 H 1 1 -3.234 4.679 0.279 0.00 0.00 0 +ATOM 231 H 1 1 -3.165 3.796 1.437 0.00 0.00 0 +ATOM 232 O 1 1 -5.399 6.179 1.963 0.00 0.00 0 +ATOM 233 H 1 1 -4.617 5.665 1.818 0.00 0.00 0 +ATOM 234 H 1 1 -5.289 6.141 2.950 0.00 0.00 0 +ATOM 235 O 1 1 -3.128 4.954 5.646 0.00 0.00 0 +ATOM 236 H 1 1 -3.182 4.935 6.785 0.00 0.00 0 +ATOM 237 H 1 1 -3.145 4.058 5.550 0.00 0.00 0 +ATOM 238 O 1 1 -5.182 6.168 4.623 0.00 0.00 0 +ATOM 239 H 1 1 -5.022 7.095 4.996 0.00 0.00 0 +ATOM 240 H 1 1 -4.236 5.704 4.830 0.00 0.00 0 +ATOM 241 O 1 1 -1.161 0.735 1.395 0.00 0.00 0 +ATOM 242 H 1 1 -1.254 0.993 0.511 0.00 0.00 0 +ATOM 243 H 1 1 -0.160 1.204 1.571 0.00 0.00 0 +ATOM 244 O 1 1 0.964 2.034 2.097 0.00 0.00 0 +ATOM 245 H 1 1 1.188 2.309 3.073 0.00 0.00 0 +ATOM 246 H 1 1 1.919 1.551 1.929 0.00 0.00 0 +ATOM 247 O 1 1 -0.694 1.311 5.774 0.00 0.00 0 +ATOM 248 H 1 1 -1.394 1.851 5.472 0.00 0.00 0 +ATOM 249 H 1 1 0.017 1.648 5.189 0.00 0.00 0 +ATOM 250 O 1 1 1.466 2.719 4.486 0.00 0.00 0 +ATOM 251 H 1 1 1.373 3.519 5.074 0.00 0.00 0 +ATOM 252 H 1 1 2.255 2.386 4.913 0.00 0.00 0 +ATOM 253 O 1 1 1.125 4.586 1.116 0.00 0.00 0 +ATOM 254 H 1 1 0.988 3.658 1.465 0.00 0.00 0 +ATOM 255 H 1 1 0.232 4.931 1.553 0.00 0.00 0 +ATOM 256 O 1 1 -0.938 5.712 2.206 0.00 0.00 0 +ATOM 257 H 1 1 -1.837 5.408 1.902 0.00 0.00 0 +ATOM 258 H 1 1 -0.964 5.925 3.167 0.00 0.00 0 +ATOM 259 O 1 1 1.446 4.870 5.915 0.00 0.00 0 +ATOM 260 H 1 1 1.284 4.858 6.949 0.00 0.00 0 +ATOM 261 H 1 1 2.300 5.538 5.804 0.00 0.00 0 +ATOM 262 O 1 1 -0.912 6.087 4.814 0.00 0.00 0 +ATOM 263 H 1 1 -1.797 5.881 5.090 0.00 0.00 0 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5.249 0.00 0.00 0 +ATOM 286 O 1 1 3.451 6.525 5.126 0.00 0.00 0 +ATOM 287 H 1 1 3.251 6.365 4.159 0.00 0.00 0 +ATOM 288 H 1 1 4.220 5.951 5.364 0.00 0.00 0 +END diff --git a/examples/lammps/ice-npzt/test_settings.dat b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat similarity index 100% rename from examples/lammps/ice-npzt/test_settings.dat rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat diff --git a/examples/lammps/ice-npzt-mtk/.driver_info b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info similarity index 100% rename from examples/lammps/ice-npzt-mtk/.driver_info rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info diff --git a/examples/lammps/ice-npzt-mtk/data.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp similarity index 100% rename from examples/lammps/ice-npzt-mtk/data.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz new file mode 120000 index 000000000..bb5244c41 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz @@ -0,0 +1 @@ +../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npzt-multi/in.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp similarity index 100% rename from examples/lammps/ice-npzt-multi/in.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp diff --git a/examples/lammps/ice-npzt-mtk/input.xml b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml similarity index 97% rename from examples/lammps/ice-npzt-mtk/input.xml rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml index d0cc63798..8b1159230 100644 --- a/examples/lammps/ice-npzt-mtk/input.xml +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml @@ -4,7 +4,7 @@ x_centroid{angstrom} - 100000 + 1000 31415
lammps_ice
diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart new file mode 100644 index 000000000..16c88a05f --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart @@ -0,0 +1,652 @@ + + + 31415 + + [ 1219142554, 3738239330, 3996473776, 1582101112, 2388568497, + 3803268988, 1914821736, 200914036, 2084252693, 4071816107, + 2211209142, 657785724, 2256748282, 1975009672, 3429362195, + 1062019115, 3111948689, 2671962716, 1711006883, 1680246487, + 69658669, 3190457283, 3198350280, 2680457720, 683417253, + 2827508589, 3271240032, 2485954035, 3263001219, 3049563054, + 454706456, 3469615058, 2038405370, 2151099450, 3833364648, + 1771411811, 3773645254, 2110036318, 1654765618, 2049738610, + 1357995389, 884878230, 2204834507, 3447771029, 4002831582, + 228291350, 2821905489, 2931577014, 3216790848, 417969732, + 2178167682, 1395992058, 3151226558, 2116116143, 1525210754, + 4283270820, 4156553821, 2874470651, 3817393, 2971294785, + 4270521475, 3591114228, 2098841015, 4096552120, 284647493, + 2935909103, 2638143749, 961196892, 2383067542, 1548324310, + 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H 1 1 -2.781 -2.054 1.614 0.00 0.00 0 +ATOM 160 O 1 1 -5.821 -1.570 2.274 0.00 0.00 0 +ATOM 161 H 1 1 -4.999 -2.076 2.089 0.00 0.00 0 +ATOM 162 H 1 1 -5.694 -0.692 1.877 0.00 0.00 0 +ATOM 163 O 1 1 -3.331 -2.269 5.840 0.00 0.00 0 +ATOM 164 H 1 1 -3.406 -3.099 5.426 0.00 0.00 0 +ATOM 165 H 1 1 -2.563 -1.907 5.390 0.00 0.00 0 +ATOM 166 O 1 1 -5.665 -1.003 4.846 0.00 0.00 0 +ATOM 167 H 1 1 -5.746 -1.248 3.971 0.00 0.00 0 +ATOM 168 H 1 1 -4.732 -1.293 5.203 0.00 0.00 0 +ATOM 169 O 1 1 -1.835 -7.064 1.811 0.00 0.00 0 +ATOM 170 H 1 1 -1.045 -6.767 2.223 0.00 0.00 0 +ATOM 171 H 1 1 -1.765 -7.992 1.995 0.00 0.00 0 +ATOM 172 O 1 1 1.049 -5.606 2.512 0.00 0.00 0 +ATOM 173 H 1 1 1.021 -5.442 3.573 0.00 0.00 0 +ATOM 174 H 1 1 1.960 -6.024 2.219 0.00 0.00 0 +ATOM 175 O 1 1 -1.522 -6.366 5.597 0.00 0.00 0 +ATOM 176 H 1 1 -2.371 -6.061 5.364 0.00 0.00 0 +ATOM 177 H 1 1 -1.509 -7.291 5.419 0.00 0.00 0 +ATOM 178 O 1 1 0.781 -5.147 5.139 0.00 0.00 0 +ATOM 179 H 1 1 -0.110 -5.443 5.402 0.00 0.00 0 +ATOM 180 H 1 1 0.694 -4.174 5.459 0.00 0.00 0 +ATOM 181 O 1 1 1.054 -2.811 1.474 0.00 0.00 0 +ATOM 182 H 1 1 1.226 -2.799 0.684 0.00 0.00 0 +ATOM 183 H 1 1 0.735 -3.705 1.679 0.00 0.00 0 +ATOM 184 O 1 1 -1.341 -1.631 2.451 0.00 0.00 0 +ATOM 185 H 1 1 -0.788 -2.144 2.026 0.00 0.00 0 +ATOM 186 H 1 1 -0.802 -0.809 1.853 0.00 0.00 0 +ATOM 187 O 1 1 1.234 -2.590 6.130 0.00 0.00 0 +ATOM 188 H 1 1 0.499 -2.015 5.708 0.00 0.00 0 +ATOM 189 H 1 1 1.848 -2.110 5.670 0.00 0.00 0 +ATOM 190 O 1 1 -0.937 -1.205 5.166 0.00 0.00 0 +ATOM 191 H 1 1 -0.950 -1.258 4.115 0.00 0.00 0 +ATOM 192 H 1 1 -0.726 -0.557 5.604 0.00 0.00 0 +ATOM 193 O 1 1 3.317 -6.805 1.245 0.00 0.00 0 +ATOM 194 H 1 1 4.172 -6.677 1.692 0.00 0.00 0 +ATOM 195 H 1 1 3.140 -7.605 1.601 0.00 0.00 0 +ATOM 196 O 1 1 5.633 -5.420 2.196 0.00 0.00 0 +ATOM 197 H 1 1 5.584 -5.317 3.142 0.00 0.00 0 +ATOM 198 H 1 1 5.471 -4.646 1.710 0.00 0.00 0 +ATOM 199 O 1 1 3.301 -6.061 5.990 0.00 0.00 0 +ATOM 200 H 1 1 2.527 -5.875 5.238 0.00 0.00 0 +ATOM 201 H 1 1 3.502 -6.934 5.656 0.00 0.00 0 +ATOM 202 O 1 1 5.794 -4.907 4.976 0.00 0.00 0 +ATOM 203 H 1 1 5.111 -5.497 5.333 0.00 0.00 0 +ATOM 204 H 1 1 5.458 -3.922 5.007 0.00 0.00 0 +ATOM 205 O 1 1 5.599 -2.916 1.280 0.00 0.00 0 +ATOM 206 H 1 1 6.407 -2.757 1.728 0.00 0.00 0 +ATOM 207 H 1 1 4.759 -2.460 1.768 0.00 0.00 0 +ATOM 208 O 1 1 3.386 -1.904 2.396 0.00 0.00 0 +ATOM 209 H 1 1 2.463 -1.992 1.881 0.00 0.00 0 +ATOM 210 H 1 1 3.279 -1.646 3.402 0.00 0.00 0 +ATOM 211 O 1 1 5.405 -2.247 6.112 0.00 0.00 0 +ATOM 212 H 1 1 5.716 -2.445 6.945 0.00 0.00 0 +ATOM 213 H 1 1 6.163 -1.900 5.667 0.00 0.00 0 +ATOM 214 O 1 1 3.110 -0.997 4.881 0.00 0.00 0 +ATOM 215 H 1 1 4.069 -1.158 5.321 0.00 0.00 0 +ATOM 216 H 1 1 2.973 -0.059 4.841 0.00 0.00 0 +ATOM 217 O 1 1 -5.703 1.085 1.300 0.00 0.00 0 +ATOM 218 H 1 1 -5.674 1.324 0.290 0.00 0.00 0 +ATOM 219 H 1 1 -6.516 1.539 1.516 0.00 0.00 0 +ATOM 220 O 1 1 -3.220 2.397 2.324 0.00 0.00 0 +ATOM 221 H 1 1 -4.024 1.792 2.353 0.00 0.00 0 +ATOM 222 H 1 1 -2.464 1.940 1.943 0.00 0.00 0 +ATOM 223 O 1 1 -5.746 1.489 5.855 0.00 0.00 0 +ATOM 224 H 1 1 -5.754 0.529 5.728 0.00 0.00 0 +ATOM 225 H 1 1 -6.449 1.674 5.361 0.00 0.00 0 +ATOM 226 O 1 1 -2.901 2.517 5.239 0.00 0.00 0 +ATOM 227 H 1 1 -2.936 2.272 4.301 0.00 0.00 0 +ATOM 228 H 1 1 -3.731 2.407 5.489 0.00 0.00 0 +ATOM 229 O 1 1 -3.333 5.053 1.184 0.00 0.00 0 +ATOM 230 H 1 1 -3.288 4.892 0.223 0.00 0.00 0 +ATOM 231 H 1 1 -3.374 4.097 1.537 0.00 0.00 0 +ATOM 232 O 1 1 -5.731 6.633 2.044 0.00 0.00 0 +ATOM 233 H 1 1 -4.890 6.178 1.658 0.00 0.00 0 +ATOM 234 H 1 1 -5.613 6.548 3.027 0.00 0.00 0 +ATOM 235 O 1 1 -3.260 5.304 5.977 0.00 0.00 0 +ATOM 236 H 1 1 -3.557 5.269 6.759 0.00 0.00 0 +ATOM 237 H 1 1 -3.239 4.292 5.527 0.00 0.00 0 +ATOM 238 O 1 1 -5.527 6.439 4.877 0.00 0.00 0 +ATOM 239 H 1 1 -5.631 7.323 5.193 0.00 0.00 0 +ATOM 240 H 1 1 -4.952 5.888 5.313 0.00 0.00 0 +ATOM 241 O 1 1 -1.131 0.772 1.446 0.00 0.00 0 +ATOM 242 H 1 1 -0.968 0.880 0.386 0.00 0.00 0 +ATOM 243 H 1 1 -0.599 1.360 1.851 0.00 0.00 0 +ATOM 244 O 1 1 1.155 2.178 2.136 0.00 0.00 0 +ATOM 245 H 1 1 1.244 2.405 3.101 0.00 0.00 0 +ATOM 246 H 1 1 1.984 1.794 2.037 0.00 0.00 0 +ATOM 247 O 1 1 -0.703 1.429 6.031 0.00 0.00 0 +ATOM 248 H 1 1 -1.624 1.692 5.584 0.00 0.00 0 +ATOM 249 H 1 1 -0.159 2.163 5.710 0.00 0.00 0 +ATOM 250 O 1 1 1.393 2.978 4.700 0.00 0.00 0 +ATOM 251 H 1 1 1.399 3.840 5.168 0.00 0.00 0 +ATOM 252 H 1 1 1.856 2.432 5.445 0.00 0.00 0 +ATOM 253 O 1 1 1.104 4.871 1.324 0.00 0.00 0 +ATOM 254 H 1 1 1.256 3.968 1.522 0.00 0.00 0 +ATOM 255 H 1 1 0.323 5.311 1.554 0.00 0.00 0 +ATOM 256 O 1 1 -1.079 6.110 2.312 0.00 0.00 0 +ATOM 257 H 1 1 -1.727 5.602 1.813 0.00 0.00 0 +ATOM 258 H 1 1 -1.020 6.071 3.289 0.00 0.00 0 +ATOM 259 O 1 1 1.544 5.099 6.127 0.00 0.00 0 +ATOM 260 H 1 1 1.443 5.158 7.051 0.00 0.00 0 +ATOM 261 H 1 1 2.103 5.712 6.315 0.00 0.00 0 +ATOM 262 O 1 1 -0.924 6.561 5.059 0.00 0.00 0 +ATOM 263 H 1 1 -1.420 5.707 5.420 0.00 0.00 0 +ATOM 264 H 1 1 0.003 6.342 4.997 0.00 0.00 0 +ATOM 265 O 1 1 3.397 0.802 1.475 0.00 0.00 0 +ATOM 266 H 1 1 3.364 0.937 0.503 0.00 0.00 0 +ATOM 267 H 1 1 3.231 -0.045 1.496 0.00 0.00 0 +ATOM 268 O 1 1 5.658 2.431 2.009 0.00 0.00 0 +ATOM 269 H 1 1 4.844 1.894 1.722 0.00 0.00 0 +ATOM 270 H 1 1 5.442 3.405 1.884 0.00 0.00 0 +ATOM 271 O 1 1 3.421 1.642 6.242 0.00 0.00 0 +ATOM 272 H 1 1 3.500 1.702 7.267 0.00 0.00 0 +ATOM 273 H 1 1 4.186 1.983 5.823 0.00 0.00 0 +ATOM 274 O 1 1 5.461 2.418 4.656 0.00 0.00 0 +ATOM 275 H 1 1 5.359 2.572 3.633 0.00 0.00 0 +ATOM 276 H 1 1 5.266 3.262 5.077 0.00 0.00 0 +ATOM 277 O 1 1 5.591 5.264 1.516 0.00 0.00 0 +ATOM 278 H 1 1 5.635 5.504 0.679 0.00 0.00 0 +ATOM 279 H 1 1 6.503 5.558 1.675 0.00 0.00 0 +ATOM 280 O 1 1 3.353 6.492 2.699 0.00 0.00 0 +ATOM 281 H 1 1 2.649 5.926 2.296 0.00 0.00 0 +ATOM 282 H 1 1 4.501 6.294 2.352 0.00 0.00 0 +ATOM 283 O 1 1 6.043 4.951 6.001 0.00 0.00 0 +ATOM 284 H 1 1 5.845 5.191 6.956 0.00 0.00 0 +ATOM 285 H 1 1 6.740 5.529 5.620 0.00 0.00 0 +ATOM 286 O 1 1 3.718 6.888 5.546 0.00 0.00 0 +ATOM 287 H 1 1 3.595 6.966 4.611 0.00 0.00 0 +ATOM 288 H 1 1 4.536 6.422 5.882 0.00 0.00 0 +END +TITLE Step: 10 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.751 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.570 -6.240 -5.696 0.00 0.00 0 +ATOM 2 H 1 1 -4.992 -5.956 -4.975 0.00 0.00 0 +ATOM 3 H 1 1 -6.463 -6.013 -5.365 0.00 0.00 0 +ATOM 4 O 1 1 -3.436 -4.871 -4.862 0.00 0.00 0 +ATOM 5 H 1 1 -3.253 -4.861 -3.932 0.00 0.00 0 +ATOM 6 H 1 1 -3.287 -3.925 -5.078 0.00 0.00 0 +ATOM 7 O 1 1 -5.409 -5.842 -1.818 0.00 0.00 0 +ATOM 8 H 1 1 -6.363 -5.551 -2.110 0.00 0.00 0 +ATOM 9 H 1 1 -5.646 -6.191 -0.884 0.00 0.00 0 +ATOM 10 O 1 1 -2.766 -5.168 -2.190 0.00 0.00 0 +ATOM 11 H 1 1 -3.748 -5.299 -2.144 0.00 0.00 0 +ATOM 12 H 1 1 -2.627 -4.265 -1.847 0.00 0.00 0 +ATOM 13 O 1 1 -3.215 -2.527 -6.133 0.00 0.00 0 +ATOM 14 H 1 1 -2.393 -1.987 -5.910 0.00 0.00 0 +ATOM 15 H 1 1 -3.432 -2.382 -7.074 0.00 0.00 0 +ATOM 16 O 1 1 -5.789 -1.899 -4.866 0.00 0.00 0 +ATOM 17 H 1 1 -4.928 -2.124 -5.327 0.00 0.00 0 +ATOM 18 H 1 1 -5.663 -1.558 -3.933 0.00 0.00 0 +ATOM 19 O 1 1 -2.952 -2.574 -1.420 0.00 0.00 0 +ATOM 20 H 1 1 -2.288 -1.932 -1.834 0.00 0.00 0 +ATOM 21 H 1 1 -2.937 -2.547 -0.414 0.00 0.00 0 +ATOM 22 O 1 1 -5.419 -1.472 -2.311 0.00 0.00 0 +ATOM 23 H 1 1 -4.575 -1.743 -1.836 0.00 0.00 0 +ATOM 24 H 1 1 -6.061 -2.041 -1.850 0.00 0.00 0 +ATOM 25 O 1 1 -1.356 -6.332 -6.213 0.00 0.00 0 +ATOM 26 H 1 1 -2.139 -5.956 -5.758 0.00 0.00 0 +ATOM 27 H 1 1 -1.541 -6.313 -7.126 0.00 0.00 0 +ATOM 28 O 1 1 1.132 -5.353 -5.289 0.00 0.00 0 +ATOM 29 H 1 1 0.220 -5.661 -5.587 0.00 0.00 0 +ATOM 30 H 1 1 1.005 -5.073 -4.365 0.00 0.00 0 +ATOM 31 O 1 1 -0.930 -6.829 -1.072 0.00 0.00 0 +ATOM 32 H 1 1 -1.533 -6.057 -1.156 0.00 0.00 0 +ATOM 33 H 1 1 -0.823 -6.823 -0.082 0.00 0.00 0 +ATOM 34 O 1 1 0.808 -5.115 -2.611 0.00 0.00 0 +ATOM 35 H 1 1 0.118 -5.722 -2.166 0.00 0.00 0 +ATOM 36 H 1 1 1.643 -5.486 -2.165 0.00 0.00 0 +ATOM 37 O 1 1 1.496 -2.626 -5.977 0.00 0.00 0 +ATOM 38 H 1 1 1.597 -3.532 -5.662 0.00 0.00 0 +ATOM 39 H 1 1 1.699 -2.532 -6.919 0.00 0.00 0 +ATOM 40 O 1 1 -0.813 -1.355 -5.098 0.00 0.00 0 +ATOM 41 H 1 1 0.117 -1.643 -5.236 0.00 0.00 0 +ATOM 42 H 1 1 -0.856 -1.110 -4.148 0.00 0.00 0 +ATOM 43 O 1 1 0.927 -2.567 -1.228 0.00 0.00 0 +ATOM 44 H 1 1 0.766 -3.540 -1.538 0.00 0.00 0 +ATOM 45 H 1 1 1.792 -2.535 -1.710 0.00 0.00 0 +ATOM 46 O 1 1 -1.080 -1.026 -2.350 0.00 0.00 0 +ATOM 47 H 1 1 -0.334 -1.446 -1.769 0.00 0.00 0 +ATOM 48 H 1 1 -1.188 -0.206 -1.803 0.00 0.00 0 +ATOM 49 O 1 1 3.271 -6.793 -6.189 0.00 0.00 0 +ATOM 50 H 1 1 2.355 -6.477 -6.004 0.00 0.00 0 +ATOM 51 H 1 1 3.321 -6.493 -7.145 0.00 0.00 0 +ATOM 52 O 1 1 5.450 -5.626 -5.083 0.00 0.00 0 +ATOM 53 H 1 1 4.638 -6.118 -5.533 0.00 0.00 0 +ATOM 54 H 1 1 5.285 -4.688 -5.318 0.00 0.00 0 +ATOM 55 O 1 1 3.085 -6.061 -1.290 0.00 0.00 0 +ATOM 56 H 1 1 3.158 -6.959 -1.712 0.00 0.00 0 +ATOM 57 H 1 1 3.075 -6.344 -0.380 0.00 0.00 0 +ATOM 58 O 1 1 5.513 -5.268 -2.406 0.00 0.00 0 +ATOM 59 H 1 1 5.272 -5.315 -3.349 0.00 0.00 0 +ATOM 60 H 1 1 4.673 -5.470 -1.957 0.00 0.00 0 +ATOM 61 O 1 1 5.581 -2.862 -5.843 0.00 0.00 0 +ATOM 62 H 1 1 6.411 -2.534 -5.473 0.00 0.00 0 +ATOM 63 H 1 1 4.882 -2.164 -5.806 0.00 0.00 0 +ATOM 64 O 1 1 3.604 -1.256 -4.639 0.00 0.00 0 +ATOM 65 H 1 1 3.114 -1.923 -5.224 0.00 0.00 0 +ATOM 66 H 1 1 3.796 -1.567 -3.716 0.00 0.00 0 +ATOM 67 O 1 1 5.679 -2.652 -1.454 0.00 0.00 0 +ATOM 68 H 1 1 5.537 -3.644 -1.566 0.00 0.00 0 +ATOM 69 H 1 1 5.832 -2.632 -0.496 0.00 0.00 0 +ATOM 70 O 1 1 3.284 -1.460 -2.185 0.00 0.00 0 +ATOM 71 H 1 1 3.962 -2.055 -1.833 0.00 0.00 0 +ATOM 72 H 1 1 3.493 -0.488 -2.184 0.00 0.00 0 +ATOM 73 O 1 1 -5.761 1.272 -6.046 0.00 0.00 0 +ATOM 74 H 1 1 -6.078 0.394 -5.769 0.00 0.00 0 +ATOM 75 H 1 1 -5.568 1.235 -6.981 0.00 0.00 0 +ATOM 76 O 1 1 -3.663 2.590 -5.201 0.00 0.00 0 +ATOM 77 H 1 1 -4.455 2.096 -5.332 0.00 0.00 0 +ATOM 78 H 1 1 -2.977 1.940 -5.650 0.00 0.00 0 +ATOM 79 O 1 1 -5.585 1.183 -1.514 0.00 0.00 0 +ATOM 80 H 1 1 -5.652 0.261 -1.863 0.00 0.00 0 +ATOM 81 H 1 1 -6.465 1.592 -1.545 0.00 0.00 0 +ATOM 82 O 1 1 -3.356 2.524 -2.565 0.00 0.00 0 +ATOM 83 H 1 1 -3.515 2.645 -3.530 0.00 0.00 0 +ATOM 84 H 1 1 -4.166 2.258 -1.991 0.00 0.00 0 +ATOM 85 O 1 1 -3.577 5.383 -5.762 0.00 0.00 0 +ATOM 86 H 1 1 -3.553 4.387 -5.453 0.00 0.00 0 +ATOM 87 H 1 1 -4.077 5.991 -5.253 0.00 0.00 0 +ATOM 88 O 1 1 -5.840 6.969 -4.626 0.00 0.00 0 +ATOM 89 H 1 1 -5.647 7.961 -4.690 0.00 0.00 0 +ATOM 90 H 1 1 -5.692 6.788 -3.701 0.00 0.00 0 +ATOM 91 O 1 1 -3.441 5.006 -1.430 0.00 0.00 0 +ATOM 92 H 1 1 -3.444 4.132 -1.920 0.00 0.00 0 +ATOM 93 H 1 1 -2.684 5.455 -1.811 0.00 0.00 0 +ATOM 94 O 1 1 -5.540 6.849 -1.866 0.00 0.00 0 +ATOM 95 H 1 1 -5.310 7.820 -1.657 0.00 0.00 0 +ATOM 96 H 1 1 -4.790 6.237 -1.636 0.00 0.00 0 +ATOM 97 O 1 1 -1.376 1.159 -6.085 0.00 0.00 0 +ATOM 98 H 1 1 -1.151 0.218 -5.794 0.00 0.00 0 +ATOM 99 H 1 1 -1.172 0.999 -7.049 0.00 0.00 0 +ATOM 100 O 1 1 1.004 2.238 -5.132 0.00 0.00 0 +ATOM 101 H 1 1 0.227 1.777 -5.470 0.00 0.00 0 +ATOM 102 H 1 1 1.245 3.094 -5.518 0.00 0.00 0 +ATOM 103 O 1 1 -1.256 1.508 -1.256 0.00 0.00 0 +ATOM 104 H 1 1 -2.053 1.962 -1.601 0.00 0.00 0 +ATOM 105 H 1 1 -0.408 1.846 -1.694 0.00 0.00 0 +ATOM 106 O 1 1 1.059 2.666 -2.437 0.00 0.00 0 +ATOM 107 H 1 1 0.950 2.558 -3.425 0.00 0.00 0 +ATOM 108 H 1 1 1.408 3.578 -2.283 0.00 0.00 0 +ATOM 109 O 1 1 1.383 4.942 -5.912 0.00 0.00 0 +ATOM 110 H 1 1 0.541 5.497 -5.778 0.00 0.00 0 +ATOM 111 H 1 1 2.114 5.548 -5.623 0.00 0.00 0 +ATOM 112 O 1 1 -1.207 6.633 -5.331 0.00 0.00 0 +ATOM 113 H 1 1 -1.225 7.562 -5.719 0.00 0.00 0 +ATOM 114 H 1 1 -2.041 6.210 -5.454 0.00 0.00 0 +ATOM 115 O 1 1 1.276 5.617 -1.464 0.00 0.00 0 +ATOM 116 H 1 1 0.392 6.046 -1.458 0.00 0.00 0 +ATOM 117 H 1 1 1.202 5.150 -0.600 0.00 0.00 0 +ATOM 118 O 1 1 -1.401 6.484 -2.276 0.00 0.00 0 +ATOM 119 H 1 1 -1.558 7.350 -1.849 0.00 0.00 0 +ATOM 120 H 1 1 -0.919 6.598 -3.095 0.00 0.00 0 +ATOM 121 O 1 1 3.530 1.286 -5.722 0.00 0.00 0 +ATOM 122 H 1 1 3.707 0.379 -5.420 0.00 0.00 0 +ATOM 123 H 1 1 2.681 1.605 -5.413 0.00 0.00 0 +ATOM 124 O 1 1 5.702 2.954 -4.841 0.00 0.00 0 +ATOM 125 H 1 1 6.337 2.404 -5.357 0.00 0.00 0 +ATOM 126 H 1 1 4.801 2.566 -5.096 0.00 0.00 0 +ATOM 127 O 1 1 3.624 1.320 -1.273 0.00 0.00 0 +ATOM 128 H 1 1 2.903 1.801 -1.653 0.00 0.00 0 +ATOM 129 H 1 1 4.322 1.937 -1.481 0.00 0.00 0 +ATOM 130 O 1 1 5.952 2.908 -2.023 0.00 0.00 0 +ATOM 131 H 1 1 5.813 2.991 -2.997 0.00 0.00 0 +ATOM 132 H 1 1 5.889 3.862 -1.874 0.00 0.00 0 +ATOM 133 O 1 1 5.930 5.381 -6.063 0.00 0.00 0 +ATOM 134 H 1 1 6.535 5.943 -5.489 0.00 0.00 0 +ATOM 135 H 1 1 6.188 4.520 -5.730 0.00 0.00 0 +ATOM 136 O 1 1 3.476 6.368 -5.005 0.00 0.00 0 +ATOM 137 H 1 1 3.300 7.319 -5.236 0.00 0.00 0 +ATOM 138 H 1 1 4.315 5.984 -5.465 0.00 0.00 0 +ATOM 139 O 1 1 5.499 5.777 -1.151 0.00 0.00 0 +ATOM 140 H 1 1 6.401 6.086 -1.428 0.00 0.00 0 +ATOM 141 H 1 1 4.934 6.257 -1.809 0.00 0.00 0 +ATOM 142 O 1 1 3.516 7.056 -2.475 0.00 0.00 0 +ATOM 143 H 1 1 2.744 6.485 -2.205 0.00 0.00 0 +ATOM 144 H 1 1 3.662 6.616 -3.345 0.00 0.00 0 +ATOM 145 O 1 1 -5.821 -6.436 0.996 0.00 0.00 0 +ATOM 146 H 1 1 -6.548 -6.110 1.585 0.00 0.00 0 +ATOM 147 H 1 1 -5.835 -7.354 1.417 0.00 0.00 0 +ATOM 148 O 1 1 -3.710 -5.253 1.938 0.00 0.00 0 +ATOM 149 H 1 1 -4.555 -5.515 1.536 0.00 0.00 0 +ATOM 150 H 1 1 -3.158 -6.112 1.945 0.00 0.00 0 +ATOM 151 O 1 1 -5.516 -6.353 6.164 0.00 0.00 0 +ATOM 152 H 1 1 -5.712 -6.120 7.139 0.00 0.00 0 +ATOM 153 H 1 1 -6.038 -5.669 5.667 0.00 0.00 0 +ATOM 154 O 1 1 -3.909 -4.880 4.939 0.00 0.00 0 +ATOM 155 H 1 1 -3.880 -5.033 4.000 0.00 0.00 0 +ATOM 156 H 1 1 -4.452 -5.545 5.447 0.00 0.00 0 +ATOM 157 O 1 1 -3.390 -2.635 1.188 0.00 0.00 0 +ATOM 158 H 1 1 -3.412 -3.624 1.413 0.00 0.00 0 +ATOM 159 H 1 1 -2.718 -2.062 1.699 0.00 0.00 0 +ATOM 160 O 1 1 -5.818 -1.569 2.268 0.00 0.00 0 +ATOM 161 H 1 1 -4.980 -2.057 2.053 0.00 0.00 0 +ATOM 162 H 1 1 -5.705 -0.671 1.821 0.00 0.00 0 +ATOM 163 O 1 1 -3.338 -2.276 5.834 0.00 0.00 0 +ATOM 164 H 1 1 -3.451 -3.185 5.488 0.00 0.00 0 +ATOM 165 H 1 1 -2.570 -1.880 5.373 0.00 0.00 0 +ATOM 166 O 1 1 -5.674 -1.007 4.839 0.00 0.00 0 +ATOM 167 H 1 1 -5.759 -1.268 3.885 0.00 0.00 0 +ATOM 168 H 1 1 -4.808 -1.309 5.124 0.00 0.00 0 +ATOM 169 O 1 1 -1.844 -7.060 1.832 0.00 0.00 0 +ATOM 170 H 1 1 -1.031 -6.742 2.231 0.00 0.00 0 +ATOM 171 H 1 1 -1.766 -8.005 1.977 0.00 0.00 0 +ATOM 172 O 1 1 1.058 -5.604 2.527 0.00 0.00 0 +ATOM 173 H 1 1 1.003 -5.420 3.476 0.00 0.00 0 +ATOM 174 H 1 1 1.931 -5.999 2.273 0.00 0.00 0 +ATOM 175 O 1 1 -1.517 -6.366 5.597 0.00 0.00 0 +ATOM 176 H 1 1 -2.396 -6.043 5.368 0.00 0.00 0 +ATOM 177 H 1 1 -1.485 -7.377 5.479 0.00 0.00 0 +ATOM 178 O 1 1 0.785 -5.150 5.130 0.00 0.00 0 +ATOM 179 H 1 1 -0.084 -5.444 5.401 0.00 0.00 0 +ATOM 180 H 1 1 0.689 -4.233 5.526 0.00 0.00 0 +ATOM 181 O 1 1 1.057 -2.816 1.484 0.00 0.00 0 +ATOM 182 H 1 1 1.239 -2.839 0.443 0.00 0.00 0 +ATOM 183 H 1 1 0.787 -3.700 1.655 0.00 0.00 0 +ATOM 184 O 1 1 -1.333 -1.627 2.451 0.00 0.00 0 +ATOM 185 H 1 1 -0.745 -2.292 1.979 0.00 0.00 0 +ATOM 186 H 1 1 -0.947 -0.881 1.928 0.00 0.00 0 +ATOM 187 O 1 1 1.209 -2.587 6.147 0.00 0.00 0 +ATOM 188 H 1 1 0.422 -2.077 5.735 0.00 0.00 0 +ATOM 189 H 1 1 1.889 -2.066 5.624 0.00 0.00 0 +ATOM 190 O 1 1 -0.932 -1.216 5.160 0.00 0.00 0 +ATOM 191 H 1 1 -0.896 -1.219 4.192 0.00 0.00 0 +ATOM 192 H 1 1 -0.643 -0.380 5.695 0.00 0.00 0 +ATOM 193 O 1 1 3.321 -6.786 1.236 0.00 0.00 0 +ATOM 194 H 1 1 4.174 -6.693 1.705 0.00 0.00 0 +ATOM 195 H 1 1 3.160 -7.668 1.631 0.00 0.00 0 +ATOM 196 O 1 1 5.630 -5.429 2.193 0.00 0.00 0 +ATOM 197 H 1 1 5.568 -5.259 3.133 0.00 0.00 0 +ATOM 198 H 1 1 5.457 -4.567 1.669 0.00 0.00 0 +ATOM 199 O 1 1 3.299 -6.059 5.978 0.00 0.00 0 +ATOM 200 H 1 1 2.549 -5.865 5.360 0.00 0.00 0 +ATOM 201 H 1 1 3.501 -6.948 5.637 0.00 0.00 0 +ATOM 202 O 1 1 5.791 -4.914 4.974 0.00 0.00 0 +ATOM 203 H 1 1 5.054 -5.437 5.338 0.00 0.00 0 +ATOM 204 H 1 1 5.456 -4.040 4.988 0.00 0.00 0 +ATOM 205 O 1 1 5.582 -2.920 1.289 0.00 0.00 0 +ATOM 206 H 1 1 6.414 -2.736 1.726 0.00 0.00 0 +ATOM 207 H 1 1 4.825 -2.460 1.812 0.00 0.00 0 +ATOM 208 O 1 1 3.392 -1.915 2.388 0.00 0.00 0 +ATOM 209 H 1 1 2.498 -1.994 1.994 0.00 0.00 0 +ATOM 210 H 1 1 3.246 -1.626 3.338 0.00 0.00 0 +ATOM 211 O 1 1 5.410 -2.244 6.115 0.00 0.00 0 +ATOM 212 H 1 1 5.733 -2.446 7.013 0.00 0.00 0 +ATOM 213 H 1 1 6.208 -1.879 5.679 0.00 0.00 0 +ATOM 214 O 1 1 3.106 -1.003 4.894 0.00 0.00 0 +ATOM 215 H 1 1 3.987 -1.154 5.341 0.00 0.00 0 +ATOM 216 H 1 1 2.986 -0.046 4.880 0.00 0.00 0 +ATOM 217 O 1 1 -5.699 1.090 1.298 0.00 0.00 0 +ATOM 218 H 1 1 -5.655 1.260 0.343 0.00 0.00 0 +ATOM 219 H 1 1 -6.506 1.540 1.568 0.00 0.00 0 +ATOM 220 O 1 1 -3.230 2.392 2.320 0.00 0.00 0 +ATOM 221 H 1 1 -3.965 1.774 2.380 0.00 0.00 0 +ATOM 222 H 1 1 -2.446 1.927 1.940 0.00 0.00 0 +ATOM 223 O 1 1 -5.740 1.495 5.843 0.00 0.00 0 +ATOM 224 H 1 1 -5.790 0.490 5.691 0.00 0.00 0 +ATOM 225 H 1 1 -6.494 1.725 5.243 0.00 0.00 0 +ATOM 226 O 1 1 -2.911 2.520 5.235 0.00 0.00 0 +ATOM 227 H 1 1 -2.921 2.293 4.288 0.00 0.00 0 +ATOM 228 H 1 1 -3.829 2.350 5.521 0.00 0.00 0 +ATOM 229 O 1 1 -3.346 5.054 1.188 0.00 0.00 0 +ATOM 230 H 1 1 -3.352 4.866 0.253 0.00 0.00 0 +ATOM 231 H 1 1 -3.349 4.134 1.519 0.00 0.00 0 +ATOM 232 O 1 1 -5.727 6.626 2.039 0.00 0.00 0 +ATOM 233 H 1 1 -4.925 6.164 1.724 0.00 0.00 0 +ATOM 234 H 1 1 -5.615 6.512 3.012 0.00 0.00 0 +ATOM 235 O 1 1 -3.266 5.302 5.945 0.00 0.00 0 +ATOM 236 H 1 1 -3.502 5.209 6.974 0.00 0.00 0 +ATOM 237 H 1 1 -3.250 4.422 5.616 0.00 0.00 0 +ATOM 238 O 1 1 -5.525 6.443 4.864 0.00 0.00 0 +ATOM 239 H 1 1 -5.576 7.334 5.225 0.00 0.00 0 +ATOM 240 H 1 1 -4.870 5.889 5.407 0.00 0.00 0 +ATOM 241 O 1 1 -1.140 0.769 1.446 0.00 0.00 0 +ATOM 242 H 1 1 -1.037 0.913 0.477 0.00 0.00 0 +ATOM 243 H 1 1 -0.526 1.402 1.909 0.00 0.00 0 +ATOM 244 O 1 1 1.143 2.177 2.143 0.00 0.00 0 +ATOM 245 H 1 1 1.248 2.408 3.132 0.00 0.00 0 +ATOM 246 H 1 1 2.088 1.777 2.066 0.00 0.00 0 +ATOM 247 O 1 1 -0.708 1.425 6.033 0.00 0.00 0 +ATOM 248 H 1 1 -1.565 1.706 5.656 0.00 0.00 0 +ATOM 249 H 1 1 -0.164 2.173 5.738 0.00 0.00 0 +ATOM 250 O 1 1 1.411 2.973 4.703 0.00 0.00 0 +ATOM 251 H 1 1 1.431 3.866 5.160 0.00 0.00 0 +ATOM 252 H 1 1 1.825 2.463 5.407 0.00 0.00 0 +ATOM 253 O 1 1 1.112 4.867 1.316 0.00 0.00 0 +ATOM 254 H 1 1 1.203 3.910 1.513 0.00 0.00 0 +ATOM 255 H 1 1 0.287 5.285 1.606 0.00 0.00 0 +ATOM 256 O 1 1 -1.056 6.109 2.299 0.00 0.00 0 +ATOM 257 H 1 1 -1.794 5.595 1.876 0.00 0.00 0 +ATOM 258 H 1 1 -0.967 6.035 3.281 0.00 0.00 0 +ATOM 259 O 1 1 1.539 5.103 6.138 0.00 0.00 0 +ATOM 260 H 1 1 1.408 5.075 7.103 0.00 0.00 0 +ATOM 261 H 1 1 2.177 5.867 6.357 0.00 0.00 0 +ATOM 262 O 1 1 -0.936 6.547 5.061 0.00 0.00 0 +ATOM 263 H 1 1 -1.378 5.777 5.404 0.00 0.00 0 +ATOM 264 H 1 1 -0.025 6.336 5.015 0.00 0.00 0 +ATOM 265 O 1 1 3.392 0.803 1.464 0.00 0.00 0 +ATOM 266 H 1 1 3.396 0.882 0.540 0.00 0.00 0 +ATOM 267 H 1 1 3.247 -0.180 1.539 0.00 0.00 0 +ATOM 268 O 1 1 5.647 2.438 1.998 0.00 0.00 0 +ATOM 269 H 1 1 4.841 1.988 1.759 0.00 0.00 0 +ATOM 270 H 1 1 5.464 3.384 1.874 0.00 0.00 0 +ATOM 271 O 1 1 3.410 1.649 6.253 0.00 0.00 0 +ATOM 272 H 1 1 3.544 1.714 7.268 0.00 0.00 0 +ATOM 273 H 1 1 4.193 1.996 5.798 0.00 0.00 0 +ATOM 274 O 1 1 5.465 2.421 4.668 0.00 0.00 0 +ATOM 275 H 1 1 5.348 2.605 3.695 0.00 0.00 0 +ATOM 276 H 1 1 5.301 3.323 5.061 0.00 0.00 0 +ATOM 277 O 1 1 5.581 5.258 1.514 0.00 0.00 0 +ATOM 278 H 1 1 5.630 5.544 0.512 0.00 0.00 0 +ATOM 279 H 1 1 6.504 5.566 1.747 0.00 0.00 0 +ATOM 280 O 1 1 3.351 6.499 2.694 0.00 0.00 0 +ATOM 281 H 1 1 2.701 5.926 2.281 0.00 0.00 0 +ATOM 282 H 1 1 4.337 6.295 2.371 0.00 0.00 0 +ATOM 283 O 1 1 6.039 4.946 5.992 0.00 0.00 0 +ATOM 284 H 1 1 5.851 5.162 6.913 0.00 0.00 0 +ATOM 285 H 1 1 6.707 5.525 5.659 0.00 0.00 0 +ATOM 286 O 1 1 3.718 6.893 5.540 0.00 0.00 0 +ATOM 287 H 1 1 3.586 6.953 4.575 0.00 0.00 0 +ATOM 288 H 1 1 4.487 6.467 5.860 0.00 0.00 0 +END +TITLE Step: 20 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.725 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.563 -6.232 -5.666 0.00 0.00 0 +ATOM 2 H 1 1 -4.947 -5.894 -4.980 0.00 0.00 0 +ATOM 3 H 1 1 -6.485 -5.955 -5.385 0.00 0.00 0 +ATOM 4 O 1 1 -3.435 -4.869 -4.859 0.00 0.00 0 +ATOM 5 H 1 1 -3.248 -4.836 -3.881 0.00 0.00 0 +ATOM 6 H 1 1 -3.320 -3.933 -5.116 0.00 0.00 0 +ATOM 7 O 1 1 -5.394 -5.856 -1.809 0.00 0.00 0 +ATOM 8 H 1 1 -6.510 -5.511 -2.163 0.00 0.00 0 +ATOM 9 H 1 1 -5.643 -6.065 -0.971 0.00 0.00 0 +ATOM 10 O 1 1 -2.766 -5.163 -2.188 0.00 0.00 0 +ATOM 11 H 1 1 -3.732 -5.280 -2.066 0.00 0.00 0 +ATOM 12 H 1 1 -2.714 -4.258 -1.853 0.00 0.00 0 +ATOM 13 O 1 1 -3.217 -2.529 -6.116 0.00 0.00 0 +ATOM 14 H 1 1 -2.362 -2.033 -5.891 0.00 0.00 0 +ATOM 15 H 1 1 -3.414 -2.357 -7.050 0.00 0.00 0 +ATOM 16 O 1 1 -5.813 -1.903 -4.872 0.00 0.00 0 +ATOM 17 H 1 1 -4.786 -2.122 -5.281 0.00 0.00 0 +ATOM 18 H 1 1 -5.581 -1.519 -3.760 0.00 0.00 0 +ATOM 19 O 1 1 -2.949 -2.586 -1.433 0.00 0.00 0 +ATOM 20 H 1 1 -2.336 -1.938 -1.777 0.00 0.00 0 +ATOM 21 H 1 1 -2.934 -2.454 -0.432 0.00 0.00 0 +ATOM 22 O 1 1 -5.418 -1.458 -2.297 0.00 0.00 0 +ATOM 23 H 1 1 -4.560 -1.788 -1.816 0.00 0.00 0 +ATOM 24 H 1 1 -6.080 -1.993 -1.907 0.00 0.00 0 +ATOM 25 O 1 1 -1.353 -6.338 -6.183 0.00 0.00 0 +ATOM 26 H 1 1 -2.186 -5.931 -5.737 0.00 0.00 0 +ATOM 27 H 1 1 -1.511 -6.246 -7.102 0.00 0.00 0 +ATOM 28 O 1 1 1.126 -5.350 -5.276 0.00 0.00 0 +ATOM 29 H 1 1 0.290 -5.662 -5.506 0.00 0.00 0 +ATOM 30 H 1 1 0.920 -5.152 -4.379 0.00 0.00 0 +ATOM 31 O 1 1 -0.920 -6.829 -1.074 0.00 0.00 0 +ATOM 32 H 1 1 -1.511 -6.126 -1.168 0.00 0.00 0 +ATOM 33 H 1 1 -0.846 -6.809 -0.037 0.00 0.00 0 +ATOM 34 O 1 1 0.797 -5.122 -2.603 0.00 0.00 0 +ATOM 35 H 1 1 0.211 -5.655 -2.230 0.00 0.00 0 +ATOM 36 H 1 1 1.595 -5.421 -2.186 0.00 0.00 0 +ATOM 37 O 1 1 1.495 -2.604 -5.967 0.00 0.00 0 +ATOM 38 H 1 1 1.604 -3.593 -5.756 0.00 0.00 0 +ATOM 39 H 1 1 1.564 -2.575 -6.941 0.00 0.00 0 +ATOM 40 O 1 1 -0.812 -1.356 -5.093 0.00 0.00 0 +ATOM 41 H 1 1 0.064 -1.674 -5.232 0.00 0.00 0 +ATOM 42 H 1 1 -0.878 -1.095 -4.168 0.00 0.00 0 +ATOM 43 O 1 1 0.927 -2.601 -1.238 0.00 0.00 0 +ATOM 44 H 1 1 0.764 -3.424 -1.495 0.00 0.00 0 +ATOM 45 H 1 1 1.798 -2.420 -1.697 0.00 0.00 0 +ATOM 46 O 1 1 -1.085 -1.023 -2.346 0.00 0.00 0 +ATOM 47 H 1 1 -0.199 -1.526 -1.740 0.00 0.00 0 +ATOM 48 H 1 1 -1.195 -0.236 -1.913 0.00 0.00 0 +ATOM 49 O 1 1 3.267 -6.800 -6.185 0.00 0.00 0 +ATOM 50 H 1 1 2.346 -6.396 -5.959 0.00 0.00 0 +ATOM 51 H 1 1 3.336 -6.527 -7.049 0.00 0.00 0 +ATOM 52 O 1 1 5.460 -5.622 -5.079 0.00 0.00 0 +ATOM 53 H 1 1 4.494 -6.156 -5.565 0.00 0.00 0 +ATOM 54 H 1 1 5.342 -4.704 -5.318 0.00 0.00 0 +ATOM 55 O 1 1 3.085 -6.080 -1.286 0.00 0.00 0 +ATOM 56 H 1 1 3.181 -6.992 -1.699 0.00 0.00 0 +ATOM 57 H 1 1 3.133 -6.316 -0.338 0.00 0.00 0 +ATOM 58 O 1 1 5.513 -5.269 -2.400 0.00 0.00 0 +ATOM 59 H 1 1 5.279 -5.343 -3.302 0.00 0.00 0 +ATOM 60 H 1 1 4.618 -5.526 -1.965 0.00 0.00 0 +ATOM 61 O 1 1 5.577 -2.861 -5.837 0.00 0.00 0 +ATOM 62 H 1 1 6.453 -2.450 -5.394 0.00 0.00 0 +ATOM 63 H 1 1 4.908 -2.156 -5.706 0.00 0.00 0 +ATOM 64 O 1 1 3.631 -1.247 -4.656 0.00 0.00 0 +ATOM 65 H 1 1 3.162 -1.897 -5.029 0.00 0.00 0 +ATOM 66 H 1 1 3.714 -1.567 -3.713 0.00 0.00 0 +ATOM 67 O 1 1 5.680 -2.647 -1.454 0.00 0.00 0 +ATOM 68 H 1 1 5.623 -3.721 -1.555 0.00 0.00 0 +ATOM 69 H 1 1 5.835 -2.623 -0.476 0.00 0.00 0 +ATOM 70 O 1 1 3.285 -1.473 -2.189 0.00 0.00 0 +ATOM 71 H 1 1 4.071 -1.835 -1.745 0.00 0.00 0 +ATOM 72 H 1 1 3.579 -0.520 -2.147 0.00 0.00 0 +ATOM 73 O 1 1 -5.767 1.275 -6.036 0.00 0.00 0 +ATOM 74 H 1 1 -6.021 0.408 -5.780 0.00 0.00 0 +ATOM 75 H 1 1 -5.596 1.260 -6.991 0.00 0.00 0 +ATOM 76 O 1 1 -3.655 2.593 -5.175 0.00 0.00 0 +ATOM 77 H 1 1 -4.503 2.115 -5.341 0.00 0.00 0 +ATOM 78 H 1 1 -3.050 1.976 -5.556 0.00 0.00 0 +ATOM 79 O 1 1 -5.586 1.188 -1.521 0.00 0.00 0 +ATOM 80 H 1 1 -5.662 0.314 -1.859 0.00 0.00 0 +ATOM 81 H 1 1 -6.470 1.645 -1.629 0.00 0.00 0 +ATOM 82 O 1 1 -3.358 2.519 -2.549 0.00 0.00 0 +ATOM 83 H 1 1 -3.604 2.624 -3.511 0.00 0.00 0 +ATOM 84 H 1 1 -4.193 2.263 -2.152 0.00 0.00 0 +ATOM 85 O 1 1 -3.561 5.394 -5.748 0.00 0.00 0 +ATOM 86 H 1 1 -3.620 4.279 -5.379 0.00 0.00 0 +ATOM 87 H 1 1 -4.082 5.924 -5.202 0.00 0.00 0 +ATOM 88 O 1 1 -5.831 6.970 -4.622 0.00 0.00 0 +ATOM 89 H 1 1 -5.621 8.069 -4.800 0.00 0.00 0 +ATOM 90 H 1 1 -5.675 6.817 -3.685 0.00 0.00 0 +ATOM 91 O 1 1 -3.431 5.001 -1.439 0.00 0.00 0 +ATOM 92 H 1 1 -3.392 4.171 -1.824 0.00 0.00 0 +ATOM 93 H 1 1 -2.658 5.495 -1.862 0.00 0.00 0 +ATOM 94 O 1 1 -5.536 6.859 -1.867 0.00 0.00 0 +ATOM 95 H 1 1 -5.276 7.698 -1.668 0.00 0.00 0 +ATOM 96 H 1 1 -4.702 6.229 -1.629 0.00 0.00 0 +ATOM 97 O 1 1 -1.381 1.160 -6.089 0.00 0.00 0 +ATOM 98 H 1 1 -1.218 0.289 -5.810 0.00 0.00 0 +ATOM 99 H 1 1 -1.154 1.073 -6.998 0.00 0.00 0 +ATOM 100 O 1 1 1.012 2.225 -5.128 0.00 0.00 0 +ATOM 101 H 1 1 0.119 1.839 -5.514 0.00 0.00 0 +ATOM 102 H 1 1 1.174 3.090 -5.603 0.00 0.00 0 +ATOM 103 O 1 1 -1.246 1.510 -1.247 0.00 0.00 0 +ATOM 104 H 1 1 -2.025 1.985 -1.696 0.00 0.00 0 +ATOM 105 H 1 1 -0.496 1.902 -1.641 0.00 0.00 0 +ATOM 106 O 1 1 1.065 2.665 -2.447 0.00 0.00 0 +ATOM 107 H 1 1 0.947 2.562 -3.407 0.00 0.00 0 +ATOM 108 H 1 1 1.433 3.644 -2.334 0.00 0.00 0 +ATOM 109 O 1 1 1.367 4.947 -5.906 0.00 0.00 0 +ATOM 110 H 1 1 0.633 5.516 -5.710 0.00 0.00 0 +ATOM 111 H 1 1 2.111 5.558 -5.583 0.00 0.00 0 +ATOM 112 O 1 1 -1.196 6.641 -5.336 0.00 0.00 0 +ATOM 113 H 1 1 -1.256 7.483 -5.638 0.00 0.00 0 +ATOM 114 H 1 1 -2.016 6.192 -5.465 0.00 0.00 0 +ATOM 115 O 1 1 1.262 5.611 -1.466 0.00 0.00 0 +ATOM 116 H 1 1 0.362 6.029 -1.469 0.00 0.00 0 +ATOM 117 H 1 1 1.187 5.117 -0.552 0.00 0.00 0 +ATOM 118 O 1 1 -1.397 6.473 -2.259 0.00 0.00 0 +ATOM 119 H 1 1 -1.520 7.494 -1.846 0.00 0.00 0 +ATOM 120 H 1 1 -0.918 6.679 -3.108 0.00 0.00 0 +ATOM 121 O 1 1 3.535 1.287 -5.723 0.00 0.00 0 +ATOM 122 H 1 1 3.577 0.395 -5.386 0.00 0.00 0 +ATOM 123 H 1 1 2.577 1.534 -5.342 0.00 0.00 0 +ATOM 124 O 1 1 5.712 2.950 -4.826 0.00 0.00 0 +ATOM 125 H 1 1 6.263 2.396 -5.337 0.00 0.00 0 +ATOM 126 H 1 1 4.896 2.523 -5.125 0.00 0.00 0 +ATOM 127 O 1 1 3.625 1.324 -1.270 0.00 0.00 0 +ATOM 128 H 1 1 2.937 1.766 -1.603 0.00 0.00 0 +ATOM 129 H 1 1 4.318 1.862 -1.462 0.00 0.00 0 +ATOM 130 O 1 1 5.941 2.908 -2.031 0.00 0.00 0 +ATOM 131 H 1 1 5.824 2.972 -3.041 0.00 0.00 0 +ATOM 132 H 1 1 5.896 3.897 -1.843 0.00 0.00 0 +ATOM 133 O 1 1 5.924 5.378 -6.056 0.00 0.00 0 +ATOM 134 H 1 1 6.597 5.955 -5.463 0.00 0.00 0 +ATOM 135 H 1 1 6.220 4.466 -5.664 0.00 0.00 0 +ATOM 136 O 1 1 3.459 6.373 -5.004 0.00 0.00 0 +ATOM 137 H 1 1 3.393 7.260 -5.266 0.00 0.00 0 +ATOM 138 H 1 1 4.332 6.073 -5.567 0.00 0.00 0 +ATOM 139 O 1 1 5.507 5.795 -1.142 0.00 0.00 0 +ATOM 140 H 1 1 6.366 6.105 -1.478 0.00 0.00 0 +ATOM 141 H 1 1 4.943 6.215 -1.697 0.00 0.00 0 +ATOM 142 O 1 1 3.523 7.055 -2.459 0.00 0.00 0 +ATOM 143 H 1 1 2.776 6.587 -2.174 0.00 0.00 0 +ATOM 144 H 1 1 3.686 6.627 -3.370 0.00 0.00 0 +ATOM 145 O 1 1 -5.826 -6.459 0.997 0.00 0.00 0 +ATOM 146 H 1 1 -6.575 -6.114 1.429 0.00 0.00 0 +ATOM 147 H 1 1 -5.841 -7.306 1.340 0.00 0.00 0 +ATOM 148 O 1 1 -3.709 -5.246 1.938 0.00 0.00 0 +ATOM 149 H 1 1 -4.511 -5.538 1.508 0.00 0.00 0 +ATOM 150 H 1 1 -3.074 -6.172 1.904 0.00 0.00 0 +ATOM 151 O 1 1 -5.526 -6.360 6.149 0.00 0.00 0 +ATOM 152 H 1 1 -5.685 -6.174 7.077 0.00 0.00 0 +ATOM 153 H 1 1 -6.112 -5.593 5.694 0.00 0.00 0 +ATOM 154 O 1 1 -3.902 -4.874 4.937 0.00 0.00 0 +ATOM 155 H 1 1 -3.969 -5.044 4.017 0.00 0.00 0 +ATOM 156 H 1 1 -4.418 -5.547 5.390 0.00 0.00 0 +ATOM 157 O 1 1 -3.391 -2.629 1.192 0.00 0.00 0 +ATOM 158 H 1 1 -3.335 -3.702 1.481 0.00 0.00 0 +ATOM 159 H 1 1 -2.673 -2.169 1.802 0.00 0.00 0 +ATOM 160 O 1 1 -5.810 -1.568 2.258 0.00 0.00 0 +ATOM 161 H 1 1 -4.991 -1.992 1.994 0.00 0.00 0 +ATOM 162 H 1 1 -5.714 -0.694 1.784 0.00 0.00 0 +ATOM 163 O 1 1 -3.350 -2.281 5.817 0.00 0.00 0 +ATOM 164 H 1 1 -3.475 -3.270 5.544 0.00 0.00 0 +ATOM 165 H 1 1 -2.559 -1.886 5.379 0.00 0.00 0 +ATOM 166 O 1 1 -5.684 -1.009 4.829 0.00 0.00 0 +ATOM 167 H 1 1 -5.767 -1.291 3.808 0.00 0.00 0 +ATOM 168 H 1 1 -4.858 -1.367 5.033 0.00 0.00 0 +ATOM 169 O 1 1 -1.855 -7.055 1.849 0.00 0.00 0 +ATOM 170 H 1 1 -1.023 -6.714 2.242 0.00 0.00 0 +ATOM 171 H 1 1 -1.729 -8.056 1.971 0.00 0.00 0 +ATOM 172 O 1 1 1.068 -5.601 2.531 0.00 0.00 0 +ATOM 173 H 1 1 1.014 -5.399 3.425 0.00 0.00 0 +ATOM 174 H 1 1 1.876 -5.952 2.356 0.00 0.00 0 +ATOM 175 O 1 1 -1.512 -6.371 5.593 0.00 0.00 0 +ATOM 176 H 1 1 -2.424 -6.038 5.359 0.00 0.00 0 +ATOM 177 H 1 1 -1.476 -7.391 5.508 0.00 0.00 0 +ATOM 178 O 1 1 0.796 -5.151 5.114 0.00 0.00 0 +ATOM 179 H 1 1 -0.104 -5.504 5.402 0.00 0.00 0 +ATOM 180 H 1 1 0.737 -4.344 5.572 0.00 0.00 0 +ATOM 181 O 1 1 1.059 -2.817 1.485 0.00 0.00 0 +ATOM 182 H 1 1 1.221 -2.853 0.268 0.00 0.00 0 +ATOM 183 H 1 1 0.855 -3.756 1.656 0.00 0.00 0 +ATOM 184 O 1 1 -1.323 -1.631 2.444 0.00 0.00 0 +ATOM 185 H 1 1 -0.711 -2.403 1.978 0.00 0.00 0 +ATOM 186 H 1 1 -1.135 -0.883 2.021 0.00 0.00 0 +ATOM 187 O 1 1 1.184 -2.579 6.145 0.00 0.00 0 +ATOM 188 H 1 1 0.370 -2.189 5.821 0.00 0.00 0 +ATOM 189 H 1 1 1.940 -2.054 5.616 0.00 0.00 0 +ATOM 190 O 1 1 -0.923 -1.229 5.153 0.00 0.00 0 +ATOM 191 H 1 1 -0.842 -1.123 4.237 0.00 0.00 0 +ATOM 192 H 1 1 -0.587 -0.181 5.687 0.00 0.00 0 +ATOM 193 O 1 1 3.327 -6.769 1.229 0.00 0.00 0 +ATOM 194 H 1 1 4.167 -6.657 1.675 0.00 0.00 0 +ATOM 195 H 1 1 3.165 -7.739 1.648 0.00 0.00 0 +ATOM 196 O 1 1 5.630 -5.439 2.182 0.00 0.00 0 +ATOM 197 H 1 1 5.564 -5.159 3.134 0.00 0.00 0 +ATOM 198 H 1 1 5.461 -4.517 1.690 0.00 0.00 0 +ATOM 199 O 1 1 3.300 -6.062 5.951 0.00 0.00 0 +ATOM 200 H 1 1 2.548 -5.814 5.533 0.00 0.00 0 +ATOM 201 H 1 1 3.497 -6.970 5.650 0.00 0.00 0 +ATOM 202 O 1 1 5.789 -4.928 4.961 0.00 0.00 0 +ATOM 203 H 1 1 5.007 -5.340 5.364 0.00 0.00 0 +ATOM 204 H 1 1 5.428 -4.083 4.994 0.00 0.00 0 +ATOM 205 O 1 1 5.561 -2.930 1.293 0.00 0.00 0 +ATOM 206 H 1 1 6.431 -2.642 1.761 0.00 0.00 0 +ATOM 207 H 1 1 4.940 -2.476 1.833 0.00 0.00 0 +ATOM 208 O 1 1 3.399 -1.920 2.372 0.00 0.00 0 +ATOM 209 H 1 1 2.512 -2.050 2.154 0.00 0.00 0 +ATOM 210 H 1 1 3.201 -1.624 3.246 0.00 0.00 0 +ATOM 211 O 1 1 5.417 -2.236 6.109 0.00 0.00 0 +ATOM 212 H 1 1 5.733 -2.465 7.061 0.00 0.00 0 +ATOM 213 H 1 1 6.231 -1.874 5.710 0.00 0.00 0 +ATOM 214 O 1 1 3.102 -1.009 4.896 0.00 0.00 0 +ATOM 215 H 1 1 3.872 -1.145 5.358 0.00 0.00 0 +ATOM 216 H 1 1 3.027 -0.035 4.937 0.00 0.00 0 +ATOM 217 O 1 1 -5.691 1.092 1.295 0.00 0.00 0 +ATOM 218 H 1 1 -5.641 1.194 0.384 0.00 0.00 0 +ATOM 219 H 1 1 -6.527 1.574 1.629 0.00 0.00 0 +ATOM 220 O 1 1 -3.235 2.391 2.312 0.00 0.00 0 +ATOM 221 H 1 1 -3.906 1.733 2.350 0.00 0.00 0 +ATOM 222 H 1 1 -2.483 1.882 1.926 0.00 0.00 0 +ATOM 223 O 1 1 -5.733 1.493 5.826 0.00 0.00 0 +ATOM 224 H 1 1 -5.815 0.524 5.623 0.00 0.00 0 +ATOM 225 H 1 1 -6.532 1.799 5.131 0.00 0.00 0 +ATOM 226 O 1 1 -2.923 2.524 5.222 0.00 0.00 0 +ATOM 227 H 1 1 -2.926 2.348 4.271 0.00 0.00 0 +ATOM 228 H 1 1 -3.949 2.276 5.535 0.00 0.00 0 +ATOM 229 O 1 1 -3.357 5.051 1.194 0.00 0.00 0 +ATOM 230 H 1 1 -3.427 4.862 0.201 0.00 0.00 0 +ATOM 231 H 1 1 -3.340 4.171 1.521 0.00 0.00 0 +ATOM 232 O 1 1 -5.723 6.619 2.033 0.00 0.00 0 +ATOM 233 H 1 1 -4.961 6.156 1.784 0.00 0.00 0 +ATOM 234 H 1 1 -5.618 6.475 2.991 0.00 0.00 0 +ATOM 235 O 1 1 -3.276 5.305 5.917 0.00 0.00 0 +ATOM 236 H 1 1 -3.416 5.166 7.076 0.00 0.00 0 +ATOM 237 H 1 1 -3.237 4.449 5.689 0.00 0.00 0 +ATOM 238 O 1 1 -5.526 6.444 4.842 0.00 0.00 0 +ATOM 239 H 1 1 -5.482 7.341 5.284 0.00 0.00 0 +ATOM 240 H 1 1 -4.788 5.981 5.449 0.00 0.00 0 +ATOM 241 O 1 1 -1.151 0.768 1.449 0.00 0.00 0 +ATOM 242 H 1 1 -1.101 0.983 0.572 0.00 0.00 0 +ATOM 243 H 1 1 -0.413 1.426 1.897 0.00 0.00 0 +ATOM 244 O 1 1 1.138 2.175 2.154 0.00 0.00 0 +ATOM 245 H 1 1 1.241 2.420 3.106 0.00 0.00 0 +ATOM 246 H 1 1 2.109 1.768 2.059 0.00 0.00 0 +ATOM 247 O 1 1 -0.711 1.418 6.027 0.00 0.00 0 +ATOM 248 H 1 1 -1.538 1.758 5.739 0.00 0.00 0 +ATOM 249 H 1 1 -0.167 2.159 5.766 0.00 0.00 0 +ATOM 250 O 1 1 1.426 2.965 4.699 0.00 0.00 0 +ATOM 251 H 1 1 1.472 3.883 5.148 0.00 0.00 0 +ATOM 252 H 1 1 1.846 2.485 5.364 0.00 0.00 0 +ATOM 253 O 1 1 1.128 4.867 1.299 0.00 0.00 0 +ATOM 254 H 1 1 1.086 3.880 1.526 0.00 0.00 0 +ATOM 255 H 1 1 0.230 5.240 1.676 0.00 0.00 0 +ATOM 256 O 1 1 -1.033 6.109 2.283 0.00 0.00 0 +ATOM 257 H 1 1 -1.876 5.608 2.000 0.00 0.00 0 +ATOM 258 H 1 1 -0.992 5.996 3.236 0.00 0.00 0 +ATOM 259 O 1 1 1.537 5.111 6.147 0.00 0.00 0 +ATOM 260 H 1 1 1.344 4.928 7.151 0.00 0.00 0 +ATOM 261 H 1 1 2.236 5.972 6.292 0.00 0.00 0 +ATOM 262 O 1 1 -0.947 6.536 5.053 0.00 0.00 0 +ATOM 263 H 1 1 -1.382 5.837 5.424 0.00 0.00 0 +ATOM 264 H 1 1 -0.003 6.306 5.052 0.00 0.00 0 +ATOM 265 O 1 1 3.384 0.806 1.455 0.00 0.00 0 +ATOM 266 H 1 1 3.435 0.850 0.461 0.00 0.00 0 +ATOM 267 H 1 1 3.293 -0.272 1.584 0.00 0.00 0 +ATOM 268 O 1 1 5.636 2.447 1.987 0.00 0.00 0 +ATOM 269 H 1 1 4.801 2.059 1.785 0.00 0.00 0 +ATOM 270 H 1 1 5.486 3.375 1.844 0.00 0.00 0 +ATOM 271 O 1 1 3.393 1.657 6.261 0.00 0.00 0 +ATOM 272 H 1 1 3.601 1.694 7.167 0.00 0.00 0 +ATOM 273 H 1 1 4.214 1.989 5.777 0.00 0.00 0 +ATOM 274 O 1 1 5.468 2.430 4.674 0.00 0.00 0 +ATOM 275 H 1 1 5.388 2.597 3.779 0.00 0.00 0 +ATOM 276 H 1 1 5.387 3.348 5.014 0.00 0.00 0 +ATOM 277 O 1 1 5.575 5.253 1.508 0.00 0.00 0 +ATOM 278 H 1 1 5.602 5.549 0.391 0.00 0.00 0 +ATOM 279 H 1 1 6.457 5.583 1.808 0.00 0.00 0 +ATOM 280 O 1 1 3.355 6.514 2.686 0.00 0.00 0 +ATOM 281 H 1 1 2.774 5.891 2.252 0.00 0.00 0 +ATOM 282 H 1 1 4.072 6.219 2.376 0.00 0.00 0 +ATOM 283 O 1 1 6.028 4.936 5.973 0.00 0.00 0 +ATOM 284 H 1 1 5.913 5.147 6.888 0.00 0.00 0 +ATOM 285 H 1 1 6.725 5.540 5.684 0.00 0.00 0 +ATOM 286 O 1 1 3.708 6.907 5.527 0.00 0.00 0 +ATOM 287 H 1 1 3.624 6.856 4.521 0.00 0.00 0 +ATOM 288 H 1 1 4.498 6.463 5.772 0.00 0.00 0 +END +TITLE Step: 30 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.680 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.561 -6.231 -5.624 0.00 0.00 0 +ATOM 2 H 1 1 -4.899 -5.780 -5.047 0.00 0.00 0 +ATOM 3 H 1 1 -6.477 -5.892 -5.399 0.00 0.00 0 +ATOM 4 O 1 1 -3.431 -4.866 -4.844 0.00 0.00 0 +ATOM 5 H 1 1 -3.228 -4.819 -3.878 0.00 0.00 0 +ATOM 6 H 1 1 -3.358 -3.951 -5.176 0.00 0.00 0 +ATOM 7 O 1 1 -5.396 -5.862 -1.811 0.00 0.00 0 +ATOM 8 H 1 1 -6.399 -5.562 -2.144 0.00 0.00 0 +ATOM 9 H 1 1 -5.667 -5.963 -0.887 0.00 0.00 0 +ATOM 10 O 1 1 -2.768 -5.158 -2.184 0.00 0.00 0 +ATOM 11 H 1 1 -3.715 -5.289 -1.973 0.00 0.00 0 +ATOM 12 H 1 1 -2.812 -4.218 -1.855 0.00 0.00 0 +ATOM 13 O 1 1 -3.218 -2.528 -6.085 0.00 0.00 0 +ATOM 14 H 1 1 -2.368 -2.128 -5.901 0.00 0.00 0 +ATOM 15 H 1 1 -3.355 -2.341 -7.038 0.00 0.00 0 +ATOM 16 O 1 1 -5.820 -1.902 -4.865 0.00 0.00 0 +ATOM 17 H 1 1 -4.850 -2.086 -5.148 0.00 0.00 0 +ATOM 18 H 1 1 -5.553 -1.599 -3.800 0.00 0.00 0 +ATOM 19 O 1 1 -2.951 -2.599 -1.440 0.00 0.00 0 +ATOM 20 H 1 1 -2.331 -1.910 -1.739 0.00 0.00 0 +ATOM 21 H 1 1 -2.951 -2.368 -0.492 0.00 0.00 0 +ATOM 22 O 1 1 -5.407 -1.445 -2.281 0.00 0.00 0 +ATOM 23 H 1 1 -4.621 -1.818 -1.862 0.00 0.00 0 +ATOM 24 H 1 1 -6.158 -1.989 -1.939 0.00 0.00 0 +ATOM 25 O 1 1 -1.354 -6.341 -6.134 0.00 0.00 0 +ATOM 26 H 1 1 -2.161 -5.926 -5.765 0.00 0.00 0 +ATOM 27 H 1 1 -1.500 -6.166 -7.136 0.00 0.00 0 +ATOM 28 O 1 1 1.128 -5.347 -5.262 0.00 0.00 0 +ATOM 29 H 1 1 0.250 -5.698 -5.473 0.00 0.00 0 +ATOM 30 H 1 1 0.837 -5.218 -4.307 0.00 0.00 0 +ATOM 31 O 1 1 -0.905 -6.832 -1.064 0.00 0.00 0 +ATOM 32 H 1 1 -1.589 -6.119 -1.236 0.00 0.00 0 +ATOM 33 H 1 1 -0.893 -6.819 -0.130 0.00 0.00 0 +ATOM 34 O 1 1 0.791 -5.121 -2.598 0.00 0.00 0 +ATOM 35 H 1 1 0.154 -5.741 -2.197 0.00 0.00 0 +ATOM 36 H 1 1 1.598 -5.390 -2.187 0.00 0.00 0 +ATOM 37 O 1 1 1.496 -2.588 -5.945 0.00 0.00 0 +ATOM 38 H 1 1 1.574 -3.569 -5.880 0.00 0.00 0 +ATOM 39 H 1 1 1.390 -2.628 -6.965 0.00 0.00 0 +ATOM 40 O 1 1 -0.819 -1.351 -5.085 0.00 0.00 0 +ATOM 41 H 1 1 0.076 -1.744 -5.225 0.00 0.00 0 +ATOM 42 H 1 1 -0.878 -1.107 -4.141 0.00 0.00 0 +ATOM 43 O 1 1 0.935 -2.624 -1.241 0.00 0.00 0 +ATOM 44 H 1 1 0.722 -3.522 -1.573 0.00 0.00 0 +ATOM 45 H 1 1 1.780 -2.282 -1.668 0.00 0.00 0 +ATOM 46 O 1 1 -1.077 -1.036 -2.329 0.00 0.00 0 +ATOM 47 H 1 1 -0.247 -1.495 -1.857 0.00 0.00 0 +ATOM 48 H 1 1 -1.196 -0.103 -1.949 0.00 0.00 0 +ATOM 49 O 1 1 3.262 -6.806 -6.158 0.00 0.00 0 +ATOM 50 H 1 1 2.417 -6.337 -5.913 0.00 0.00 0 +ATOM 51 H 1 1 3.338 -6.500 -7.100 0.00 0.00 0 +ATOM 52 O 1 1 5.454 -5.628 -5.074 0.00 0.00 0 +ATOM 53 H 1 1 4.565 -6.085 -5.481 0.00 0.00 0 +ATOM 54 H 1 1 5.412 -4.683 -5.347 0.00 0.00 0 +ATOM 55 O 1 1 3.088 -6.100 -1.290 0.00 0.00 0 +ATOM 56 H 1 1 3.198 -6.988 -1.653 0.00 0.00 0 +ATOM 57 H 1 1 3.190 -6.298 -0.258 0.00 0.00 0 +ATOM 58 O 1 1 5.513 -5.270 -2.381 0.00 0.00 0 +ATOM 59 H 1 1 5.287 -5.390 -3.359 0.00 0.00 0 +ATOM 60 H 1 1 4.623 -5.565 -2.011 0.00 0.00 0 +ATOM 61 O 1 1 5.572 -2.857 -5.823 0.00 0.00 0 +ATOM 62 H 1 1 6.435 -2.400 -5.335 0.00 0.00 0 +ATOM 63 H 1 1 4.981 -2.162 -5.574 0.00 0.00 0 +ATOM 64 O 1 1 3.665 -1.230 -4.666 0.00 0.00 0 +ATOM 65 H 1 1 3.063 -1.986 -4.900 0.00 0.00 0 +ATOM 66 H 1 1 3.585 -1.534 -3.733 0.00 0.00 0 +ATOM 67 O 1 1 5.681 -2.652 -1.448 0.00 0.00 0 +ATOM 68 H 1 1 5.717 -3.628 -1.567 0.00 0.00 0 +ATOM 69 H 1 1 5.806 -2.609 -0.484 0.00 0.00 0 +ATOM 70 O 1 1 3.289 -1.482 -2.184 0.00 0.00 0 +ATOM 71 H 1 1 4.185 -1.643 -1.665 0.00 0.00 0 +ATOM 72 H 1 1 3.615 -0.589 -2.089 0.00 0.00 0 +ATOM 73 O 1 1 -5.772 1.282 -6.017 0.00 0.00 0 +ATOM 74 H 1 1 -5.971 0.370 -5.802 0.00 0.00 0 +ATOM 75 H 1 1 -5.655 1.278 -7.009 0.00 0.00 0 +ATOM 76 O 1 1 -3.654 2.600 -5.138 0.00 0.00 0 +ATOM 77 H 1 1 -4.551 2.122 -5.369 0.00 0.00 0 +ATOM 78 H 1 1 -3.056 1.974 -5.473 0.00 0.00 0 +ATOM 79 O 1 1 -5.590 1.198 -1.521 0.00 0.00 0 +ATOM 80 H 1 1 -5.697 0.303 -1.887 0.00 0.00 0 +ATOM 81 H 1 1 -6.444 1.680 -1.727 0.00 0.00 0 +ATOM 82 O 1 1 -3.358 2.519 -2.528 0.00 0.00 0 +ATOM 83 H 1 1 -3.657 2.590 -3.470 0.00 0.00 0 +ATOM 84 H 1 1 -4.240 2.220 -2.312 0.00 0.00 0 +ATOM 85 O 1 1 -3.543 5.387 -5.729 0.00 0.00 0 +ATOM 86 H 1 1 -3.683 4.409 -5.373 0.00 0.00 0 +ATOM 87 H 1 1 -4.174 5.894 -5.085 0.00 0.00 0 +ATOM 88 O 1 1 -5.817 6.980 -4.613 0.00 0.00 0 +ATOM 89 H 1 1 -5.644 7.961 -4.900 0.00 0.00 0 +ATOM 90 H 1 1 -5.666 6.882 -3.625 0.00 0.00 0 +ATOM 91 O 1 1 -3.423 5.007 -1.444 0.00 0.00 0 +ATOM 92 H 1 1 -3.309 4.097 -1.799 0.00 0.00 0 +ATOM 93 H 1 1 -2.623 5.518 -1.889 0.00 0.00 0 +ATOM 94 O 1 1 -5.529 6.853 -1.868 0.00 0.00 0 +ATOM 95 H 1 1 -5.183 7.716 -1.643 0.00 0.00 0 +ATOM 96 H 1 1 -4.732 6.318 -1.649 0.00 0.00 0 +ATOM 97 O 1 1 -1.387 1.164 -6.083 0.00 0.00 0 +ATOM 98 H 1 1 -1.271 0.258 -5.775 0.00 0.00 0 +ATOM 99 H 1 1 -1.120 1.157 -7.012 0.00 0.00 0 +ATOM 100 O 1 1 1.017 2.210 -5.125 0.00 0.00 0 +ATOM 101 H 1 1 0.102 1.966 -5.517 0.00 0.00 0 +ATOM 102 H 1 1 1.065 3.057 -5.653 0.00 0.00 0 +ATOM 103 O 1 1 -1.240 1.510 -1.233 0.00 0.00 0 +ATOM 104 H 1 1 -1.957 1.975 -1.783 0.00 0.00 0 +ATOM 105 H 1 1 -0.510 2.002 -1.635 0.00 0.00 0 +ATOM 106 O 1 1 1.075 2.673 -2.451 0.00 0.00 0 +ATOM 107 H 1 1 0.960 2.564 -3.400 0.00 0.00 0 +ATOM 108 H 1 1 1.381 3.566 -2.404 0.00 0.00 0 +ATOM 109 O 1 1 1.353 4.954 -5.897 0.00 0.00 0 +ATOM 110 H 1 1 0.681 5.554 -5.604 0.00 0.00 0 +ATOM 111 H 1 1 2.084 5.514 -5.540 0.00 0.00 0 +ATOM 112 O 1 1 -1.175 6.642 -5.327 0.00 0.00 0 +ATOM 113 H 1 1 -1.337 7.558 -5.618 0.00 0.00 0 +ATOM 114 H 1 1 -2.057 6.170 -5.505 0.00 0.00 0 +ATOM 115 O 1 1 1.246 5.597 -1.462 0.00 0.00 0 +ATOM 116 H 1 1 0.378 5.984 -1.494 0.00 0.00 0 +ATOM 117 H 1 1 1.198 5.168 -0.592 0.00 0.00 0 +ATOM 118 O 1 1 -1.391 6.474 -2.240 0.00 0.00 0 +ATOM 119 H 1 1 -1.409 7.473 -1.883 0.00 0.00 0 +ATOM 120 H 1 1 -0.978 6.743 -3.066 0.00 0.00 0 +ATOM 121 O 1 1 3.532 1.295 -5.714 0.00 0.00 0 +ATOM 122 H 1 1 3.442 0.357 -5.334 0.00 0.00 0 +ATOM 123 H 1 1 2.576 1.440 -5.326 0.00 0.00 0 +ATOM 124 O 1 1 5.721 2.946 -4.799 0.00 0.00 0 +ATOM 125 H 1 1 6.255 2.348 -5.343 0.00 0.00 0 +ATOM 126 H 1 1 4.961 2.474 -5.131 0.00 0.00 0 +ATOM 127 O 1 1 3.629 1.315 -1.256 0.00 0.00 0 +ATOM 128 H 1 1 2.804 1.843 -1.638 0.00 0.00 0 +ATOM 129 H 1 1 4.454 1.891 -1.475 0.00 0.00 0 +ATOM 130 O 1 1 5.927 2.909 -2.042 0.00 0.00 0 +ATOM 131 H 1 1 5.851 2.944 -3.019 0.00 0.00 0 +ATOM 132 H 1 1 5.909 3.839 -1.797 0.00 0.00 0 +ATOM 133 O 1 1 5.928 5.376 -6.034 0.00 0.00 0 +ATOM 134 H 1 1 6.590 5.929 -5.519 0.00 0.00 0 +ATOM 135 H 1 1 6.177 4.514 -5.618 0.00 0.00 0 +ATOM 136 O 1 1 3.450 6.369 -5.002 0.00 0.00 0 +ATOM 137 H 1 1 3.487 7.306 -5.335 0.00 0.00 0 +ATOM 138 H 1 1 4.234 6.198 -5.569 0.00 0.00 0 +ATOM 139 O 1 1 5.527 5.804 -1.124 0.00 0.00 0 +ATOM 140 H 1 1 6.335 6.151 -1.520 0.00 0.00 0 +ATOM 141 H 1 1 4.820 6.281 -1.665 0.00 0.00 0 +ATOM 142 O 1 1 3.537 7.055 -2.442 0.00 0.00 0 +ATOM 143 H 1 1 2.711 6.633 -2.112 0.00 0.00 0 +ATOM 144 H 1 1 3.659 6.670 -3.342 0.00 0.00 0 +ATOM 145 O 1 1 -5.824 -6.476 0.989 0.00 0.00 0 +ATOM 146 H 1 1 -6.706 -6.085 1.338 0.00 0.00 0 +ATOM 147 H 1 1 -5.853 -7.391 1.318 0.00 0.00 0 +ATOM 148 O 1 1 -3.698 -5.242 1.936 0.00 0.00 0 +ATOM 149 H 1 1 -4.500 -5.618 1.459 0.00 0.00 0 +ATOM 150 H 1 1 -3.063 -6.085 1.848 0.00 0.00 0 +ATOM 151 O 1 1 -5.541 -6.363 6.119 0.00 0.00 0 +ATOM 152 H 1 1 -5.636 -6.237 7.049 0.00 0.00 0 +ATOM 153 H 1 1 -6.150 -5.653 5.788 0.00 0.00 0 +ATOM 154 O 1 1 -3.890 -4.862 4.927 0.00 0.00 0 +ATOM 155 H 1 1 -4.066 -5.072 3.971 0.00 0.00 0 +ATOM 156 H 1 1 -4.422 -5.594 5.345 0.00 0.00 0 +ATOM 157 O 1 1 -3.388 -2.630 1.201 0.00 0.00 0 +ATOM 158 H 1 1 -3.283 -3.614 1.528 0.00 0.00 0 +ATOM 159 H 1 1 -2.685 -2.321 1.856 0.00 0.00 0 +ATOM 160 O 1 1 -5.804 -1.566 2.245 0.00 0.00 0 +ATOM 161 H 1 1 -4.969 -1.939 1.906 0.00 0.00 0 +ATOM 162 H 1 1 -5.728 -0.731 1.776 0.00 0.00 0 +ATOM 163 O 1 1 -3.364 -2.287 5.791 0.00 0.00 0 +ATOM 164 H 1 1 -3.461 -3.262 5.601 0.00 0.00 0 +ATOM 165 H 1 1 -2.530 -1.942 5.400 0.00 0.00 0 +ATOM 166 O 1 1 -5.699 -1.009 4.805 0.00 0.00 0 +ATOM 167 H 1 1 -5.770 -1.275 3.836 0.00 0.00 0 +ATOM 168 H 1 1 -4.813 -1.477 4.983 0.00 0.00 0 +ATOM 169 O 1 1 -1.861 -7.050 1.863 0.00 0.00 0 +ATOM 170 H 1 1 -1.045 -6.704 2.249 0.00 0.00 0 +ATOM 171 H 1 1 -1.657 -8.048 1.958 0.00 0.00 0 +ATOM 172 O 1 1 1.068 -5.596 2.520 0.00 0.00 0 +ATOM 173 H 1 1 1.039 -5.362 3.518 0.00 0.00 0 +ATOM 174 H 1 1 1.972 -5.972 2.415 0.00 0.00 0 +ATOM 175 O 1 1 -1.512 -6.380 5.584 0.00 0.00 0 +ATOM 176 H 1 1 -2.393 -6.063 5.358 0.00 0.00 0 +ATOM 177 H 1 1 -1.492 -7.324 5.513 0.00 0.00 0 +ATOM 178 O 1 1 0.807 -5.158 5.092 0.00 0.00 0 +ATOM 179 H 1 1 -0.091 -5.588 5.372 0.00 0.00 0 +ATOM 180 H 1 1 0.812 -4.361 5.646 0.00 0.00 0 +ATOM 181 O 1 1 1.061 -2.819 1.462 0.00 0.00 0 +ATOM 182 H 1 1 1.131 -2.832 0.405 0.00 0.00 0 +ATOM 183 H 1 1 0.957 -3.810 1.680 0.00 0.00 0 +ATOM 184 O 1 1 -1.311 -1.660 2.433 0.00 0.00 0 +ATOM 185 H 1 1 -0.739 -2.339 2.052 0.00 0.00 0 +ATOM 186 H 1 1 -1.252 -0.673 1.988 0.00 0.00 0 +ATOM 187 O 1 1 1.169 -2.568 6.131 0.00 0.00 0 +ATOM 188 H 1 1 0.286 -2.263 5.881 0.00 0.00 0 +ATOM 189 H 1 1 1.888 -2.099 5.664 0.00 0.00 0 +ATOM 190 O 1 1 -0.908 -1.222 5.156 0.00 0.00 0 +ATOM 191 H 1 1 -0.794 -1.010 4.179 0.00 0.00 0 +ATOM 192 H 1 1 -0.628 -0.225 5.499 0.00 0.00 0 +ATOM 193 O 1 1 3.329 -6.765 1.226 0.00 0.00 0 +ATOM 194 H 1 1 4.175 -6.568 1.634 0.00 0.00 0 +ATOM 195 H 1 1 3.178 -7.663 1.600 0.00 0.00 0 +ATOM 196 O 1 1 5.628 -5.445 2.170 0.00 0.00 0 +ATOM 197 H 1 1 5.581 -5.095 3.086 0.00 0.00 0 +ATOM 198 H 1 1 5.490 -4.563 1.766 0.00 0.00 0 +ATOM 199 O 1 1 3.313 -6.068 5.921 0.00 0.00 0 +ATOM 200 H 1 1 2.386 -5.726 5.629 0.00 0.00 0 +ATOM 201 H 1 1 3.464 -6.993 5.668 0.00 0.00 0 +ATOM 202 O 1 1 5.786 -4.948 4.941 0.00 0.00 0 +ATOM 203 H 1 1 4.981 -5.258 5.398 0.00 0.00 0 +ATOM 204 H 1 1 5.395 -4.010 5.011 0.00 0.00 0 +ATOM 205 O 1 1 5.555 -2.942 1.294 0.00 0.00 0 +ATOM 206 H 1 1 6.368 -2.545 1.755 0.00 0.00 0 +ATOM 207 H 1 1 4.958 -2.447 1.883 0.00 0.00 0 +ATOM 208 O 1 1 3.412 -1.920 2.349 0.00 0.00 0 +ATOM 209 H 1 1 2.418 -2.177 2.244 0.00 0.00 0 +ATOM 210 H 1 1 3.173 -1.602 3.239 0.00 0.00 0 +ATOM 211 O 1 1 5.431 -2.227 6.100 0.00 0.00 0 +ATOM 212 H 1 1 5.674 -2.469 7.007 0.00 0.00 0 +ATOM 213 H 1 1 6.238 -1.874 5.748 0.00 0.00 0 +ATOM 214 O 1 1 3.086 -1.011 4.886 0.00 0.00 0 +ATOM 215 H 1 1 3.876 -1.174 5.452 0.00 0.00 0 +ATOM 216 H 1 1 3.086 -0.049 5.018 0.00 0.00 0 +ATOM 217 O 1 1 -5.683 1.091 1.304 0.00 0.00 0 +ATOM 218 H 1 1 -5.641 1.164 0.309 0.00 0.00 0 +ATOM 219 H 1 1 -6.498 1.602 1.646 0.00 0.00 0 +ATOM 220 O 1 1 -3.234 2.392 2.299 0.00 0.00 0 +ATOM 221 H 1 1 -3.897 1.670 2.273 0.00 0.00 0 +ATOM 222 H 1 1 -2.551 1.829 1.914 0.00 0.00 0 +ATOM 223 O 1 1 -5.734 1.492 5.794 0.00 0.00 0 +ATOM 224 H 1 1 -5.827 0.578 5.531 0.00 0.00 0 +ATOM 225 H 1 1 -6.448 1.849 5.163 0.00 0.00 0 +ATOM 226 O 1 1 -2.947 2.523 5.205 0.00 0.00 0 +ATOM 227 H 1 1 -2.958 2.426 4.248 0.00 0.00 0 +ATOM 228 H 1 1 -3.895 2.222 5.471 0.00 0.00 0 +ATOM 229 O 1 1 -3.369 5.047 1.197 0.00 0.00 0 +ATOM 230 H 1 1 -3.491 4.897 0.188 0.00 0.00 0 +ATOM 231 H 1 1 -3.343 4.137 1.553 0.00 0.00 0 +ATOM 232 O 1 1 -5.722 6.616 2.027 0.00 0.00 0 +ATOM 233 H 1 1 -4.910 6.112 1.792 0.00 0.00 0 +ATOM 234 H 1 1 -5.642 6.456 2.987 0.00 0.00 0 +ATOM 235 O 1 1 -3.290 5.316 5.905 0.00 0.00 0 +ATOM 236 H 1 1 -3.285 5.190 6.911 0.00 0.00 0 +ATOM 237 H 1 1 -3.199 4.269 5.676 0.00 0.00 0 +ATOM 238 O 1 1 -5.522 6.446 4.827 0.00 0.00 0 +ATOM 239 H 1 1 -5.393 7.300 5.302 0.00 0.00 0 +ATOM 240 H 1 1 -4.759 6.139 5.371 0.00 0.00 0 +ATOM 241 O 1 1 -1.157 0.772 1.464 0.00 0.00 0 +ATOM 242 H 1 1 -1.150 1.095 0.504 0.00 0.00 0 +ATOM 243 H 1 1 -0.366 1.348 1.776 0.00 0.00 0 +ATOM 244 O 1 1 1.138 2.171 2.163 0.00 0.00 0 +ATOM 245 H 1 1 1.225 2.441 3.083 0.00 0.00 0 +ATOM 246 H 1 1 2.005 1.779 2.027 0.00 0.00 0 +ATOM 247 O 1 1 -0.708 1.404 6.016 0.00 0.00 0 +ATOM 248 H 1 1 -1.610 1.855 5.788 0.00 0.00 0 +ATOM 249 H 1 1 -0.156 2.154 5.771 0.00 0.00 0 +ATOM 250 O 1 1 1.436 2.963 4.685 0.00 0.00 0 +ATOM 251 H 1 1 1.509 3.862 5.122 0.00 0.00 0 +ATOM 252 H 1 1 1.961 2.445 5.378 0.00 0.00 0 +ATOM 253 O 1 1 1.136 4.865 1.281 0.00 0.00 0 +ATOM 254 H 1 1 0.966 3.931 1.524 0.00 0.00 0 +ATOM 255 H 1 1 0.271 5.174 1.700 0.00 0.00 0 +ATOM 256 O 1 1 -1.017 6.106 2.263 0.00 0.00 0 +ATOM 257 H 1 1 -1.913 5.666 2.138 0.00 0.00 0 +ATOM 258 H 1 1 -1.043 5.984 3.206 0.00 0.00 0 +ATOM 259 O 1 1 1.541 5.129 6.157 0.00 0.00 0 +ATOM 260 H 1 1 1.323 4.803 7.109 0.00 0.00 0 +ATOM 261 H 1 1 2.165 5.902 6.170 0.00 0.00 0 +ATOM 262 O 1 1 -0.950 6.533 5.032 0.00 0.00 0 +ATOM 263 H 1 1 -1.475 5.803 5.522 0.00 0.00 0 +ATOM 264 H 1 1 -0.016 6.273 5.126 0.00 0.00 0 +ATOM 265 O 1 1 3.373 0.801 1.445 0.00 0.00 0 +ATOM 266 H 1 1 3.461 0.831 0.406 0.00 0.00 0 +ATOM 267 H 1 1 3.383 -0.174 1.620 0.00 0.00 0 +ATOM 268 O 1 1 5.628 2.457 1.973 0.00 0.00 0 +ATOM 269 H 1 1 4.722 2.084 1.786 0.00 0.00 0 +ATOM 270 H 1 1 5.505 3.416 1.777 0.00 0.00 0 +ATOM 271 O 1 1 3.375 1.667 6.251 0.00 0.00 0 +ATOM 272 H 1 1 3.687 1.659 7.154 0.00 0.00 0 +ATOM 273 H 1 1 4.196 1.953 5.780 0.00 0.00 0 +ATOM 274 O 1 1 5.470 2.442 4.686 0.00 0.00 0 +ATOM 275 H 1 1 5.446 2.581 3.722 0.00 0.00 0 +ATOM 276 H 1 1 5.505 3.358 4.966 0.00 0.00 0 +ATOM 277 O 1 1 5.570 5.250 1.490 0.00 0.00 0 +ATOM 278 H 1 1 5.567 5.491 0.456 0.00 0.00 0 +ATOM 279 H 1 1 6.384 5.614 1.832 0.00 0.00 0 +ATOM 280 O 1 1 3.342 6.537 2.679 0.00 0.00 0 +ATOM 281 H 1 1 2.824 5.836 2.218 0.00 0.00 0 +ATOM 282 H 1 1 4.132 6.002 2.242 0.00 0.00 0 +ATOM 283 O 1 1 6.014 4.925 5.944 0.00 0.00 0 +ATOM 284 H 1 1 5.991 5.143 6.926 0.00 0.00 0 +ATOM 285 H 1 1 6.763 5.545 5.682 0.00 0.00 0 +ATOM 286 O 1 1 3.694 6.923 5.503 0.00 0.00 0 +ATOM 287 H 1 1 3.692 6.732 4.533 0.00 0.00 0 +ATOM 288 H 1 1 4.538 6.420 5.653 0.00 0.00 0 +END +TITLE Step: 40 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.610 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.561 -6.231 -5.572 0.00 0.00 0 +ATOM 2 H 1 1 -4.865 -5.638 -5.152 0.00 0.00 0 +ATOM 3 H 1 1 -6.435 -5.848 -5.381 0.00 0.00 0 +ATOM 4 O 1 1 -3.426 -4.865 -4.818 0.00 0.00 0 +ATOM 5 H 1 1 -3.181 -4.802 -3.904 0.00 0.00 0 +ATOM 6 H 1 1 -3.401 -3.970 -5.233 0.00 0.00 0 +ATOM 7 O 1 1 -5.409 -5.866 -1.811 0.00 0.00 0 +ATOM 8 H 1 1 -6.167 -5.666 -2.094 0.00 0.00 0 +ATOM 9 H 1 1 -5.675 -5.870 -0.774 0.00 0.00 0 +ATOM 10 O 1 1 -2.772 -5.149 -2.175 0.00 0.00 0 +ATOM 11 H 1 1 -3.696 -5.348 -1.884 0.00 0.00 0 +ATOM 12 H 1 1 -2.873 -4.183 -1.863 0.00 0.00 0 +ATOM 13 O 1 1 -3.224 -2.525 -6.042 0.00 0.00 0 +ATOM 14 H 1 1 -2.338 -2.207 -5.895 0.00 0.00 0 +ATOM 15 H 1 1 -3.276 -2.350 -7.009 0.00 0.00 0 +ATOM 16 O 1 1 -5.819 -1.895 -4.837 0.00 0.00 0 +ATOM 17 H 1 1 -4.989 -2.058 -5.008 0.00 0.00 0 +ATOM 18 H 1 1 -5.605 -1.747 -3.980 0.00 0.00 0 +ATOM 19 O 1 1 -2.953 -2.613 -1.444 0.00 0.00 0 +ATOM 20 H 1 1 -2.288 -1.880 -1.728 0.00 0.00 0 +ATOM 21 H 1 1 -2.983 -2.318 -0.538 0.00 0.00 0 +ATOM 22 O 1 1 -5.401 -1.435 -2.264 0.00 0.00 0 +ATOM 23 H 1 1 -4.655 -1.867 -1.896 0.00 0.00 0 +ATOM 24 H 1 1 -6.213 -1.975 -1.970 0.00 0.00 0 +ATOM 25 O 1 1 -1.354 -6.344 -6.082 0.00 0.00 0 +ATOM 26 H 1 1 -2.135 -5.921 -5.767 0.00 0.00 0 +ATOM 27 H 1 1 -1.470 -6.116 -7.052 0.00 0.00 0 +ATOM 28 O 1 1 1.128 -5.346 -5.235 0.00 0.00 0 +ATOM 29 H 1 1 0.194 -5.750 -5.475 0.00 0.00 0 +ATOM 30 H 1 1 0.821 -5.267 -4.248 0.00 0.00 0 +ATOM 31 O 1 1 -0.892 -6.831 -1.063 0.00 0.00 0 +ATOM 32 H 1 1 -1.658 -6.143 -1.315 0.00 0.00 0 +ATOM 33 H 1 1 -0.949 -6.832 -0.148 0.00 0.00 0 +ATOM 34 O 1 1 0.779 -5.118 -2.593 0.00 0.00 0 +ATOM 35 H 1 1 0.093 -5.843 -2.139 0.00 0.00 0 +ATOM 36 H 1 1 1.659 -5.389 -2.157 0.00 0.00 0 +ATOM 37 O 1 1 1.496 -2.578 -5.918 0.00 0.00 0 +ATOM 38 H 1 1 1.522 -3.510 -5.956 0.00 0.00 0 +ATOM 39 H 1 1 1.221 -2.641 -6.915 0.00 0.00 0 +ATOM 40 O 1 1 -0.828 -1.344 -5.070 0.00 0.00 0 +ATOM 41 H 1 1 0.079 -1.812 -5.205 0.00 0.00 0 +ATOM 42 H 1 1 -0.857 -1.160 -4.094 0.00 0.00 0 +ATOM 43 O 1 1 0.944 -2.645 -1.240 0.00 0.00 0 +ATOM 44 H 1 1 0.722 -3.623 -1.703 0.00 0.00 0 +ATOM 45 H 1 1 1.731 -2.184 -1.629 0.00 0.00 0 +ATOM 46 O 1 1 -1.066 -1.047 -2.303 0.00 0.00 0 +ATOM 47 H 1 1 -0.354 -1.412 -2.004 0.00 0.00 0 +ATOM 48 H 1 1 -1.153 -0.025 -1.977 0.00 0.00 0 +ATOM 49 O 1 1 3.258 -6.812 -6.120 0.00 0.00 0 +ATOM 50 H 1 1 2.505 -6.286 -5.849 0.00 0.00 0 +ATOM 51 H 1 1 3.331 -6.473 -7.142 0.00 0.00 0 +ATOM 52 O 1 1 5.443 -5.635 -5.063 0.00 0.00 0 +ATOM 53 H 1 1 4.714 -5.955 -5.364 0.00 0.00 0 +ATOM 54 H 1 1 5.474 -4.670 -5.384 0.00 0.00 0 +ATOM 55 O 1 1 3.094 -6.121 -1.291 0.00 0.00 0 +ATOM 56 H 1 1 3.218 -7.016 -1.612 0.00 0.00 0 +ATOM 57 H 1 1 3.221 -6.263 -0.260 0.00 0.00 0 +ATOM 58 O 1 1 5.509 -5.272 -2.356 0.00 0.00 0 +ATOM 59 H 1 1 5.327 -5.425 -3.360 0.00 0.00 0 +ATOM 60 H 1 1 4.660 -5.584 -2.067 0.00 0.00 0 +ATOM 61 O 1 1 5.578 -2.851 -5.797 0.00 0.00 0 +ATOM 62 H 1 1 6.363 -2.425 -5.335 0.00 0.00 0 +ATOM 63 H 1 1 5.018 -2.136 -5.432 0.00 0.00 0 +ATOM 64 O 1 1 3.698 -1.221 -4.667 0.00 0.00 0 +ATOM 65 H 1 1 2.959 -2.010 -4.827 0.00 0.00 0 +ATOM 66 H 1 1 3.466 -1.454 -3.728 0.00 0.00 0 +ATOM 67 O 1 1 5.684 -2.656 -1.435 0.00 0.00 0 +ATOM 68 H 1 1 5.789 -3.534 -1.602 0.00 0.00 0 +ATOM 69 H 1 1 5.752 -2.621 -0.475 0.00 0.00 0 +ATOM 70 O 1 1 3.305 -1.491 -2.165 0.00 0.00 0 +ATOM 71 H 1 1 4.186 -1.549 -1.654 0.00 0.00 0 +ATOM 72 H 1 1 3.577 -0.596 -2.033 0.00 0.00 0 +ATOM 73 O 1 1 -5.777 1.291 -5.988 0.00 0.00 0 +ATOM 74 H 1 1 -5.921 0.328 -5.818 0.00 0.00 0 +ATOM 75 H 1 1 -5.736 1.292 -6.981 0.00 0.00 0 +ATOM 76 O 1 1 -3.666 2.610 -5.088 0.00 0.00 0 +ATOM 77 H 1 1 -4.523 2.164 -5.398 0.00 0.00 0 +ATOM 78 H 1 1 -2.978 1.915 -5.423 0.00 0.00 0 +ATOM 79 O 1 1 -5.598 1.213 -1.520 0.00 0.00 0 +ATOM 80 H 1 1 -5.734 0.300 -1.912 0.00 0.00 0 +ATOM 81 H 1 1 -6.384 1.701 -1.807 0.00 0.00 0 +ATOM 82 O 1 1 -3.359 2.525 -2.508 0.00 0.00 0 +ATOM 83 H 1 1 -3.628 2.564 -3.439 0.00 0.00 0 +ATOM 84 H 1 1 -4.294 2.127 -2.385 0.00 0.00 0 +ATOM 85 O 1 1 -3.531 5.375 -5.694 0.00 0.00 0 +ATOM 86 H 1 1 -3.710 4.603 -5.407 0.00 0.00 0 +ATOM 87 H 1 1 -4.217 5.818 -5.064 0.00 0.00 0 +ATOM 88 O 1 1 -5.801 6.987 -4.595 0.00 0.00 0 +ATOM 89 H 1 1 -5.689 7.801 -4.971 0.00 0.00 0 +ATOM 90 H 1 1 -5.681 7.000 -3.599 0.00 0.00 0 +ATOM 91 O 1 1 -3.410 5.013 -1.449 0.00 0.00 0 +ATOM 92 H 1 1 -3.217 4.039 -1.782 0.00 0.00 0 +ATOM 93 H 1 1 -2.633 5.493 -1.863 0.00 0.00 0 +ATOM 94 O 1 1 -5.519 6.845 -1.869 0.00 0.00 0 +ATOM 95 H 1 1 -5.106 7.779 -1.625 0.00 0.00 0 +ATOM 96 H 1 1 -4.781 6.386 -1.656 0.00 0.00 0 +ATOM 97 O 1 1 -1.396 1.173 -6.063 0.00 0.00 0 +ATOM 98 H 1 1 -1.314 0.188 -5.731 0.00 0.00 0 +ATOM 99 H 1 1 -1.083 1.203 -7.039 0.00 0.00 0 +ATOM 100 O 1 1 1.015 2.194 -5.121 0.00 0.00 0 +ATOM 101 H 1 1 0.152 2.071 -5.454 0.00 0.00 0 +ATOM 102 H 1 1 0.988 3.002 -5.634 0.00 0.00 0 +ATOM 103 O 1 1 -1.237 1.515 -1.222 0.00 0.00 0 +ATOM 104 H 1 1 -1.884 1.924 -1.825 0.00 0.00 0 +ATOM 105 H 1 1 -0.479 2.081 -1.616 0.00 0.00 0 +ATOM 106 O 1 1 1.087 2.680 -2.449 0.00 0.00 0 +ATOM 107 H 1 1 0.982 2.551 -3.419 0.00 0.00 0 +ATOM 108 H 1 1 1.329 3.542 -2.465 0.00 0.00 0 +ATOM 109 O 1 1 1.340 4.957 -5.875 0.00 0.00 0 +ATOM 110 H 1 1 0.679 5.611 -5.472 0.00 0.00 0 +ATOM 111 H 1 1 2.077 5.441 -5.490 0.00 0.00 0 +ATOM 112 O 1 1 -1.154 6.641 -5.310 0.00 0.00 0 +ATOM 113 H 1 1 -1.418 7.636 -5.603 0.00 0.00 0 +ATOM 114 H 1 1 -2.049 6.189 -5.537 0.00 0.00 0 +ATOM 115 O 1 1 1.230 5.579 -1.459 0.00 0.00 0 +ATOM 116 H 1 1 0.359 5.941 -1.519 0.00 0.00 0 +ATOM 117 H 1 1 1.218 5.249 -0.603 0.00 0.00 0 +ATOM 118 O 1 1 -1.383 6.483 -2.215 0.00 0.00 0 +ATOM 119 H 1 1 -1.282 7.331 -1.905 0.00 0.00 0 +ATOM 120 H 1 1 -1.064 6.772 -3.043 0.00 0.00 0 +ATOM 121 O 1 1 3.520 1.298 -5.686 0.00 0.00 0 +ATOM 122 H 1 1 3.365 0.351 -5.310 0.00 0.00 0 +ATOM 123 H 1 1 2.649 1.400 -5.378 0.00 0.00 0 +ATOM 124 O 1 1 5.732 2.940 -4.766 0.00 0.00 0 +ATOM 125 H 1 1 6.292 2.320 -5.323 0.00 0.00 0 +ATOM 126 H 1 1 4.948 2.430 -5.124 0.00 0.00 0 +ATOM 127 O 1 1 3.632 1.310 -1.241 0.00 0.00 0 +ATOM 128 H 1 1 2.774 1.854 -1.626 0.00 0.00 0 +ATOM 129 H 1 1 4.507 1.887 -1.461 0.00 0.00 0 +ATOM 130 O 1 1 5.912 2.907 -2.048 0.00 0.00 0 +ATOM 131 H 1 1 5.879 2.935 -3.001 0.00 0.00 0 +ATOM 132 H 1 1 5.921 3.790 -1.742 0.00 0.00 0 +ATOM 133 O 1 1 5.938 5.375 -6.000 0.00 0.00 0 +ATOM 134 H 1 1 6.563 5.913 -5.589 0.00 0.00 0 +ATOM 135 H 1 1 6.072 4.577 -5.565 0.00 0.00 0 +ATOM 136 O 1 1 3.442 6.369 -4.998 0.00 0.00 0 +ATOM 137 H 1 1 3.543 7.351 -5.370 0.00 0.00 0 +ATOM 138 H 1 1 4.146 6.263 -5.536 0.00 0.00 0 +ATOM 139 O 1 1 5.547 5.815 -1.103 0.00 0.00 0 +ATOM 140 H 1 1 6.328 6.223 -1.548 0.00 0.00 0 +ATOM 141 H 1 1 4.724 6.343 -1.609 0.00 0.00 0 +ATOM 142 O 1 1 3.552 7.055 -2.418 0.00 0.00 0 +ATOM 143 H 1 1 2.654 6.658 -2.073 0.00 0.00 0 +ATOM 144 H 1 1 3.583 6.714 -3.311 0.00 0.00 0 +ATOM 145 O 1 1 -5.825 -6.490 0.976 0.00 0.00 0 +ATOM 146 H 1 1 -6.796 -6.092 1.268 0.00 0.00 0 +ATOM 147 H 1 1 -5.873 -7.486 1.319 0.00 0.00 0 +ATOM 148 O 1 1 -3.688 -5.241 1.931 0.00 0.00 0 +ATOM 149 H 1 1 -4.461 -5.697 1.442 0.00 0.00 0 +ATOM 150 H 1 1 -3.077 -5.927 1.809 0.00 0.00 0 +ATOM 151 O 1 1 -5.559 -6.367 6.076 0.00 0.00 0 +ATOM 152 H 1 1 -5.585 -6.311 7.085 0.00 0.00 0 +ATOM 153 H 1 1 -6.206 -5.756 5.868 0.00 0.00 0 +ATOM 154 O 1 1 -3.878 -4.849 4.904 0.00 0.00 0 +ATOM 155 H 1 1 -4.140 -5.070 3.962 0.00 0.00 0 +ATOM 156 H 1 1 -4.433 -5.608 5.307 0.00 0.00 0 +ATOM 157 O 1 1 -3.384 -2.636 1.213 0.00 0.00 0 +ATOM 158 H 1 1 -3.295 -3.477 1.522 0.00 0.00 0 +ATOM 159 H 1 1 -2.707 -2.446 1.858 0.00 0.00 0 +ATOM 160 O 1 1 -5.797 -1.566 2.228 0.00 0.00 0 +ATOM 161 H 1 1 -4.943 -1.901 1.800 0.00 0.00 0 +ATOM 162 H 1 1 -5.759 -0.716 1.765 0.00 0.00 0 +ATOM 163 O 1 1 -3.378 -2.293 5.755 0.00 0.00 0 +ATOM 164 H 1 1 -3.421 -3.218 5.619 0.00 0.00 0 +ATOM 165 H 1 1 -2.488 -2.034 5.420 0.00 0.00 0 +ATOM 166 O 1 1 -5.709 -1.014 4.773 0.00 0.00 0 +ATOM 167 H 1 1 -5.791 -1.242 3.890 0.00 0.00 0 +ATOM 168 H 1 1 -4.836 -1.546 4.956 0.00 0.00 0 +ATOM 169 O 1 1 -1.865 -7.049 1.878 0.00 0.00 0 +ATOM 170 H 1 1 -1.067 -6.696 2.255 0.00 0.00 0 +ATOM 171 H 1 1 -1.584 -7.971 1.934 0.00 0.00 0 +ATOM 172 O 1 1 1.070 -5.590 2.509 0.00 0.00 0 +ATOM 173 H 1 1 1.074 -5.360 3.558 0.00 0.00 0 +ATOM 174 H 1 1 2.030 -5.986 2.446 0.00 0.00 0 +ATOM 175 O 1 1 -1.507 -6.382 5.570 0.00 0.00 0 +ATOM 176 H 1 1 -2.359 -6.094 5.320 0.00 0.00 0 +ATOM 177 H 1 1 -1.518 -7.330 5.478 0.00 0.00 0 +ATOM 178 O 1 1 0.819 -5.168 5.063 0.00 0.00 0 +ATOM 179 H 1 1 -0.021 -5.652 5.306 0.00 0.00 0 +ATOM 180 H 1 1 0.895 -4.358 5.686 0.00 0.00 0 +ATOM 181 O 1 1 1.064 -2.827 1.434 0.00 0.00 0 +ATOM 182 H 1 1 1.012 -2.800 0.610 0.00 0.00 0 +ATOM 183 H 1 1 1.072 -3.784 1.680 0.00 0.00 0 +ATOM 184 O 1 1 -1.305 -1.681 2.419 0.00 0.00 0 +ATOM 185 H 1 1 -0.685 -2.219 2.085 0.00 0.00 0 +ATOM 186 H 1 1 -1.321 -0.578 1.958 0.00 0.00 0 +ATOM 187 O 1 1 1.156 -2.565 6.111 0.00 0.00 0 +ATOM 188 H 1 1 0.213 -2.261 5.868 0.00 0.00 0 +ATOM 189 H 1 1 1.801 -2.101 5.674 0.00 0.00 0 +ATOM 190 O 1 1 -0.890 -1.205 5.148 0.00 0.00 0 +ATOM 191 H 1 1 -0.780 -0.966 4.168 0.00 0.00 0 +ATOM 192 H 1 1 -0.721 -0.385 5.272 0.00 0.00 0 +ATOM 193 O 1 1 3.329 -6.762 1.220 0.00 0.00 0 +ATOM 194 H 1 1 4.201 -6.460 1.588 0.00 0.00 0 +ATOM 195 H 1 1 3.187 -7.580 1.568 0.00 0.00 0 +ATOM 196 O 1 1 5.624 -5.448 2.154 0.00 0.00 0 +ATOM 197 H 1 1 5.616 -5.093 3.034 0.00 0.00 0 +ATOM 198 H 1 1 5.518 -4.594 1.809 0.00 0.00 0 +ATOM 199 O 1 1 3.326 -6.069 5.884 0.00 0.00 0 +ATOM 200 H 1 1 2.286 -5.707 5.695 0.00 0.00 0 +ATOM 201 H 1 1 3.400 -7.046 5.662 0.00 0.00 0 +ATOM 202 O 1 1 5.772 -4.959 4.915 0.00 0.00 0 +ATOM 203 H 1 1 4.985 -5.238 5.423 0.00 0.00 0 +ATOM 204 H 1 1 5.457 -4.015 5.016 0.00 0.00 0 +ATOM 205 O 1 1 5.559 -2.951 1.295 0.00 0.00 0 +ATOM 206 H 1 1 6.272 -2.461 1.693 0.00 0.00 0 +ATOM 207 H 1 1 4.882 -2.427 1.900 0.00 0.00 0 +ATOM 208 O 1 1 3.415 -1.918 2.325 0.00 0.00 0 +ATOM 209 H 1 1 2.403 -2.305 2.247 0.00 0.00 0 +ATOM 210 H 1 1 3.203 -1.569 3.255 0.00 0.00 0 +ATOM 211 O 1 1 5.445 -2.218 6.080 0.00 0.00 0 +ATOM 212 H 1 1 5.607 -2.485 6.956 0.00 0.00 0 +ATOM 213 H 1 1 6.283 -1.848 5.764 0.00 0.00 0 +ATOM 214 O 1 1 3.069 -1.013 4.868 0.00 0.00 0 +ATOM 215 H 1 1 3.870 -1.233 5.520 0.00 0.00 0 +ATOM 216 H 1 1 3.122 -0.083 5.097 0.00 0.00 0 +ATOM 217 O 1 1 -5.676 1.088 1.310 0.00 0.00 0 +ATOM 218 H 1 1 -5.669 1.159 0.274 0.00 0.00 0 +ATOM 219 H 1 1 -6.433 1.613 1.601 0.00 0.00 0 +ATOM 220 O 1 1 -3.236 2.390 2.282 0.00 0.00 0 +ATOM 221 H 1 1 -3.902 1.661 2.167 0.00 0.00 0 +ATOM 222 H 1 1 -2.589 1.780 1.897 0.00 0.00 0 +ATOM 223 O 1 1 -5.736 1.494 5.751 0.00 0.00 0 +ATOM 224 H 1 1 -5.828 0.573 5.396 0.00 0.00 0 +ATOM 225 H 1 1 -6.348 1.890 5.256 0.00 0.00 0 +ATOM 226 O 1 1 -2.978 2.523 5.184 0.00 0.00 0 +ATOM 227 H 1 1 -3.001 2.511 4.198 0.00 0.00 0 +ATOM 228 H 1 1 -3.775 2.162 5.364 0.00 0.00 0 +ATOM 229 O 1 1 -3.382 5.041 1.199 0.00 0.00 0 +ATOM 230 H 1 1 -3.530 4.953 0.237 0.00 0.00 0 +ATOM 231 H 1 1 -3.345 4.100 1.568 0.00 0.00 0 +ATOM 232 O 1 1 -5.717 6.610 2.018 0.00 0.00 0 +ATOM 233 H 1 1 -4.874 6.086 1.774 0.00 0.00 0 +ATOM 234 H 1 1 -5.677 6.469 2.994 0.00 0.00 0 +ATOM 235 O 1 1 -3.302 5.313 5.885 0.00 0.00 0 +ATOM 236 H 1 1 -3.161 5.252 6.714 0.00 0.00 0 +ATOM 237 H 1 1 -3.187 4.244 5.653 0.00 0.00 0 +ATOM 238 O 1 1 -5.516 6.455 4.811 0.00 0.00 0 +ATOM 239 H 1 1 -5.353 7.277 5.262 0.00 0.00 0 +ATOM 240 H 1 1 -4.707 6.244 5.224 0.00 0.00 0 +ATOM 241 O 1 1 -1.159 0.781 1.473 0.00 0.00 0 +ATOM 242 H 1 1 -1.205 1.168 0.455 0.00 0.00 0 +ATOM 243 H 1 1 -0.347 1.217 1.629 0.00 0.00 0 +ATOM 244 O 1 1 1.130 2.167 2.164 0.00 0.00 0 +ATOM 245 H 1 1 1.224 2.469 3.109 0.00 0.00 0 +ATOM 246 H 1 1 1.936 1.753 1.968 0.00 0.00 0 +ATOM 247 O 1 1 -0.710 1.396 5.996 0.00 0.00 0 +ATOM 248 H 1 1 -1.638 1.917 5.829 0.00 0.00 0 +ATOM 249 H 1 1 -0.133 2.126 5.740 0.00 0.00 0 +ATOM 250 O 1 1 1.448 2.960 4.665 0.00 0.00 0 +ATOM 251 H 1 1 1.550 3.832 5.077 0.00 0.00 0 +ATOM 252 H 1 1 2.067 2.437 5.328 0.00 0.00 0 +ATOM 253 O 1 1 1.138 4.858 1.264 0.00 0.00 0 +ATOM 254 H 1 1 0.891 3.984 1.496 0.00 0.00 0 +ATOM 255 H 1 1 0.366 5.172 1.674 0.00 0.00 0 +ATOM 256 O 1 1 -1.010 6.099 2.241 0.00 0.00 0 +ATOM 257 H 1 1 -1.907 5.760 2.224 0.00 0.00 0 +ATOM 258 H 1 1 -1.075 6.015 3.224 0.00 0.00 0 +ATOM 259 O 1 1 1.542 5.143 6.157 0.00 0.00 0 +ATOM 260 H 1 1 1.371 4.766 7.019 0.00 0.00 0 +ATOM 261 H 1 1 2.092 5.812 6.059 0.00 0.00 0 +ATOM 262 O 1 1 -0.952 6.525 5.005 0.00 0.00 0 +ATOM 263 H 1 1 -1.544 5.867 5.556 0.00 0.00 0 +ATOM 264 H 1 1 -0.059 6.242 5.205 0.00 0.00 0 +ATOM 265 O 1 1 3.361 0.795 1.427 0.00 0.00 0 +ATOM 266 H 1 1 3.474 0.806 0.450 0.00 0.00 0 +ATOM 267 H 1 1 3.484 -0.059 1.650 0.00 0.00 0 +ATOM 268 O 1 1 5.618 2.468 1.956 0.00 0.00 0 +ATOM 269 H 1 1 4.708 2.098 1.774 0.00 0.00 0 +ATOM 270 H 1 1 5.533 3.439 1.699 0.00 0.00 0 +ATOM 271 O 1 1 3.356 1.678 6.223 0.00 0.00 0 +ATOM 272 H 1 1 3.753 1.610 7.186 0.00 0.00 0 +ATOM 273 H 1 1 4.168 1.914 5.773 0.00 0.00 0 +ATOM 274 O 1 1 5.474 2.453 4.690 0.00 0.00 0 +ATOM 275 H 1 1 5.518 2.541 3.647 0.00 0.00 0 +ATOM 276 H 1 1 5.641 3.400 4.937 0.00 0.00 0 +ATOM 277 O 1 1 5.561 5.246 1.470 0.00 0.00 0 +ATOM 278 H 1 1 5.554 5.420 0.589 0.00 0.00 0 +ATOM 279 H 1 1 6.359 5.686 1.825 0.00 0.00 0 +ATOM 280 O 1 1 3.330 6.552 2.661 0.00 0.00 0 +ATOM 281 H 1 1 2.806 5.842 2.231 0.00 0.00 0 +ATOM 282 H 1 1 4.203 5.879 2.160 0.00 0.00 0 +ATOM 283 O 1 1 6.001 4.923 5.909 0.00 0.00 0 +ATOM 284 H 1 1 6.062 5.103 6.921 0.00 0.00 0 +ATOM 285 H 1 1 6.757 5.490 5.654 0.00 0.00 0 +ATOM 286 O 1 1 3.684 6.936 5.465 0.00 0.00 0 +ATOM 287 H 1 1 3.723 6.636 4.553 0.00 0.00 0 +ATOM 288 H 1 1 4.501 6.399 5.537 0.00 0.00 0 +END +TITLE Step: 50 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.527 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.559 -6.228 -5.520 0.00 0.00 0 +ATOM 2 H 1 1 -4.860 -5.520 -5.268 0.00 0.00 0 +ATOM 3 H 1 1 -6.396 -5.810 -5.328 0.00 0.00 0 +ATOM 4 O 1 1 -3.422 -4.867 -4.792 0.00 0.00 0 +ATOM 5 H 1 1 -3.102 -4.774 -3.878 0.00 0.00 0 +ATOM 6 H 1 1 -3.439 -3.978 -5.256 0.00 0.00 0 +ATOM 7 O 1 1 -5.402 -5.876 -1.787 0.00 0.00 0 +ATOM 8 H 1 1 -6.290 -5.686 -2.182 0.00 0.00 0 +ATOM 9 H 1 1 -5.641 -5.798 -0.804 0.00 0.00 0 +ATOM 10 O 1 1 -2.780 -5.137 -2.159 0.00 0.00 0 +ATOM 11 H 1 1 -3.662 -5.437 -1.829 0.00 0.00 0 +ATOM 12 H 1 1 -2.881 -4.172 -1.889 0.00 0.00 0 +ATOM 13 O 1 1 -3.233 -2.525 -5.997 0.00 0.00 0 +ATOM 14 H 1 1 -2.275 -2.252 -5.855 0.00 0.00 0 +ATOM 15 H 1 1 -3.215 -2.362 -6.950 0.00 0.00 0 +ATOM 16 O 1 1 -5.834 -1.887 -4.814 0.00 0.00 0 +ATOM 17 H 1 1 -4.887 -2.105 -4.980 0.00 0.00 0 +ATOM 18 H 1 1 -5.659 -1.846 -3.908 0.00 0.00 0 +ATOM 19 O 1 1 -2.954 -2.623 -1.450 0.00 0.00 0 +ATOM 20 H 1 1 -2.269 -1.927 -1.738 0.00 0.00 0 +ATOM 21 H 1 1 -3.020 -2.309 -0.525 0.00 0.00 0 +ATOM 22 O 1 1 -5.403 -1.425 -2.247 0.00 0.00 0 +ATOM 23 H 1 1 -4.623 -1.954 -1.893 0.00 0.00 0 +ATOM 24 H 1 1 -6.203 -1.926 -2.015 0.00 0.00 0 +ATOM 25 O 1 1 -1.351 -6.346 -6.033 0.00 0.00 0 +ATOM 26 H 1 1 -2.171 -5.883 -5.714 0.00 0.00 0 +ATOM 27 H 1 1 -1.411 -6.103 -6.913 0.00 0.00 0 +ATOM 28 O 1 1 1.117 -5.348 -5.201 0.00 0.00 0 +ATOM 29 H 1 1 0.250 -5.765 -5.479 0.00 0.00 0 +ATOM 30 H 1 1 0.884 -5.300 -4.244 0.00 0.00 0 +ATOM 31 O 1 1 -0.887 -6.823 -1.074 0.00 0.00 0 +ATOM 32 H 1 1 -1.651 -6.242 -1.380 0.00 0.00 0 +ATOM 33 H 1 1 -1.016 -6.834 -0.061 0.00 0.00 0 +ATOM 34 O 1 1 0.764 -5.124 -2.575 0.00 0.00 0 +ATOM 35 H 1 1 0.160 -5.816 -2.130 0.00 0.00 0 +ATOM 36 H 1 1 1.665 -5.383 -2.145 0.00 0.00 0 +ATOM 37 O 1 1 1.492 -2.565 -5.892 0.00 0.00 0 +ATOM 38 H 1 1 1.486 -3.532 -5.959 0.00 0.00 0 +ATOM 39 H 1 1 1.115 -2.576 -6.808 0.00 0.00 0 +ATOM 40 O 1 1 -0.835 -1.336 -5.051 0.00 0.00 0 +ATOM 41 H 1 1 0.015 -1.822 -5.173 0.00 0.00 0 +ATOM 42 H 1 1 -0.833 -1.238 -4.070 0.00 0.00 0 +ATOM 43 O 1 1 0.949 -2.673 -1.242 0.00 0.00 0 +ATOM 44 H 1 1 0.814 -3.551 -1.792 0.00 0.00 0 +ATOM 45 H 1 1 1.688 -2.161 -1.599 0.00 0.00 0 +ATOM 46 O 1 1 -1.075 -1.043 -2.282 0.00 0.00 0 +ATOM 47 H 1 1 -0.199 -1.434 -2.013 0.00 0.00 0 +ATOM 48 H 1 1 -1.061 -0.086 -2.009 0.00 0.00 0 +ATOM 49 O 1 1 3.259 -6.815 -6.085 0.00 0.00 0 +ATOM 50 H 1 1 2.548 -6.220 -5.748 0.00 0.00 0 +ATOM 51 H 1 1 3.320 -6.497 -7.042 0.00 0.00 0 +ATOM 52 O 1 1 5.453 -5.626 -5.041 0.00 0.00 0 +ATOM 53 H 1 1 4.579 -5.945 -5.375 0.00 0.00 0 +ATOM 54 H 1 1 5.507 -4.715 -5.401 0.00 0.00 0 +ATOM 55 O 1 1 3.104 -6.139 -1.291 0.00 0.00 0 +ATOM 56 H 1 1 3.248 -7.078 -1.584 0.00 0.00 0 +ATOM 57 H 1 1 3.212 -6.237 -0.333 0.00 0.00 0 +ATOM 58 O 1 1 5.506 -5.275 -2.339 0.00 0.00 0 +ATOM 59 H 1 1 5.418 -5.452 -3.268 0.00 0.00 0 +ATOM 60 H 1 1 4.645 -5.606 -2.082 0.00 0.00 0 +ATOM 61 O 1 1 5.583 -2.842 -5.766 0.00 0.00 0 +ATOM 62 H 1 1 6.334 -2.482 -5.357 0.00 0.00 0 +ATOM 63 H 1 1 5.011 -2.129 -5.301 0.00 0.00 0 +ATOM 64 O 1 1 3.719 -1.225 -4.664 0.00 0.00 0 +ATOM 65 H 1 1 2.971 -1.869 -4.816 0.00 0.00 0 +ATOM 66 H 1 1 3.403 -1.327 -3.703 0.00 0.00 0 +ATOM 67 O 1 1 5.689 -2.646 -1.421 0.00 0.00 0 +ATOM 68 H 1 1 5.840 -3.616 -1.677 0.00 0.00 0 +ATOM 69 H 1 1 5.663 -2.667 -0.437 0.00 0.00 0 +ATOM 70 O 1 1 3.329 -1.499 -2.142 0.00 0.00 0 +ATOM 71 H 1 1 4.119 -1.599 -1.694 0.00 0.00 0 +ATOM 72 H 1 1 3.459 -0.522 -1.982 0.00 0.00 0 +ATOM 73 O 1 1 -5.783 1.292 -5.955 0.00 0.00 0 +ATOM 74 H 1 1 -5.863 0.343 -5.836 0.00 0.00 0 +ATOM 75 H 1 1 -5.821 1.308 -6.925 0.00 0.00 0 +ATOM 76 O 1 1 -3.682 2.612 -5.035 0.00 0.00 0 +ATOM 77 H 1 1 -4.455 2.223 -5.437 0.00 0.00 0 +ATOM 78 H 1 1 -2.942 1.946 -5.353 0.00 0.00 0 +ATOM 79 O 1 1 -5.605 1.222 -1.519 0.00 0.00 0 +ATOM 80 H 1 1 -5.754 0.332 -1.905 0.00 0.00 0 +ATOM 81 H 1 1 -6.340 1.736 -1.865 0.00 0.00 0 +ATOM 82 O 1 1 -3.368 2.530 -2.484 0.00 0.00 0 +ATOM 83 H 1 1 -3.528 2.565 -3.459 0.00 0.00 0 +ATOM 84 H 1 1 -4.240 2.040 -2.364 0.00 0.00 0 +ATOM 85 O 1 1 -3.520 5.386 -5.656 0.00 0.00 0 +ATOM 86 H 1 1 -3.763 4.465 -5.354 0.00 0.00 0 +ATOM 87 H 1 1 -4.199 5.730 -5.135 0.00 0.00 0 +ATOM 88 O 1 1 -5.787 6.976 -4.567 0.00 0.00 0 +ATOM 89 H 1 1 -5.719 7.825 -5.059 0.00 0.00 0 +ATOM 90 H 1 1 -5.707 7.160 -3.622 0.00 0.00 0 +ATOM 91 O 1 1 -3.396 5.013 -1.455 0.00 0.00 0 +ATOM 92 H 1 1 -3.167 4.090 -1.740 0.00 0.00 0 +ATOM 93 H 1 1 -2.647 5.455 -1.815 0.00 0.00 0 +ATOM 94 O 1 1 -5.509 6.854 -1.870 0.00 0.00 0 +ATOM 95 H 1 1 -5.131 7.730 -1.650 0.00 0.00 0 +ATOM 96 H 1 1 -4.704 6.315 -1.608 0.00 0.00 0 +ATOM 97 O 1 1 -1.405 1.179 -6.037 0.00 0.00 0 +ATOM 98 H 1 1 -1.332 0.202 -5.741 0.00 0.00 0 +ATOM 99 H 1 1 -1.067 1.197 -6.987 0.00 0.00 0 +ATOM 100 O 1 1 1.015 2.182 -5.113 0.00 0.00 0 +ATOM 101 H 1 1 0.110 2.088 -5.373 0.00 0.00 0 +ATOM 102 H 1 1 0.986 3.005 -5.595 0.00 0.00 0 +ATOM 103 O 1 1 -1.226 1.523 -1.212 0.00 0.00 0 +ATOM 104 H 1 1 -1.866 1.874 -1.841 0.00 0.00 0 +ATOM 105 H 1 1 -0.478 2.087 -1.541 0.00 0.00 0 +ATOM 106 O 1 1 1.096 2.677 -2.440 0.00 0.00 0 +ATOM 107 H 1 1 1.020 2.515 -3.418 0.00 0.00 0 +ATOM 108 H 1 1 1.314 3.679 -2.494 0.00 0.00 0 +ATOM 109 O 1 1 1.320 4.960 -5.839 0.00 0.00 0 +ATOM 110 H 1 1 0.705 5.603 -5.393 0.00 0.00 0 +ATOM 111 H 1 1 2.120 5.375 -5.436 0.00 0.00 0 +ATOM 112 O 1 1 -1.143 6.647 -5.290 0.00 0.00 0 +ATOM 113 H 1 1 -1.434 7.568 -5.544 0.00 0.00 0 +ATOM 114 H 1 1 -1.976 6.224 -5.542 0.00 0.00 0 +ATOM 115 O 1 1 1.216 5.564 -1.461 0.00 0.00 0 +ATOM 116 H 1 1 0.295 5.905 -1.549 0.00 0.00 0 +ATOM 117 H 1 1 1.243 5.289 -0.492 0.00 0.00 0 +ATOM 118 O 1 1 -1.374 6.485 -2.192 0.00 0.00 0 +ATOM 119 H 1 1 -1.158 7.332 -1.804 0.00 0.00 0 +ATOM 120 H 1 1 -1.135 6.757 -3.099 0.00 0.00 0 +ATOM 121 O 1 1 3.513 1.293 -5.650 0.00 0.00 0 +ATOM 122 H 1 1 3.384 0.392 -5.336 0.00 0.00 0 +ATOM 123 H 1 1 2.613 1.463 -5.423 0.00 0.00 0 +ATOM 124 O 1 1 5.744 2.924 -4.735 0.00 0.00 0 +ATOM 125 H 1 1 6.343 2.370 -5.249 0.00 0.00 0 +ATOM 126 H 1 1 4.927 2.443 -5.063 0.00 0.00 0 +ATOM 127 O 1 1 3.634 1.313 -1.230 0.00 0.00 0 +ATOM 128 H 1 1 2.897 1.780 -1.560 0.00 0.00 0 +ATOM 129 H 1 1 4.423 1.828 -1.429 0.00 0.00 0 +ATOM 130 O 1 1 5.896 2.897 -2.047 0.00 0.00 0 +ATOM 131 H 1 1 5.888 2.970 -3.042 0.00 0.00 0 +ATOM 132 H 1 1 5.922 3.819 -1.687 0.00 0.00 0 +ATOM 133 O 1 1 5.947 5.377 -5.970 0.00 0.00 0 +ATOM 134 H 1 1 6.613 5.970 -5.588 0.00 0.00 0 +ATOM 135 H 1 1 5.959 4.544 -5.442 0.00 0.00 0 +ATOM 136 O 1 1 3.429 6.384 -4.989 0.00 0.00 0 +ATOM 137 H 1 1 3.514 7.331 -5.348 0.00 0.00 0 +ATOM 138 H 1 1 4.217 6.219 -5.575 0.00 0.00 0 +ATOM 139 O 1 1 5.558 5.831 -1.089 0.00 0.00 0 +ATOM 140 H 1 1 6.317 6.289 -1.552 0.00 0.00 0 +ATOM 141 H 1 1 4.757 6.330 -1.482 0.00 0.00 0 +ATOM 142 O 1 1 3.562 7.052 -2.382 0.00 0.00 0 +ATOM 143 H 1 1 2.682 6.693 -2.086 0.00 0.00 0 +ATOM 144 H 1 1 3.487 6.745 -3.332 0.00 0.00 0 +ATOM 145 O 1 1 -5.834 -6.506 0.964 0.00 0.00 0 +ATOM 146 H 1 1 -6.758 -6.169 1.207 0.00 0.00 0 +ATOM 147 H 1 1 -5.897 -7.472 1.296 0.00 0.00 0 +ATOM 148 O 1 1 -3.691 -5.236 1.922 0.00 0.00 0 +ATOM 149 H 1 1 -4.394 -5.744 1.472 0.00 0.00 0 +ATOM 150 H 1 1 -2.981 -5.864 1.783 0.00 0.00 0 +ATOM 151 O 1 1 -5.569 -6.377 6.035 0.00 0.00 0 +ATOM 152 H 1 1 -5.539 -6.391 7.052 0.00 0.00 0 +ATOM 153 H 1 1 -6.365 -5.787 5.891 0.00 0.00 0 +ATOM 154 O 1 1 -3.870 -4.843 4.873 0.00 0.00 0 +ATOM 155 H 1 1 -4.167 -5.010 3.996 0.00 0.00 0 +ATOM 156 H 1 1 -4.439 -5.556 5.272 0.00 0.00 0 +ATOM 157 O 1 1 -3.383 -2.633 1.223 0.00 0.00 0 +ATOM 158 H 1 1 -3.353 -3.549 1.537 0.00 0.00 0 +ATOM 159 H 1 1 -2.674 -2.480 1.875 0.00 0.00 0 +ATOM 160 O 1 1 -5.784 -1.567 2.203 0.00 0.00 0 +ATOM 161 H 1 1 -4.965 -1.873 1.728 0.00 0.00 0 +ATOM 162 H 1 1 -5.805 -0.669 1.767 0.00 0.00 0 +ATOM 163 O 1 1 -3.392 -2.294 5.715 0.00 0.00 0 +ATOM 164 H 1 1 -3.378 -3.254 5.574 0.00 0.00 0 +ATOM 165 H 1 1 -2.463 -2.129 5.433 0.00 0.00 0 +ATOM 166 O 1 1 -5.711 -1.022 4.749 0.00 0.00 0 +ATOM 167 H 1 1 -5.839 -1.238 3.789 0.00 0.00 0 +ATOM 168 H 1 1 -4.945 -1.556 4.938 0.00 0.00 0 +ATOM 169 O 1 1 -1.869 -7.046 1.891 0.00 0.00 0 +ATOM 170 H 1 1 -1.069 -6.657 2.265 0.00 0.00 0 +ATOM 171 H 1 1 -1.520 -7.930 1.906 0.00 0.00 0 +ATOM 172 O 1 1 1.084 -5.584 2.503 0.00 0.00 0 +ATOM 173 H 1 1 1.077 -5.391 3.485 0.00 0.00 0 +ATOM 174 H 1 1 1.949 -5.953 2.451 0.00 0.00 0 +ATOM 175 O 1 1 -1.501 -6.380 5.554 0.00 0.00 0 +ATOM 176 H 1 1 -2.380 -6.102 5.245 0.00 0.00 0 +ATOM 177 H 1 1 -1.538 -7.379 5.402 0.00 0.00 0 +ATOM 178 O 1 1 0.833 -5.176 5.035 0.00 0.00 0 +ATOM 179 H 1 1 0.040 -5.693 5.234 0.00 0.00 0 +ATOM 180 H 1 1 0.930 -4.417 5.638 0.00 0.00 0 +ATOM 181 O 1 1 1.070 -2.837 1.437 0.00 0.00 0 +ATOM 182 H 1 1 0.868 -2.771 0.403 0.00 0.00 0 +ATOM 183 H 1 1 1.182 -3.750 1.642 0.00 0.00 0 +ATOM 184 O 1 1 -1.309 -1.681 2.405 0.00 0.00 0 +ATOM 185 H 1 1 -0.450 -2.166 2.013 0.00 0.00 0 +ATOM 186 H 1 1 -1.326 -0.699 1.975 0.00 0.00 0 +ATOM 187 O 1 1 1.133 -2.573 6.091 0.00 0.00 0 +ATOM 188 H 1 1 0.230 -2.203 5.807 0.00 0.00 0 +ATOM 189 H 1 1 1.795 -1.987 5.575 0.00 0.00 0 +ATOM 190 O 1 1 -0.872 -1.206 5.123 0.00 0.00 0 +ATOM 191 H 1 1 -0.809 -1.028 4.209 0.00 0.00 0 +ATOM 192 H 1 1 -0.762 -0.215 5.174 0.00 0.00 0 +ATOM 193 O 1 1 3.333 -6.745 1.209 0.00 0.00 0 +ATOM 194 H 1 1 4.200 -6.377 1.534 0.00 0.00 0 +ATOM 195 H 1 1 3.199 -7.649 1.629 0.00 0.00 0 +ATOM 196 O 1 1 5.617 -5.457 2.139 0.00 0.00 0 +ATOM 197 H 1 1 5.660 -5.137 3.061 0.00 0.00 0 +ATOM 198 H 1 1 5.532 -4.524 1.759 0.00 0.00 0 +ATOM 199 O 1 1 3.330 -6.066 5.843 0.00 0.00 0 +ATOM 200 H 1 1 2.373 -5.790 5.737 0.00 0.00 0 +ATOM 201 H 1 1 3.310 -7.077 5.645 0.00 0.00 0 +ATOM 202 O 1 1 5.751 -4.965 4.888 0.00 0.00 0 +ATOM 203 H 1 1 5.001 -5.281 5.423 0.00 0.00 0 +ATOM 204 H 1 1 5.585 -4.070 5.012 0.00 0.00 0 +ATOM 205 O 1 1 5.560 -2.951 1.301 0.00 0.00 0 +ATOM 206 H 1 1 6.256 -2.369 1.631 0.00 0.00 0 +ATOM 207 H 1 1 4.788 -2.487 1.820 0.00 0.00 0 +ATOM 208 O 1 1 3.404 -1.915 2.306 0.00 0.00 0 +ATOM 209 H 1 1 2.537 -2.376 2.180 0.00 0.00 0 +ATOM 210 H 1 1 3.278 -1.557 3.230 0.00 0.00 0 +ATOM 211 O 1 1 5.458 -2.207 6.050 0.00 0.00 0 +ATOM 212 H 1 1 5.561 -2.528 6.984 0.00 0.00 0 +ATOM 213 H 1 1 6.331 -1.820 5.783 0.00 0.00 0 +ATOM 214 O 1 1 3.059 -1.014 4.852 0.00 0.00 0 +ATOM 215 H 1 1 3.761 -1.319 5.478 0.00 0.00 0 +ATOM 216 H 1 1 3.125 -0.101 5.169 0.00 0.00 0 +ATOM 217 O 1 1 -5.663 1.084 1.306 0.00 0.00 0 +ATOM 218 H 1 1 -5.697 1.177 0.342 0.00 0.00 0 +ATOM 219 H 1 1 -6.412 1.633 1.544 0.00 0.00 0 +ATOM 220 O 1 1 -3.242 2.382 2.261 0.00 0.00 0 +ATOM 221 H 1 1 -3.934 1.744 2.057 0.00 0.00 0 +ATOM 222 H 1 1 -2.572 1.757 1.888 0.00 0.00 0 +ATOM 223 O 1 1 -5.727 1.488 5.712 0.00 0.00 0 +ATOM 224 H 1 1 -5.817 0.576 5.250 0.00 0.00 0 +ATOM 225 H 1 1 -6.422 2.019 5.251 0.00 0.00 0 +ATOM 226 O 1 1 -3.000 2.530 5.154 0.00 0.00 0 +ATOM 227 H 1 1 -3.045 2.593 4.156 0.00 0.00 0 +ATOM 228 H 1 1 -3.825 2.019 5.287 0.00 0.00 0 +ATOM 229 O 1 1 -3.394 5.031 1.208 0.00 0.00 0 +ATOM 230 H 1 1 -3.545 5.012 0.264 0.00 0.00 0 +ATOM 231 H 1 1 -3.352 4.115 1.537 0.00 0.00 0 +ATOM 232 O 1 1 -5.707 6.599 2.009 0.00 0.00 0 +ATOM 233 H 1 1 -4.902 6.121 1.758 0.00 0.00 0 +ATOM 234 H 1 1 -5.710 6.507 3.001 0.00 0.00 0 +ATOM 235 O 1 1 -3.312 5.298 5.841 0.00 0.00 0 +ATOM 236 H 1 1 -3.022 5.299 6.846 0.00 0.00 0 +ATOM 237 H 1 1 -3.207 4.395 5.640 0.00 0.00 0 +ATOM 238 O 1 1 -5.509 6.470 4.790 0.00 0.00 0 +ATOM 239 H 1 1 -5.376 7.326 5.200 0.00 0.00 0 +ATOM 240 H 1 1 -4.571 6.216 5.072 0.00 0.00 0 +ATOM 241 O 1 1 -1.169 0.787 1.470 0.00 0.00 0 +ATOM 242 H 1 1 -1.269 1.166 0.526 0.00 0.00 0 +ATOM 243 H 1 1 -0.242 1.132 1.530 0.00 0.00 0 +ATOM 244 O 1 1 1.111 2.169 2.163 0.00 0.00 0 +ATOM 245 H 1 1 1.237 2.482 3.138 0.00 0.00 0 +ATOM 246 H 1 1 1.975 1.675 1.900 0.00 0.00 0 +ATOM 247 O 1 1 -0.719 1.398 5.971 0.00 0.00 0 +ATOM 248 H 1 1 -1.563 1.897 5.848 0.00 0.00 0 +ATOM 249 H 1 1 -0.096 2.065 5.685 0.00 0.00 0 +ATOM 250 O 1 1 1.465 2.951 4.646 0.00 0.00 0 +ATOM 251 H 1 1 1.589 3.828 5.043 0.00 0.00 0 +ATOM 252 H 1 1 2.140 2.480 5.198 0.00 0.00 0 +ATOM 253 O 1 1 1.144 4.851 1.243 0.00 0.00 0 +ATOM 254 H 1 1 0.861 3.950 1.448 0.00 0.00 0 +ATOM 255 H 1 1 0.377 5.281 1.670 0.00 0.00 0 +ATOM 256 O 1 1 -1.005 6.088 2.227 0.00 0.00 0 +ATOM 257 H 1 1 -1.935 5.839 2.221 0.00 0.00 0 +ATOM 258 H 1 1 -1.059 6.105 3.227 0.00 0.00 0 +ATOM 259 O 1 1 1.529 5.142 6.135 0.00 0.00 0 +ATOM 260 H 1 1 1.469 4.807 7.023 0.00 0.00 0 +ATOM 261 H 1 1 2.180 5.904 6.005 0.00 0.00 0 +ATOM 262 O 1 1 -0.959 6.511 4.977 0.00 0.00 0 +ATOM 263 H 1 1 -1.560 6.036 5.503 0.00 0.00 0 +ATOM 264 H 1 1 -0.091 6.205 5.290 0.00 0.00 0 +ATOM 265 O 1 1 3.351 0.801 1.407 0.00 0.00 0 +ATOM 266 H 1 1 3.485 0.778 0.493 0.00 0.00 0 +ATOM 267 H 1 1 3.607 -0.124 1.704 0.00 0.00 0 +ATOM 268 O 1 1 5.603 2.483 1.936 0.00 0.00 0 +ATOM 269 H 1 1 4.746 2.128 1.755 0.00 0.00 0 +ATOM 270 H 1 1 5.571 3.405 1.627 0.00 0.00 0 +ATOM 271 O 1 1 3.339 1.689 6.196 0.00 0.00 0 +ATOM 272 H 1 1 3.716 1.560 7.127 0.00 0.00 0 +ATOM 273 H 1 1 4.178 1.889 5.718 0.00 0.00 0 +ATOM 274 O 1 1 5.478 2.470 4.681 0.00 0.00 0 +ATOM 275 H 1 1 5.592 2.466 3.682 0.00 0.00 0 +ATOM 276 H 1 1 5.762 3.413 4.920 0.00 0.00 0 +ATOM 277 O 1 1 5.547 5.239 1.468 0.00 0.00 0 +ATOM 278 H 1 1 5.572 5.411 0.505 0.00 0.00 0 +ATOM 279 H 1 1 6.347 5.777 1.767 0.00 0.00 0 +ATOM 280 O 1 1 3.335 6.544 2.624 0.00 0.00 0 +ATOM 281 H 1 1 2.719 5.916 2.271 0.00 0.00 0 +ATOM 282 H 1 1 4.122 5.971 2.213 0.00 0.00 0 +ATOM 283 O 1 1 5.992 4.924 5.876 0.00 0.00 0 +ATOM 284 H 1 1 6.105 5.036 6.841 0.00 0.00 0 +ATOM 285 H 1 1 6.741 5.425 5.591 0.00 0.00 0 +ATOM 286 O 1 1 3.680 6.945 5.419 0.00 0.00 0 +ATOM 287 H 1 1 3.685 6.597 4.516 0.00 0.00 0 +ATOM 288 H 1 1 4.439 6.408 5.483 0.00 0.00 0 +END +TITLE Step: 60 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.430 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.551 -6.222 -5.469 0.00 0.00 0 +ATOM 2 H 1 1 -4.889 -5.481 -5.375 0.00 0.00 0 +ATOM 3 H 1 1 -6.399 -5.778 -5.249 0.00 0.00 0 +ATOM 4 O 1 1 -3.418 -4.869 -4.765 0.00 0.00 0 +ATOM 5 H 1 1 -3.018 -4.752 -3.833 0.00 0.00 0 +ATOM 6 H 1 1 -3.454 -3.981 -5.211 0.00 0.00 0 +ATOM 7 O 1 1 -5.393 -5.884 -1.756 0.00 0.00 0 +ATOM 8 H 1 1 -6.451 -5.691 -2.265 0.00 0.00 0 +ATOM 9 H 1 1 -5.607 -5.770 -0.891 0.00 0.00 0 +ATOM 10 O 1 1 -2.789 -5.125 -2.138 0.00 0.00 0 +ATOM 11 H 1 1 -3.619 -5.526 -1.807 0.00 0.00 0 +ATOM 12 H 1 1 -2.867 -4.177 -1.905 0.00 0.00 0 +ATOM 13 O 1 1 -3.237 -2.525 -5.944 0.00 0.00 0 +ATOM 14 H 1 1 -2.285 -2.280 -5.773 0.00 0.00 0 +ATOM 15 H 1 1 -3.205 -2.367 -6.895 0.00 0.00 0 +ATOM 16 O 1 1 -5.846 -1.882 -4.795 0.00 0.00 0 +ATOM 17 H 1 1 -4.802 -2.146 -5.009 0.00 0.00 0 +ATOM 18 H 1 1 -5.714 -1.881 -3.665 0.00 0.00 0 +ATOM 19 O 1 1 -2.956 -2.628 -1.454 0.00 0.00 0 +ATOM 20 H 1 1 -2.272 -2.025 -1.757 0.00 0.00 0 +ATOM 21 H 1 1 -3.065 -2.353 -0.496 0.00 0.00 0 +ATOM 22 O 1 1 -5.402 -1.419 -2.229 0.00 0.00 0 +ATOM 23 H 1 1 -4.636 -2.007 -1.912 0.00 0.00 0 +ATOM 24 H 1 1 -6.196 -1.886 -2.026 0.00 0.00 0 +ATOM 25 O 1 1 -1.352 -6.349 -5.972 0.00 0.00 0 +ATOM 26 H 1 1 -2.189 -5.862 -5.649 0.00 0.00 0 +ATOM 27 H 1 1 -1.351 -6.086 -6.895 0.00 0.00 0 +ATOM 28 O 1 1 1.104 -5.352 -5.165 0.00 0.00 0 +ATOM 29 H 1 1 0.343 -5.775 -5.478 0.00 0.00 0 +ATOM 30 H 1 1 0.963 -5.324 -4.224 0.00 0.00 0 +ATOM 31 O 1 1 -0.886 -6.813 -1.082 0.00 0.00 0 +ATOM 32 H 1 1 -1.627 -6.346 -1.441 0.00 0.00 0 +ATOM 33 H 1 1 -1.080 -6.821 -0.081 0.00 0.00 0 +ATOM 34 O 1 1 0.753 -5.133 -2.550 0.00 0.00 0 +ATOM 35 H 1 1 0.268 -5.750 -2.127 0.00 0.00 0 +ATOM 36 H 1 1 1.600 -5.363 -2.162 0.00 0.00 0 +ATOM 37 O 1 1 1.483 -2.558 -5.862 0.00 0.00 0 +ATOM 38 H 1 1 1.473 -3.554 -5.894 0.00 0.00 0 +ATOM 39 H 1 1 1.076 -2.453 -6.720 0.00 0.00 0 +ATOM 40 O 1 1 -0.842 -1.329 -5.027 0.00 0.00 0 +ATOM 41 H 1 1 -0.051 -1.795 -5.140 0.00 0.00 0 +ATOM 42 H 1 1 -0.835 -1.320 -4.063 0.00 0.00 0 +ATOM 43 O 1 1 0.950 -2.704 -1.243 0.00 0.00 0 +ATOM 44 H 1 1 0.947 -3.398 -1.847 0.00 0.00 0 +ATOM 45 H 1 1 1.695 -2.190 -1.582 0.00 0.00 0 +ATOM 46 O 1 1 -1.084 -1.040 -2.261 0.00 0.00 0 +ATOM 47 H 1 1 -0.071 -1.446 -1.986 0.00 0.00 0 +ATOM 48 H 1 1 -0.958 -0.169 -2.017 0.00 0.00 0 +ATOM 49 O 1 1 3.259 -6.815 -6.045 0.00 0.00 0 +ATOM 50 H 1 1 2.573 -6.176 -5.640 0.00 0.00 0 +ATOM 51 H 1 1 3.304 -6.544 -6.900 0.00 0.00 0 +ATOM 52 O 1 1 5.464 -5.612 -5.012 0.00 0.00 0 +ATOM 53 H 1 1 4.437 -5.971 -5.399 0.00 0.00 0 +ATOM 54 H 1 1 5.504 -4.761 -5.403 0.00 0.00 0 +ATOM 55 O 1 1 3.114 -6.158 -1.298 0.00 0.00 0 +ATOM 56 H 1 1 3.283 -7.112 -1.547 0.00 0.00 0 +ATOM 57 H 1 1 3.187 -6.241 -0.350 0.00 0.00 0 +ATOM 58 O 1 1 5.506 -5.276 -2.318 0.00 0.00 0 +ATOM 59 H 1 1 5.527 -5.491 -3.242 0.00 0.00 0 +ATOM 60 H 1 1 4.593 -5.623 -2.062 0.00 0.00 0 +ATOM 61 O 1 1 5.578 -2.831 -5.730 0.00 0.00 0 +ATOM 62 H 1 1 6.449 -2.501 -5.340 0.00 0.00 0 +ATOM 63 H 1 1 5.008 -2.186 -5.216 0.00 0.00 0 +ATOM 64 O 1 1 3.731 -1.233 -4.651 0.00 0.00 0 +ATOM 65 H 1 1 3.012 -1.699 -4.882 0.00 0.00 0 +ATOM 66 H 1 1 3.427 -1.178 -3.698 0.00 0.00 0 +ATOM 67 O 1 1 5.699 -2.638 -1.403 0.00 0.00 0 +ATOM 68 H 1 1 5.844 -3.642 -1.724 0.00 0.00 0 +ATOM 69 H 1 1 5.574 -2.750 -0.412 0.00 0.00 0 +ATOM 70 O 1 1 3.345 -1.496 -2.117 0.00 0.00 0 +ATOM 71 H 1 1 4.171 -1.766 -1.691 0.00 0.00 0 +ATOM 72 H 1 1 3.300 -0.491 -1.935 0.00 0.00 0 +ATOM 73 O 1 1 -5.790 1.292 -5.921 0.00 0.00 0 +ATOM 74 H 1 1 -5.802 0.353 -5.837 0.00 0.00 0 +ATOM 75 H 1 1 -5.900 1.352 -6.889 0.00 0.00 0 +ATOM 76 O 1 1 -3.691 2.614 -4.981 0.00 0.00 0 +ATOM 77 H 1 1 -4.431 2.239 -5.489 0.00 0.00 0 +ATOM 78 H 1 1 -2.976 2.071 -5.275 0.00 0.00 0 +ATOM 79 O 1 1 -5.611 1.229 -1.520 0.00 0.00 0 +ATOM 80 H 1 1 -5.756 0.367 -1.877 0.00 0.00 0 +ATOM 81 H 1 1 -6.324 1.794 -1.909 0.00 0.00 0 +ATOM 82 O 1 1 -3.381 2.533 -2.459 0.00 0.00 0 +ATOM 83 H 1 1 -3.397 2.599 -3.488 0.00 0.00 0 +ATOM 84 H 1 1 -4.125 1.973 -2.268 0.00 0.00 0 +ATOM 85 O 1 1 -3.505 5.393 -5.612 0.00 0.00 0 +ATOM 86 H 1 1 -3.769 4.304 -5.310 0.00 0.00 0 +ATOM 87 H 1 1 -4.263 5.742 -5.163 0.00 0.00 0 +ATOM 88 O 1 1 -5.776 6.960 -4.539 0.00 0.00 0 +ATOM 89 H 1 1 -5.735 7.897 -5.098 0.00 0.00 0 +ATOM 90 H 1 1 -5.744 7.324 -3.633 0.00 0.00 0 +ATOM 91 O 1 1 -3.388 5.010 -1.456 0.00 0.00 0 +ATOM 92 H 1 1 -3.170 4.151 -1.697 0.00 0.00 0 +ATOM 93 H 1 1 -2.579 5.475 -1.791 0.00 0.00 0 +ATOM 94 O 1 1 -5.495 6.864 -1.870 0.00 0.00 0 +ATOM 95 H 1 1 -5.188 7.679 -1.683 0.00 0.00 0 +ATOM 96 H 1 1 -4.680 6.233 -1.576 0.00 0.00 0 +ATOM 97 O 1 1 -1.416 1.183 -6.003 0.00 0.00 0 +ATOM 98 H 1 1 -1.333 0.274 -5.784 0.00 0.00 0 +ATOM 99 H 1 1 -1.064 1.159 -6.889 0.00 0.00 0 +ATOM 100 O 1 1 1.013 2.173 -5.102 0.00 0.00 0 +ATOM 101 H 1 1 0.006 2.024 -5.288 0.00 0.00 0 +ATOM 102 H 1 1 1.047 3.058 -5.559 0.00 0.00 0 +ATOM 103 O 1 1 -1.210 1.532 -1.204 0.00 0.00 0 +ATOM 104 H 1 1 -1.908 1.831 -1.840 0.00 0.00 0 +ATOM 105 H 1 1 -0.476 2.063 -1.440 0.00 0.00 0 +ATOM 106 O 1 1 1.107 2.681 -2.431 0.00 0.00 0 +ATOM 107 H 1 1 1.068 2.461 -3.380 0.00 0.00 0 +ATOM 108 H 1 1 1.283 3.705 -2.473 0.00 0.00 0 +ATOM 109 O 1 1 1.298 4.964 -5.793 0.00 0.00 0 +ATOM 110 H 1 1 0.727 5.553 -5.364 0.00 0.00 0 +ATOM 111 H 1 1 2.178 5.306 -5.397 0.00 0.00 0 +ATOM 112 O 1 1 -1.132 6.656 -5.263 0.00 0.00 0 +ATOM 113 H 1 1 -1.398 7.483 -5.468 0.00 0.00 0 +ATOM 114 H 1 1 -1.923 6.222 -5.524 0.00 0.00 0 +ATOM 115 O 1 1 1.202 5.549 -1.459 0.00 0.00 0 +ATOM 116 H 1 1 0.266 5.851 -1.572 0.00 0.00 0 +ATOM 117 H 1 1 1.257 5.334 -0.419 0.00 0.00 0 +ATOM 118 O 1 1 -1.361 6.485 -2.171 0.00 0.00 0 +ATOM 119 H 1 1 -1.057 7.408 -1.647 0.00 0.00 0 +ATOM 120 H 1 1 -1.218 6.702 -3.147 0.00 0.00 0 +ATOM 121 O 1 1 3.510 1.285 -5.608 0.00 0.00 0 +ATOM 122 H 1 1 3.470 0.378 -5.359 0.00 0.00 0 +ATOM 123 H 1 1 2.503 1.587 -5.454 0.00 0.00 0 +ATOM 124 O 1 1 5.752 2.905 -4.704 0.00 0.00 0 +ATOM 125 H 1 1 6.421 2.422 -5.184 0.00 0.00 0 +ATOM 126 H 1 1 4.924 2.484 -4.968 0.00 0.00 0 +ATOM 127 O 1 1 3.640 1.303 -1.213 0.00 0.00 0 +ATOM 128 H 1 1 2.943 1.774 -1.534 0.00 0.00 0 +ATOM 129 H 1 1 4.363 1.814 -1.415 0.00 0.00 0 +ATOM 130 O 1 1 5.880 2.888 -2.044 0.00 0.00 0 +ATOM 131 H 1 1 5.886 3.035 -3.063 0.00 0.00 0 +ATOM 132 H 1 1 5.905 3.821 -1.674 0.00 0.00 0 +ATOM 133 O 1 1 5.955 5.380 -5.935 0.00 0.00 0 +ATOM 134 H 1 1 6.675 6.013 -5.533 0.00 0.00 0 +ATOM 135 H 1 1 5.864 4.543 -5.304 0.00 0.00 0 +ATOM 136 O 1 1 3.422 6.402 -4.982 0.00 0.00 0 +ATOM 137 H 1 1 3.421 7.296 -5.293 0.00 0.00 0 +ATOM 138 H 1 1 4.278 6.107 -5.557 0.00 0.00 0 +ATOM 139 O 1 1 5.571 5.847 -1.078 0.00 0.00 0 +ATOM 140 H 1 1 6.290 6.336 -1.521 0.00 0.00 0 +ATOM 141 H 1 1 4.839 6.288 -1.359 0.00 0.00 0 +ATOM 142 O 1 1 3.568 7.048 -2.343 0.00 0.00 0 +ATOM 143 H 1 1 2.737 6.715 -2.116 0.00 0.00 0 +ATOM 144 H 1 1 3.423 6.789 -3.330 0.00 0.00 0 +ATOM 145 O 1 1 -5.846 -6.526 0.947 0.00 0.00 0 +ATOM 146 H 1 1 -6.683 -6.263 1.183 0.00 0.00 0 +ATOM 147 H 1 1 -5.923 -7.393 1.257 0.00 0.00 0 +ATOM 148 O 1 1 -3.699 -5.226 1.909 0.00 0.00 0 +ATOM 149 H 1 1 -4.366 -5.781 1.512 0.00 0.00 0 +ATOM 150 H 1 1 -2.845 -5.866 1.779 0.00 0.00 0 +ATOM 151 O 1 1 -5.581 -6.387 5.994 0.00 0.00 0 +ATOM 152 H 1 1 -5.496 -6.481 6.935 0.00 0.00 0 +ATOM 153 H 1 1 -6.489 -5.851 5.885 0.00 0.00 0 +ATOM 154 O 1 1 -3.859 -4.841 4.843 0.00 0.00 0 +ATOM 155 H 1 1 -4.188 -4.926 3.956 0.00 0.00 0 +ATOM 156 H 1 1 -4.465 -5.472 5.250 0.00 0.00 0 +ATOM 157 O 1 1 -3.384 -2.630 1.231 0.00 0.00 0 +ATOM 158 H 1 1 -3.469 -3.689 1.529 0.00 0.00 0 +ATOM 159 H 1 1 -2.604 -2.431 1.881 0.00 0.00 0 +ATOM 160 O 1 1 -5.769 -1.563 2.171 0.00 0.00 0 +ATOM 161 H 1 1 -4.999 -1.856 1.685 0.00 0.00 0 +ATOM 162 H 1 1 -5.843 -0.644 1.802 0.00 0.00 0 +ATOM 163 O 1 1 -3.407 -2.296 5.671 0.00 0.00 0 +ATOM 164 H 1 1 -3.356 -3.305 5.488 0.00 0.00 0 +ATOM 165 H 1 1 -2.474 -2.183 5.434 0.00 0.00 0 +ATOM 166 O 1 1 -5.715 -1.026 4.720 0.00 0.00 0 +ATOM 167 H 1 1 -5.877 -1.241 3.671 0.00 0.00 0 +ATOM 168 H 1 1 -4.997 -1.587 4.938 0.00 0.00 0 +ATOM 169 O 1 1 -1.870 -7.040 1.901 0.00 0.00 0 +ATOM 170 H 1 1 -1.087 -6.598 2.269 0.00 0.00 0 +ATOM 171 H 1 1 -1.467 -7.952 1.878 0.00 0.00 0 +ATOM 172 O 1 1 1.096 -5.574 2.497 0.00 0.00 0 +ATOM 173 H 1 1 1.045 -5.423 3.404 0.00 0.00 0 +ATOM 174 H 1 1 1.912 -5.955 2.413 0.00 0.00 0 +ATOM 175 O 1 1 -1.495 -6.382 5.533 0.00 0.00 0 +ATOM 176 H 1 1 -2.379 -6.091 5.163 0.00 0.00 0 +ATOM 177 H 1 1 -1.531 -7.352 5.314 0.00 0.00 0 +ATOM 178 O 1 1 0.854 -5.185 5.001 0.00 0.00 0 +ATOM 179 H 1 1 0.037 -5.710 5.196 0.00 0.00 0 +ATOM 180 H 1 1 0.924 -4.465 5.579 0.00 0.00 0 +ATOM 181 O 1 1 1.074 -2.841 1.439 0.00 0.00 0 +ATOM 182 H 1 1 0.779 -2.773 0.236 0.00 0.00 0 +ATOM 183 H 1 1 1.277 -3.786 1.595 0.00 0.00 0 +ATOM 184 O 1 1 -1.304 -1.679 2.389 0.00 0.00 0 +ATOM 185 H 1 1 -0.289 -2.052 1.978 0.00 0.00 0 +ATOM 186 H 1 1 -1.305 -0.893 2.006 0.00 0.00 0 +ATOM 187 O 1 1 1.109 -2.581 6.065 0.00 0.00 0 +ATOM 188 H 1 1 0.306 -2.113 5.723 0.00 0.00 0 +ATOM 189 H 1 1 1.734 -1.912 5.504 0.00 0.00 0 +ATOM 190 O 1 1 -0.850 -1.204 5.096 0.00 0.00 0 +ATOM 191 H 1 1 -0.868 -1.165 4.143 0.00 0.00 0 +ATOM 192 H 1 1 -0.813 -0.027 5.181 0.00 0.00 0 +ATOM 193 O 1 1 3.337 -6.730 1.200 0.00 0.00 0 +ATOM 194 H 1 1 4.175 -6.332 1.484 0.00 0.00 0 +ATOM 195 H 1 1 3.262 -7.665 1.701 0.00 0.00 0 +ATOM 196 O 1 1 5.606 -5.460 2.120 0.00 0.00 0 +ATOM 197 H 1 1 5.714 -5.230 3.102 0.00 0.00 0 +ATOM 198 H 1 1 5.559 -4.482 1.709 0.00 0.00 0 +ATOM 199 O 1 1 3.331 -6.064 5.799 0.00 0.00 0 +ATOM 200 H 1 1 2.480 -5.880 5.734 0.00 0.00 0 +ATOM 201 H 1 1 3.238 -7.045 5.619 0.00 0.00 0 +ATOM 202 O 1 1 5.730 -4.974 4.857 0.00 0.00 0 +ATOM 203 H 1 1 5.000 -5.346 5.386 0.00 0.00 0 +ATOM 204 H 1 1 5.704 -4.021 5.024 0.00 0.00 0 +ATOM 205 O 1 1 5.561 -2.946 1.308 0.00 0.00 0 +ATOM 206 H 1 1 6.287 -2.294 1.585 0.00 0.00 0 +ATOM 207 H 1 1 4.708 -2.592 1.680 0.00 0.00 0 +ATOM 208 O 1 1 3.395 -1.909 2.288 0.00 0.00 0 +ATOM 209 H 1 1 2.672 -2.434 2.087 0.00 0.00 0 +ATOM 210 H 1 1 3.341 -1.575 3.194 0.00 0.00 0 +ATOM 211 O 1 1 5.471 -2.196 6.012 0.00 0.00 0 +ATOM 212 H 1 1 5.527 -2.548 6.981 0.00 0.00 0 +ATOM 213 H 1 1 6.333 -1.804 5.818 0.00 0.00 0 +ATOM 214 O 1 1 3.051 -1.012 4.839 0.00 0.00 0 +ATOM 215 H 1 1 3.658 -1.434 5.389 0.00 0.00 0 +ATOM 216 H 1 1 3.110 -0.118 5.221 0.00 0.00 0 +ATOM 217 O 1 1 -5.651 1.077 1.301 0.00 0.00 0 +ATOM 218 H 1 1 -5.705 1.206 0.381 0.00 0.00 0 +ATOM 219 H 1 1 -6.438 1.661 1.499 0.00 0.00 0 +ATOM 220 O 1 1 -3.247 2.373 2.237 0.00 0.00 0 +ATOM 221 H 1 1 -4.011 1.859 1.952 0.00 0.00 0 +ATOM 222 H 1 1 -2.536 1.769 1.913 0.00 0.00 0 +ATOM 223 O 1 1 -5.716 1.481 5.665 0.00 0.00 0 +ATOM 224 H 1 1 -5.797 0.626 5.139 0.00 0.00 0 +ATOM 225 H 1 1 -6.500 2.102 5.262 0.00 0.00 0 +ATOM 226 O 1 1 -3.023 2.539 5.116 0.00 0.00 0 +ATOM 227 H 1 1 -3.079 2.667 4.154 0.00 0.00 0 +ATOM 228 H 1 1 -3.894 1.896 5.222 0.00 0.00 0 +ATOM 229 O 1 1 -3.407 5.022 1.223 0.00 0.00 0 +ATOM 230 H 1 1 -3.540 5.042 0.242 0.00 0.00 0 +ATOM 231 H 1 1 -3.363 4.120 1.477 0.00 0.00 0 +ATOM 232 O 1 1 -5.699 6.589 1.998 0.00 0.00 0 +ATOM 233 H 1 1 -4.923 6.151 1.740 0.00 0.00 0 +ATOM 234 H 1 1 -5.733 6.553 2.985 0.00 0.00 0 +ATOM 235 O 1 1 -3.320 5.292 5.801 0.00 0.00 0 +ATOM 236 H 1 1 -2.965 5.325 6.880 0.00 0.00 0 +ATOM 237 H 1 1 -3.220 4.415 5.590 0.00 0.00 0 +ATOM 238 O 1 1 -5.497 6.486 4.767 0.00 0.00 0 +ATOM 239 H 1 1 -5.437 7.413 5.128 0.00 0.00 0 +ATOM 240 H 1 1 -4.495 6.124 4.897 0.00 0.00 0 +ATOM 241 O 1 1 -1.178 0.794 1.459 0.00 0.00 0 +ATOM 242 H 1 1 -1.345 1.118 0.632 0.00 0.00 0 +ATOM 243 H 1 1 -0.157 1.071 1.490 0.00 0.00 0 +ATOM 244 O 1 1 1.094 2.173 2.159 0.00 0.00 0 +ATOM 245 H 1 1 1.249 2.462 3.109 0.00 0.00 0 +ATOM 246 H 1 1 1.968 1.641 1.868 0.00 0.00 0 +ATOM 247 O 1 1 -0.727 1.400 5.941 0.00 0.00 0 +ATOM 248 H 1 1 -1.508 1.882 5.818 0.00 0.00 0 +ATOM 249 H 1 1 -0.046 2.007 5.600 0.00 0.00 0 +ATOM 250 O 1 1 1.481 2.938 4.624 0.00 0.00 0 +ATOM 251 H 1 1 1.608 3.842 5.014 0.00 0.00 0 +ATOM 252 H 1 1 2.211 2.522 5.058 0.00 0.00 0 +ATOM 253 O 1 1 1.150 4.846 1.220 0.00 0.00 0 +ATOM 254 H 1 1 0.876 3.900 1.395 0.00 0.00 0 +ATOM 255 H 1 1 0.365 5.419 1.658 0.00 0.00 0 +ATOM 256 O 1 1 -1.002 6.078 2.223 0.00 0.00 0 +ATOM 257 H 1 1 -1.983 5.886 2.141 0.00 0.00 0 +ATOM 258 H 1 1 -0.991 6.222 3.191 0.00 0.00 0 +ATOM 259 O 1 1 1.519 5.143 6.092 0.00 0.00 0 +ATOM 260 H 1 1 1.593 4.890 7.115 0.00 0.00 0 +ATOM 261 H 1 1 2.251 5.950 6.019 0.00 0.00 0 +ATOM 262 O 1 1 -0.963 6.499 4.942 0.00 0.00 0 +ATOM 263 H 1 1 -1.648 6.160 5.479 0.00 0.00 0 +ATOM 264 H 1 1 -0.127 6.166 5.375 0.00 0.00 0 +ATOM 265 O 1 1 3.341 0.805 1.395 0.00 0.00 0 +ATOM 266 H 1 1 3.504 0.743 0.416 0.00 0.00 0 +ATOM 267 H 1 1 3.690 -0.144 1.722 0.00 0.00 0 +ATOM 268 O 1 1 5.595 2.497 1.918 0.00 0.00 0 +ATOM 269 H 1 1 4.727 2.147 1.717 0.00 0.00 0 +ATOM 270 H 1 1 5.591 3.386 1.558 0.00 0.00 0 +ATOM 271 O 1 1 3.325 1.699 6.165 0.00 0.00 0 +ATOM 272 H 1 1 3.612 1.521 7.029 0.00 0.00 0 +ATOM 273 H 1 1 4.177 1.876 5.650 0.00 0.00 0 +ATOM 274 O 1 1 5.485 2.491 4.664 0.00 0.00 0 +ATOM 275 H 1 1 5.652 2.399 3.750 0.00 0.00 0 +ATOM 276 H 1 1 5.836 3.375 4.896 0.00 0.00 0 +ATOM 277 O 1 1 5.533 5.234 1.470 0.00 0.00 0 +ATOM 278 H 1 1 5.600 5.437 0.362 0.00 0.00 0 +ATOM 279 H 1 1 6.305 5.839 1.667 0.00 0.00 0 +ATOM 280 O 1 1 3.348 6.531 2.583 0.00 0.00 0 +ATOM 281 H 1 1 2.576 5.993 2.303 0.00 0.00 0 +ATOM 282 H 1 1 4.023 6.132 2.301 0.00 0.00 0 +ATOM 283 O 1 1 5.985 4.923 5.837 0.00 0.00 0 +ATOM 284 H 1 1 6.121 4.971 6.767 0.00 0.00 0 +ATOM 285 H 1 1 6.777 5.399 5.489 0.00 0.00 0 +ATOM 286 O 1 1 3.674 6.950 5.363 0.00 0.00 0 +ATOM 287 H 1 1 3.590 6.617 4.432 0.00 0.00 0 +ATOM 288 H 1 1 4.460 6.398 5.507 0.00 0.00 0 +END +TITLE Step: 70 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.320 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.544 -6.216 -5.416 0.00 0.00 0 +ATOM 2 H 1 1 -4.908 -5.497 -5.433 0.00 0.00 0 +ATOM 3 H 1 1 -6.412 -5.782 -5.166 0.00 0.00 0 +ATOM 4 O 1 1 -3.411 -4.870 -4.732 0.00 0.00 0 +ATOM 5 H 1 1 -2.976 -4.752 -3.845 0.00 0.00 0 +ATOM 6 H 1 1 -3.440 -3.976 -5.113 0.00 0.00 0 +ATOM 7 O 1 1 -5.397 -5.889 -1.741 0.00 0.00 0 +ATOM 8 H 1 1 -6.363 -5.728 -2.186 0.00 0.00 0 +ATOM 9 H 1 1 -5.615 -5.740 -0.816 0.00 0.00 0 +ATOM 10 O 1 1 -2.795 -5.118 -2.117 0.00 0.00 0 +ATOM 11 H 1 1 -3.603 -5.576 -1.823 0.00 0.00 0 +ATOM 12 H 1 1 -2.866 -4.167 -1.881 0.00 0.00 0 +ATOM 13 O 1 1 -3.235 -2.524 -5.884 0.00 0.00 0 +ATOM 14 H 1 1 -2.348 -2.278 -5.662 0.00 0.00 0 +ATOM 15 H 1 1 -3.234 -2.366 -6.860 0.00 0.00 0 +ATOM 16 O 1 1 -5.843 -1.882 -4.761 0.00 0.00 0 +ATOM 17 H 1 1 -4.896 -2.127 -5.033 0.00 0.00 0 +ATOM 18 H 1 1 -5.774 -1.853 -3.628 0.00 0.00 0 +ATOM 19 O 1 1 -2.968 -2.633 -1.453 0.00 0.00 0 +ATOM 20 H 1 1 -2.228 -2.086 -1.787 0.00 0.00 0 +ATOM 21 H 1 1 -3.095 -2.437 -0.491 0.00 0.00 0 +ATOM 22 O 1 1 -5.398 -1.418 -2.214 0.00 0.00 0 +ATOM 23 H 1 1 -4.692 -1.998 -1.936 0.00 0.00 0 +ATOM 24 H 1 1 -6.236 -1.879 -1.960 0.00 0.00 0 +ATOM 25 O 1 1 -1.359 -6.347 -5.907 0.00 0.00 0 +ATOM 26 H 1 1 -2.148 -5.882 -5.589 0.00 0.00 0 +ATOM 27 H 1 1 -1.295 -6.088 -6.896 0.00 0.00 0 +ATOM 28 O 1 1 1.100 -5.356 -5.127 0.00 0.00 0 +ATOM 29 H 1 1 0.324 -5.828 -5.483 0.00 0.00 0 +ATOM 30 H 1 1 1.005 -5.345 -4.138 0.00 0.00 0 +ATOM 31 O 1 1 -0.882 -6.807 -1.083 0.00 0.00 0 +ATOM 32 H 1 1 -1.667 -6.377 -1.515 0.00 0.00 0 +ATOM 33 H 1 1 -1.128 -6.777 -0.215 0.00 0.00 0 +ATOM 34 O 1 1 0.749 -5.137 -2.528 0.00 0.00 0 +ATOM 35 H 1 1 0.243 -5.812 -2.032 0.00 0.00 0 +ATOM 36 H 1 1 1.577 -5.361 -2.154 0.00 0.00 0 +ATOM 37 O 1 1 1.473 -2.557 -5.819 0.00 0.00 0 +ATOM 38 H 1 1 1.469 -3.514 -5.788 0.00 0.00 0 +ATOM 39 H 1 1 1.074 -2.333 -6.706 0.00 0.00 0 +ATOM 40 O 1 1 -0.854 -1.321 -5.000 0.00 0.00 0 +ATOM 41 H 1 1 -0.019 -1.809 -5.142 0.00 0.00 0 +ATOM 42 H 1 1 -0.886 -1.374 -4.035 0.00 0.00 0 +ATOM 43 O 1 1 0.951 -2.727 -1.238 0.00 0.00 0 +ATOM 44 H 1 1 1.062 -3.358 -1.962 0.00 0.00 0 +ATOM 45 H 1 1 1.748 -2.243 -1.571 0.00 0.00 0 +ATOM 46 O 1 1 -1.080 -1.050 -2.240 0.00 0.00 0 +ATOM 47 H 1 1 -0.180 -1.396 -1.988 0.00 0.00 0 +ATOM 48 H 1 1 -0.875 -0.123 -1.964 0.00 0.00 0 +ATOM 49 O 1 1 3.258 -6.809 -5.982 0.00 0.00 0 +ATOM 50 H 1 1 2.610 -6.183 -5.581 0.00 0.00 0 +ATOM 51 H 1 1 3.292 -6.552 -6.930 0.00 0.00 0 +ATOM 52 O 1 1 5.465 -5.605 -4.981 0.00 0.00 0 +ATOM 53 H 1 1 4.523 -5.957 -5.352 0.00 0.00 0 +ATOM 54 H 1 1 5.484 -4.729 -5.425 0.00 0.00 0 +ATOM 55 O 1 1 3.121 -6.176 -1.313 0.00 0.00 0 +ATOM 56 H 1 1 3.316 -7.111 -1.504 0.00 0.00 0 +ATOM 57 H 1 1 3.143 -6.277 -0.285 0.00 0.00 0 +ATOM 58 O 1 1 5.506 -5.278 -2.290 0.00 0.00 0 +ATOM 59 H 1 1 5.603 -5.542 -3.291 0.00 0.00 0 +ATOM 60 H 1 1 4.586 -5.613 -2.046 0.00 0.00 0 +ATOM 61 O 1 1 5.574 -2.822 -5.689 0.00 0.00 0 +ATOM 62 H 1 1 6.571 -2.493 -5.315 0.00 0.00 0 +ATOM 63 H 1 1 5.007 -2.259 -5.158 0.00 0.00 0 +ATOM 64 O 1 1 3.749 -1.236 -4.629 0.00 0.00 0 +ATOM 65 H 1 1 2.906 -1.649 -5.044 0.00 0.00 0 +ATOM 66 H 1 1 3.512 -1.066 -3.709 0.00 0.00 0 +ATOM 67 O 1 1 5.710 -2.639 -1.382 0.00 0.00 0 +ATOM 68 H 1 1 5.796 -3.551 -1.722 0.00 0.00 0 +ATOM 69 H 1 1 5.513 -2.854 -0.434 0.00 0.00 0 +ATOM 70 O 1 1 3.352 -1.482 -2.089 0.00 0.00 0 +ATOM 71 H 1 1 4.271 -1.940 -1.696 0.00 0.00 0 +ATOM 72 H 1 1 3.191 -0.553 -1.861 0.00 0.00 0 +ATOM 73 O 1 1 -5.800 1.296 -5.885 0.00 0.00 0 +ATOM 74 H 1 1 -5.740 0.326 -5.812 0.00 0.00 0 +ATOM 75 H 1 1 -5.955 1.408 -6.859 0.00 0.00 0 +ATOM 76 O 1 1 -3.700 2.622 -4.923 0.00 0.00 0 +ATOM 77 H 1 1 -4.436 2.222 -5.520 0.00 0.00 0 +ATOM 78 H 1 1 -2.949 2.153 -5.244 0.00 0.00 0 +ATOM 79 O 1 1 -5.615 1.240 -1.518 0.00 0.00 0 +ATOM 80 H 1 1 -5.756 0.348 -1.869 0.00 0.00 0 +ATOM 81 H 1 1 -6.305 1.833 -1.931 0.00 0.00 0 +ATOM 82 O 1 1 -3.391 2.540 -2.433 0.00 0.00 0 +ATOM 83 H 1 1 -3.307 2.623 -3.453 0.00 0.00 0 +ATOM 84 H 1 1 -4.058 1.892 -2.149 0.00 0.00 0 +ATOM 85 O 1 1 -3.493 5.380 -5.559 0.00 0.00 0 +ATOM 86 H 1 1 -3.684 4.357 -5.334 0.00 0.00 0 +ATOM 87 H 1 1 -4.364 5.806 -5.160 0.00 0.00 0 +ATOM 88 O 1 1 -5.767 6.952 -4.519 0.00 0.00 0 +ATOM 89 H 1 1 -5.728 7.856 -5.030 0.00 0.00 0 +ATOM 90 H 1 1 -5.765 7.436 -3.639 0.00 0.00 0 +ATOM 91 O 1 1 -3.384 5.016 -1.449 0.00 0.00 0 +ATOM 92 H 1 1 -3.177 4.081 -1.698 0.00 0.00 0 +ATOM 93 H 1 1 -2.502 5.512 -1.761 0.00 0.00 0 +ATOM 94 O 1 1 -5.476 6.858 -1.864 0.00 0.00 0 +ATOM 95 H 1 1 -5.180 7.787 -1.661 0.00 0.00 0 +ATOM 96 H 1 1 -4.761 6.230 -1.605 0.00 0.00 0 +ATOM 97 O 1 1 -1.429 1.193 -5.959 0.00 0.00 0 +ATOM 98 H 1 1 -1.323 0.265 -5.792 0.00 0.00 0 +ATOM 99 H 1 1 -1.042 1.118 -6.851 0.00 0.00 0 +ATOM 100 O 1 1 1.006 2.173 -5.089 0.00 0.00 0 +ATOM 101 H 1 1 0.003 1.941 -5.193 0.00 0.00 0 +ATOM 102 H 1 1 1.117 3.079 -5.493 0.00 0.00 0 +ATOM 103 O 1 1 -1.197 1.538 -1.196 0.00 0.00 0 +ATOM 104 H 1 1 -1.958 1.796 -1.798 0.00 0.00 0 +ATOM 105 H 1 1 -0.404 2.079 -1.387 0.00 0.00 0 +ATOM 106 O 1 1 1.118 2.693 -2.421 0.00 0.00 0 +ATOM 107 H 1 1 1.135 2.409 -3.337 0.00 0.00 0 +ATOM 108 H 1 1 1.222 3.605 -2.412 0.00 0.00 0 +ATOM 109 O 1 1 1.284 4.963 -5.740 0.00 0.00 0 +ATOM 110 H 1 1 0.661 5.557 -5.299 0.00 0.00 0 +ATOM 111 H 1 1 2.176 5.233 -5.381 0.00 0.00 0 +ATOM 112 O 1 1 -1.113 6.656 -5.225 0.00 0.00 0 +ATOM 113 H 1 1 -1.379 7.584 -5.426 0.00 0.00 0 +ATOM 114 H 1 1 -1.943 6.174 -5.488 0.00 0.00 0 +ATOM 115 O 1 1 1.186 5.532 -1.449 0.00 0.00 0 +ATOM 116 H 1 1 0.278 5.772 -1.586 0.00 0.00 0 +ATOM 117 H 1 1 1.250 5.391 -0.457 0.00 0.00 0 +ATOM 118 O 1 1 -1.344 6.494 -2.146 0.00 0.00 0 +ATOM 119 H 1 1 -1.001 7.378 -1.587 0.00 0.00 0 +ATOM 120 H 1 1 -1.308 6.638 -3.118 0.00 0.00 0 +ATOM 121 O 1 1 3.500 1.283 -5.563 0.00 0.00 0 +ATOM 122 H 1 1 3.580 0.300 -5.353 0.00 0.00 0 +ATOM 123 H 1 1 2.501 1.665 -5.486 0.00 0.00 0 +ATOM 124 O 1 1 5.759 2.894 -4.669 0.00 0.00 0 +ATOM 125 H 1 1 6.510 2.419 -5.138 0.00 0.00 0 +ATOM 126 H 1 1 4.915 2.480 -4.886 0.00 0.00 0 +ATOM 127 O 1 1 3.644 1.275 -1.189 0.00 0.00 0 +ATOM 128 H 1 1 2.861 1.870 -1.562 0.00 0.00 0 +ATOM 129 H 1 1 4.426 1.891 -1.451 0.00 0.00 0 +ATOM 130 O 1 1 5.862 2.884 -2.041 0.00 0.00 0 +ATOM 131 H 1 1 5.878 3.098 -3.021 0.00 0.00 0 +ATOM 132 H 1 1 5.890 3.759 -1.700 0.00 0.00 0 +ATOM 133 O 1 1 5.965 5.381 -5.887 0.00 0.00 0 +ATOM 134 H 1 1 6.676 5.972 -5.467 0.00 0.00 0 +ATOM 135 H 1 1 5.804 4.646 -5.231 0.00 0.00 0 +ATOM 136 O 1 1 3.426 6.413 -4.973 0.00 0.00 0 +ATOM 137 H 1 1 3.325 7.339 -5.272 0.00 0.00 0 +ATOM 138 H 1 1 4.234 6.022 -5.430 0.00 0.00 0 +ATOM 139 O 1 1 5.597 5.851 -1.057 0.00 0.00 0 +ATOM 140 H 1 1 6.272 6.386 -1.490 0.00 0.00 0 +ATOM 141 H 1 1 4.783 6.340 -1.325 0.00 0.00 0 +ATOM 142 O 1 1 3.576 7.046 -2.309 0.00 0.00 0 +ATOM 143 H 1 1 2.703 6.678 -2.096 0.00 0.00 0 +ATOM 144 H 1 1 3.425 6.854 -3.250 0.00 0.00 0 +ATOM 145 O 1 1 -5.847 -6.544 0.920 0.00 0.00 0 +ATOM 146 H 1 1 -6.742 -6.288 1.220 0.00 0.00 0 +ATOM 147 H 1 1 -5.933 -7.427 1.245 0.00 0.00 0 +ATOM 148 O 1 1 -3.695 -5.217 1.892 0.00 0.00 0 +ATOM 149 H 1 1 -4.389 -5.839 1.523 0.00 0.00 0 +ATOM 150 H 1 1 -2.826 -5.838 1.813 0.00 0.00 0 +ATOM 151 O 1 1 -5.602 -6.392 5.946 0.00 0.00 0 +ATOM 152 H 1 1 -5.470 -6.575 6.855 0.00 0.00 0 +ATOM 153 H 1 1 -6.483 -5.997 5.867 0.00 0.00 0 +ATOM 154 O 1 1 -3.841 -4.837 4.813 0.00 0.00 0 +ATOM 155 H 1 1 -4.190 -4.845 3.865 0.00 0.00 0 +ATOM 156 H 1 1 -4.532 -5.405 5.252 0.00 0.00 0 +ATOM 157 O 1 1 -3.384 -2.641 1.245 0.00 0.00 0 +ATOM 158 H 1 1 -3.588 -3.679 1.471 0.00 0.00 0 +ATOM 159 H 1 1 -2.572 -2.356 1.825 0.00 0.00 0 +ATOM 160 O 1 1 -5.761 -1.555 2.136 0.00 0.00 0 +ATOM 161 H 1 1 -4.977 -1.865 1.637 0.00 0.00 0 +ATOM 162 H 1 1 -5.849 -0.634 1.840 0.00 0.00 0 +ATOM 163 O 1 1 -3.418 -2.306 5.623 0.00 0.00 0 +ATOM 164 H 1 1 -3.395 -3.283 5.382 0.00 0.00 0 +ATOM 165 H 1 1 -2.490 -2.175 5.414 0.00 0.00 0 +ATOM 166 O 1 1 -5.727 -1.028 4.679 0.00 0.00 0 +ATOM 167 H 1 1 -5.858 -1.247 3.677 0.00 0.00 0 +ATOM 168 H 1 1 -4.972 -1.655 4.947 0.00 0.00 0 +ATOM 169 O 1 1 -1.866 -7.033 1.910 0.00 0.00 0 +ATOM 170 H 1 1 -1.113 -6.534 2.263 0.00 0.00 0 +ATOM 171 H 1 1 -1.444 -7.942 1.858 0.00 0.00 0 +ATOM 172 O 1 1 1.100 -5.562 2.479 0.00 0.00 0 +ATOM 173 H 1 1 1.000 -5.422 3.453 0.00 0.00 0 +ATOM 174 H 1 1 1.991 -6.006 2.340 0.00 0.00 0 +ATOM 175 O 1 1 -1.494 -6.387 5.504 0.00 0.00 0 +ATOM 176 H 1 1 -2.317 -6.066 5.110 0.00 0.00 0 +ATOM 177 H 1 1 -1.492 -7.283 5.220 0.00 0.00 0 +ATOM 178 O 1 1 0.876 -5.201 4.961 0.00 0.00 0 +ATOM 179 H 1 1 0.028 -5.672 5.175 0.00 0.00 0 +ATOM 180 H 1 1 0.899 -4.417 5.566 0.00 0.00 0 +ATOM 181 O 1 1 1.068 -2.842 1.420 0.00 0.00 0 +ATOM 182 H 1 1 0.808 -2.811 0.337 0.00 0.00 0 +ATOM 183 H 1 1 1.326 -3.812 1.535 0.00 0.00 0 +ATOM 184 O 1 1 -1.284 -1.699 2.375 0.00 0.00 0 +ATOM 185 H 1 1 -0.320 -1.889 2.038 0.00 0.00 0 +ATOM 186 H 1 1 -1.304 -0.823 1.936 0.00 0.00 0 +ATOM 187 O 1 1 1.088 -2.584 6.025 0.00 0.00 0 +ATOM 188 H 1 1 0.348 -2.028 5.631 0.00 0.00 0 +ATOM 189 H 1 1 1.614 -1.959 5.514 0.00 0.00 0 +ATOM 190 O 1 1 -0.827 -1.186 5.065 0.00 0.00 0 +ATOM 191 H 1 1 -0.950 -1.327 4.011 0.00 0.00 0 +ATOM 192 H 1 1 -0.879 -0.084 5.229 0.00 0.00 0 +ATOM 193 O 1 1 3.339 -6.724 1.194 0.00 0.00 0 +ATOM 194 H 1 1 4.178 -6.300 1.468 0.00 0.00 0 +ATOM 195 H 1 1 3.362 -7.560 1.729 0.00 0.00 0 +ATOM 196 O 1 1 5.594 -5.456 2.098 0.00 0.00 0 +ATOM 197 H 1 1 5.765 -5.350 3.082 0.00 0.00 0 +ATOM 198 H 1 1 5.600 -4.529 1.720 0.00 0.00 0 +ATOM 199 O 1 1 3.346 -6.070 5.754 0.00 0.00 0 +ATOM 200 H 1 1 2.359 -5.888 5.662 0.00 0.00 0 +ATOM 201 H 1 1 3.226 -6.989 5.574 0.00 0.00 0 +ATOM 202 O 1 1 5.711 -4.986 4.822 0.00 0.00 0 +ATOM 203 H 1 1 4.972 -5.392 5.317 0.00 0.00 0 +ATOM 204 H 1 1 5.787 -3.973 5.040 0.00 0.00 0 +ATOM 205 O 1 1 5.564 -2.935 1.311 0.00 0.00 0 +ATOM 206 H 1 1 6.262 -2.268 1.549 0.00 0.00 0 +ATOM 207 H 1 1 4.640 -2.661 1.552 0.00 0.00 0 +ATOM 208 O 1 1 3.401 -1.897 2.266 0.00 0.00 0 +ATOM 209 H 1 1 2.653 -2.525 1.988 0.00 0.00 0 +ATOM 210 H 1 1 3.351 -1.609 3.205 0.00 0.00 0 +ATOM 211 O 1 1 5.485 -2.186 5.970 0.00 0.00 0 +ATOM 212 H 1 1 5.497 -2.507 6.904 0.00 0.00 0 +ATOM 213 H 1 1 6.333 -1.787 5.846 0.00 0.00 0 +ATOM 214 O 1 1 3.038 -1.007 4.823 0.00 0.00 0 +ATOM 215 H 1 1 3.655 -1.593 5.348 0.00 0.00 0 +ATOM 216 H 1 1 3.092 -0.142 5.246 0.00 0.00 0 +ATOM 217 O 1 1 -5.642 1.069 1.298 0.00 0.00 0 +ATOM 218 H 1 1 -5.675 1.242 0.309 0.00 0.00 0 +ATOM 219 H 1 1 -6.441 1.657 1.473 0.00 0.00 0 +ATOM 220 O 1 1 -3.252 2.364 2.213 0.00 0.00 0 +ATOM 221 H 1 1 -4.092 1.973 1.845 0.00 0.00 0 +ATOM 222 H 1 1 -2.494 1.786 1.973 0.00 0.00 0 +ATOM 223 O 1 1 -5.714 1.483 5.609 0.00 0.00 0 +ATOM 224 H 1 1 -5.789 0.695 5.064 0.00 0.00 0 +ATOM 225 H 1 1 -6.480 2.028 5.341 0.00 0.00 0 +ATOM 226 O 1 1 -3.057 2.541 5.074 0.00 0.00 0 +ATOM 227 H 1 1 -3.094 2.732 4.137 0.00 0.00 0 +ATOM 228 H 1 1 -3.825 1.904 5.156 0.00 0.00 0 +ATOM 229 O 1 1 -3.422 5.019 1.235 0.00 0.00 0 +ATOM 230 H 1 1 -3.510 5.034 0.232 0.00 0.00 0 +ATOM 231 H 1 1 -3.366 4.047 1.427 0.00 0.00 0 +ATOM 232 O 1 1 -5.700 6.582 1.988 0.00 0.00 0 +ATOM 233 H 1 1 -4.867 6.122 1.720 0.00 0.00 0 +ATOM 234 H 1 1 -5.733 6.588 2.955 0.00 0.00 0 +ATOM 235 O 1 1 -3.321 5.299 5.773 0.00 0.00 0 +ATOM 236 H 1 1 -3.037 5.325 6.691 0.00 0.00 0 +ATOM 237 H 1 1 -3.221 4.254 5.524 0.00 0.00 0 +ATOM 238 O 1 1 -5.475 6.505 4.741 0.00 0.00 0 +ATOM 239 H 1 1 -5.494 7.443 5.041 0.00 0.00 0 +ATOM 240 H 1 1 -4.561 6.058 4.752 0.00 0.00 0 +ATOM 241 O 1 1 -1.178 0.798 1.452 0.00 0.00 0 +ATOM 242 H 1 1 -1.442 1.114 0.574 0.00 0.00 0 +ATOM 243 H 1 1 -0.208 1.010 1.488 0.00 0.00 0 +ATOM 244 O 1 1 1.083 2.171 2.148 0.00 0.00 0 +ATOM 245 H 1 1 1.258 2.435 3.058 0.00 0.00 0 +ATOM 246 H 1 1 1.880 1.690 1.893 0.00 0.00 0 +ATOM 247 O 1 1 -0.728 1.395 5.905 0.00 0.00 0 +ATOM 248 H 1 1 -1.564 1.943 5.737 0.00 0.00 0 +ATOM 249 H 1 1 -0.014 1.945 5.496 0.00 0.00 0 +ATOM 250 O 1 1 1.496 2.926 4.593 0.00 0.00 0 +ATOM 251 H 1 1 1.599 3.841 4.998 0.00 0.00 0 +ATOM 252 H 1 1 2.325 2.530 4.966 0.00 0.00 0 +ATOM 253 O 1 1 1.150 4.845 1.199 0.00 0.00 0 +ATOM 254 H 1 1 0.908 3.899 1.354 0.00 0.00 0 +ATOM 255 H 1 1 0.395 5.457 1.610 0.00 0.00 0 +ATOM 256 O 1 1 -1.001 6.072 2.221 0.00 0.00 0 +ATOM 257 H 1 1 -1.980 5.898 2.020 0.00 0.00 0 +ATOM 258 H 1 1 -0.916 6.333 3.165 0.00 0.00 0 +ATOM 259 O 1 1 1.520 5.151 6.045 0.00 0.00 0 +ATOM 260 H 1 1 1.670 5.013 7.110 0.00 0.00 0 +ATOM 261 H 1 1 2.199 5.840 6.051 0.00 0.00 0 +ATOM 262 O 1 1 -0.959 6.489 4.902 0.00 0.00 0 +ATOM 263 H 1 1 -1.791 6.225 5.481 0.00 0.00 0 +ATOM 264 H 1 1 -0.207 6.134 5.439 0.00 0.00 0 +ATOM 265 O 1 1 3.339 0.801 1.385 0.00 0.00 0 +ATOM 266 H 1 1 3.501 0.725 0.361 0.00 0.00 0 +ATOM 267 H 1 1 3.686 -0.029 1.689 0.00 0.00 0 +ATOM 268 O 1 1 5.591 2.507 1.900 0.00 0.00 0 +ATOM 269 H 1 1 4.673 2.169 1.663 0.00 0.00 0 +ATOM 270 H 1 1 5.590 3.420 1.501 0.00 0.00 0 +ATOM 271 O 1 1 3.316 1.710 6.117 0.00 0.00 0 +ATOM 272 H 1 1 3.535 1.478 7.022 0.00 0.00 0 +ATOM 273 H 1 1 4.132 1.875 5.607 0.00 0.00 0 +ATOM 274 O 1 1 5.492 2.511 4.649 0.00 0.00 0 +ATOM 275 H 1 1 5.707 2.354 3.711 0.00 0.00 0 +ATOM 276 H 1 1 5.854 3.362 4.867 0.00 0.00 0 +ATOM 277 O 1 1 5.523 5.233 1.458 0.00 0.00 0 +ATOM 278 H 1 1 5.607 5.432 0.365 0.00 0.00 0 +ATOM 279 H 1 1 6.248 5.859 1.567 0.00 0.00 0 +ATOM 280 O 1 1 3.337 6.530 2.548 0.00 0.00 0 +ATOM 281 H 1 1 2.492 6.058 2.312 0.00 0.00 0 +ATOM 282 H 1 1 4.221 6.087 2.236 0.00 0.00 0 +ATOM 283 O 1 1 5.980 4.922 5.782 0.00 0.00 0 +ATOM 284 H 1 1 6.131 4.929 6.763 0.00 0.00 0 +ATOM 285 H 1 1 6.792 5.370 5.391 0.00 0.00 0 +ATOM 286 O 1 1 3.669 6.949 5.300 0.00 0.00 0 +ATOM 287 H 1 1 3.481 6.690 4.367 0.00 0.00 0 +ATOM 288 H 1 1 4.476 6.403 5.558 0.00 0.00 0 +END +TITLE Step: 80 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.194 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.542 -6.214 -5.361 0.00 0.00 0 +ATOM 2 H 1 1 -4.884 -5.510 -5.429 0.00 0.00 0 +ATOM 3 H 1 1 -6.393 -5.817 -5.091 0.00 0.00 0 +ATOM 4 O 1 1 -3.401 -4.871 -4.694 0.00 0.00 0 +ATOM 5 H 1 1 -2.978 -4.782 -3.872 0.00 0.00 0 +ATOM 6 H 1 1 -3.400 -3.941 -5.002 0.00 0.00 0 +ATOM 7 O 1 1 -5.408 -5.894 -1.731 0.00 0.00 0 +ATOM 8 H 1 1 -6.176 -5.773 -2.024 0.00 0.00 0 +ATOM 9 H 1 1 -5.636 -5.724 -0.706 0.00 0.00 0 +ATOM 10 O 1 1 -2.797 -5.117 -2.096 0.00 0.00 0 +ATOM 11 H 1 1 -3.633 -5.568 -1.861 0.00 0.00 0 +ATOM 12 H 1 1 -2.900 -4.149 -1.823 0.00 0.00 0 +ATOM 13 O 1 1 -3.237 -2.524 -5.821 0.00 0.00 0 +ATOM 14 H 1 1 -2.368 -2.221 -5.530 0.00 0.00 0 +ATOM 15 H 1 1 -3.278 -2.357 -6.790 0.00 0.00 0 +ATOM 16 O 1 1 -5.835 -1.885 -4.715 0.00 0.00 0 +ATOM 17 H 1 1 -5.037 -2.079 -5.032 0.00 0.00 0 +ATOM 18 H 1 1 -5.791 -1.764 -3.792 0.00 0.00 0 +ATOM 19 O 1 1 -2.987 -2.640 -1.449 0.00 0.00 0 +ATOM 20 H 1 1 -2.167 -2.108 -1.787 0.00 0.00 0 +ATOM 21 H 1 1 -3.098 -2.523 -0.492 0.00 0.00 0 +ATOM 22 O 1 1 -5.401 -1.422 -2.202 0.00 0.00 0 +ATOM 23 H 1 1 -4.707 -1.994 -1.922 0.00 0.00 0 +ATOM 24 H 1 1 -6.250 -1.866 -1.861 0.00 0.00 0 +ATOM 25 O 1 1 -1.364 -6.345 -5.841 0.00 0.00 0 +ATOM 26 H 1 1 -2.133 -5.888 -5.515 0.00 0.00 0 +ATOM 27 H 1 1 -1.275 -6.137 -6.801 0.00 0.00 0 +ATOM 28 O 1 1 1.099 -5.359 -5.086 0.00 0.00 0 +ATOM 29 H 1 1 0.269 -5.873 -5.428 0.00 0.00 0 +ATOM 30 H 1 1 0.997 -5.353 -4.066 0.00 0.00 0 +ATOM 31 O 1 1 -0.878 -6.802 -1.091 0.00 0.00 0 +ATOM 32 H 1 1 -1.676 -6.377 -1.568 0.00 0.00 0 +ATOM 33 H 1 1 -1.216 -6.714 -0.205 0.00 0.00 0 +ATOM 34 O 1 1 0.746 -5.140 -2.505 0.00 0.00 0 +ATOM 35 H 1 1 0.185 -5.870 -1.926 0.00 0.00 0 +ATOM 36 H 1 1 1.633 -5.395 -2.098 0.00 0.00 0 +ATOM 37 O 1 1 1.464 -2.551 -5.766 0.00 0.00 0 +ATOM 38 H 1 1 1.455 -3.494 -5.687 0.00 0.00 0 +ATOM 39 H 1 1 1.133 -2.293 -6.709 0.00 0.00 0 +ATOM 40 O 1 1 -0.866 -1.318 -4.969 0.00 0.00 0 +ATOM 41 H 1 1 0.025 -1.804 -5.141 0.00 0.00 0 +ATOM 42 H 1 1 -0.968 -1.402 -3.990 0.00 0.00 0 +ATOM 43 O 1 1 0.958 -2.743 -1.236 0.00 0.00 0 +ATOM 44 H 1 1 1.107 -3.389 -2.044 0.00 0.00 0 +ATOM 45 H 1 1 1.806 -2.312 -1.504 0.00 0.00 0 +ATOM 46 O 1 1 -1.069 -1.057 -2.220 0.00 0.00 0 +ATOM 47 H 1 1 -0.325 -1.385 -1.965 0.00 0.00 0 +ATOM 48 H 1 1 -0.858 -0.092 -1.900 0.00 0.00 0 +ATOM 49 O 1 1 3.258 -6.801 -5.906 0.00 0.00 0 +ATOM 50 H 1 1 2.623 -6.196 -5.550 0.00 0.00 0 +ATOM 51 H 1 1 3.283 -6.543 -6.948 0.00 0.00 0 +ATOM 52 O 1 1 5.460 -5.597 -4.945 0.00 0.00 0 +ATOM 53 H 1 1 4.730 -5.950 -5.264 0.00 0.00 0 +ATOM 54 H 1 1 5.461 -4.683 -5.420 0.00 0.00 0 +ATOM 55 O 1 1 3.131 -6.192 -1.322 0.00 0.00 0 +ATOM 56 H 1 1 3.350 -7.117 -1.484 0.00 0.00 0 +ATOM 57 H 1 1 3.087 -6.325 -0.278 0.00 0.00 0 +ATOM 58 O 1 1 5.510 -5.284 -2.264 0.00 0.00 0 +ATOM 59 H 1 1 5.618 -5.573 -3.256 0.00 0.00 0 +ATOM 60 H 1 1 4.628 -5.587 -2.050 0.00 0.00 0 +ATOM 61 O 1 1 5.579 -2.815 -5.644 0.00 0.00 0 +ATOM 62 H 1 1 6.570 -2.471 -5.310 0.00 0.00 0 +ATOM 63 H 1 1 4.980 -2.291 -5.077 0.00 0.00 0 +ATOM 64 O 1 1 3.760 -1.239 -4.610 0.00 0.00 0 +ATOM 65 H 1 1 2.851 -1.597 -5.162 0.00 0.00 0 +ATOM 66 H 1 1 3.589 -1.014 -3.688 0.00 0.00 0 +ATOM 67 O 1 1 5.720 -2.642 -1.358 0.00 0.00 0 +ATOM 68 H 1 1 5.729 -3.480 -1.727 0.00 0.00 0 +ATOM 69 H 1 1 5.486 -2.956 -0.474 0.00 0.00 0 +ATOM 70 O 1 1 3.359 -1.472 -2.054 0.00 0.00 0 +ATOM 71 H 1 1 4.268 -1.990 -1.755 0.00 0.00 0 +ATOM 72 H 1 1 3.170 -0.611 -1.728 0.00 0.00 0 +ATOM 73 O 1 1 -5.812 1.299 -5.845 0.00 0.00 0 +ATOM 74 H 1 1 -5.683 0.333 -5.769 0.00 0.00 0 +ATOM 75 H 1 1 -5.983 1.446 -6.799 0.00 0.00 0 +ATOM 76 O 1 1 -3.715 2.633 -4.868 0.00 0.00 0 +ATOM 77 H 1 1 -4.413 2.215 -5.461 0.00 0.00 0 +ATOM 78 H 1 1 -2.863 2.182 -5.257 0.00 0.00 0 +ATOM 79 O 1 1 -5.617 1.253 -1.511 0.00 0.00 0 +ATOM 80 H 1 1 -5.746 0.328 -1.877 0.00 0.00 0 +ATOM 81 H 1 1 -6.278 1.832 -1.918 0.00 0.00 0 +ATOM 82 O 1 1 -3.393 2.549 -2.400 0.00 0.00 0 +ATOM 83 H 1 1 -3.316 2.614 -3.382 0.00 0.00 0 +ATOM 84 H 1 1 -4.036 1.822 -2.073 0.00 0.00 0 +ATOM 85 O 1 1 -3.489 5.364 -5.495 0.00 0.00 0 +ATOM 86 H 1 1 -3.578 4.522 -5.365 0.00 0.00 0 +ATOM 87 H 1 1 -4.352 5.821 -5.193 0.00 0.00 0 +ATOM 88 O 1 1 -5.761 6.952 -4.499 0.00 0.00 0 +ATOM 89 H 1 1 -5.701 7.757 -4.927 0.00 0.00 0 +ATOM 90 H 1 1 -5.766 7.445 -3.673 0.00 0.00 0 +ATOM 91 O 1 1 -3.375 5.027 -1.439 0.00 0.00 0 +ATOM 92 H 1 1 -3.214 4.021 -1.730 0.00 0.00 0 +ATOM 93 H 1 1 -2.515 5.514 -1.703 0.00 0.00 0 +ATOM 94 O 1 1 -5.459 6.857 -1.854 0.00 0.00 0 +ATOM 95 H 1 1 -5.167 7.844 -1.633 0.00 0.00 0 +ATOM 96 H 1 1 -4.833 6.234 -1.651 0.00 0.00 0 +ATOM 97 O 1 1 -1.445 1.202 -5.905 0.00 0.00 0 +ATOM 98 H 1 1 -1.323 0.203 -5.743 0.00 0.00 0 +ATOM 99 H 1 1 -1.032 1.112 -6.855 0.00 0.00 0 +ATOM 100 O 1 1 0.995 2.175 -5.070 0.00 0.00 0 +ATOM 101 H 1 1 0.090 1.890 -5.119 0.00 0.00 0 +ATOM 102 H 1 1 1.144 3.058 -5.409 0.00 0.00 0 +ATOM 103 O 1 1 -1.183 1.540 -1.185 0.00 0.00 0 +ATOM 104 H 1 1 -1.969 1.798 -1.715 0.00 0.00 0 +ATOM 105 H 1 1 -0.365 2.110 -1.371 0.00 0.00 0 +ATOM 106 O 1 1 1.130 2.695 -2.404 0.00 0.00 0 +ATOM 107 H 1 1 1.199 2.387 -3.325 0.00 0.00 0 +ATOM 108 H 1 1 1.177 3.619 -2.347 0.00 0.00 0 +ATOM 109 O 1 1 1.275 4.961 -5.680 0.00 0.00 0 +ATOM 110 H 1 1 0.578 5.577 -5.241 0.00 0.00 0 +ATOM 111 H 1 1 2.122 5.195 -5.340 0.00 0.00 0 +ATOM 112 O 1 1 -1.095 6.651 -5.180 0.00 0.00 0 +ATOM 113 H 1 1 -1.338 7.682 -5.390 0.00 0.00 0 +ATOM 114 H 1 1 -1.953 6.137 -5.416 0.00 0.00 0 +ATOM 115 O 1 1 1.172 5.516 -1.437 0.00 0.00 0 +ATOM 116 H 1 1 0.251 5.699 -1.597 0.00 0.00 0 +ATOM 117 H 1 1 1.232 5.421 -0.523 0.00 0.00 0 +ATOM 118 O 1 1 -1.322 6.507 -2.115 0.00 0.00 0 +ATOM 119 H 1 1 -0.996 7.267 -1.659 0.00 0.00 0 +ATOM 120 H 1 1 -1.377 6.604 -3.053 0.00 0.00 0 +ATOM 121 O 1 1 3.487 1.287 -5.510 0.00 0.00 0 +ATOM 122 H 1 1 3.653 0.282 -5.322 0.00 0.00 0 +ATOM 123 H 1 1 2.596 1.632 -5.492 0.00 0.00 0 +ATOM 124 O 1 1 5.769 2.888 -4.626 0.00 0.00 0 +ATOM 125 H 1 1 6.545 2.406 -5.058 0.00 0.00 0 +ATOM 126 H 1 1 4.915 2.428 -4.823 0.00 0.00 0 +ATOM 127 O 1 1 3.645 1.257 -1.167 0.00 0.00 0 +ATOM 128 H 1 1 2.880 1.879 -1.533 0.00 0.00 0 +ATOM 129 H 1 1 4.452 1.902 -1.474 0.00 0.00 0 +ATOM 130 O 1 1 5.844 2.879 -2.040 0.00 0.00 0 +ATOM 131 H 1 1 5.861 3.132 -2.952 0.00 0.00 0 +ATOM 132 H 1 1 5.888 3.755 -1.708 0.00 0.00 0 +ATOM 133 O 1 1 5.974 5.385 -5.831 0.00 0.00 0 +ATOM 134 H 1 1 6.635 5.885 -5.388 0.00 0.00 0 +ATOM 135 H 1 1 5.780 4.767 -5.181 0.00 0.00 0 +ATOM 136 O 1 1 3.434 6.416 -4.957 0.00 0.00 0 +ATOM 137 H 1 1 3.273 7.397 -5.291 0.00 0.00 0 +ATOM 138 H 1 1 4.168 5.990 -5.276 0.00 0.00 0 +ATOM 139 O 1 1 5.621 5.853 -1.029 0.00 0.00 0 +ATOM 140 H 1 1 6.293 6.437 -1.455 0.00 0.00 0 +ATOM 141 H 1 1 4.724 6.395 -1.335 0.00 0.00 0 +ATOM 142 O 1 1 3.581 7.043 -2.271 0.00 0.00 0 +ATOM 143 H 1 1 2.667 6.615 -2.042 0.00 0.00 0 +ATOM 144 H 1 1 3.468 6.924 -3.194 0.00 0.00 0 +ATOM 145 O 1 1 -5.848 -6.558 0.889 0.00 0.00 0 +ATOM 146 H 1 1 -6.796 -6.272 1.265 0.00 0.00 0 +ATOM 147 H 1 1 -5.911 -7.539 1.241 0.00 0.00 0 +ATOM 148 O 1 1 -3.686 -5.209 1.869 0.00 0.00 0 +ATOM 149 H 1 1 -4.390 -5.860 1.544 0.00 0.00 0 +ATOM 150 H 1 1 -2.927 -5.781 1.868 0.00 0.00 0 +ATOM 151 O 1 1 -5.624 -6.398 5.887 0.00 0.00 0 +ATOM 152 H 1 1 -5.459 -6.670 6.830 0.00 0.00 0 +ATOM 153 H 1 1 -6.485 -6.136 5.839 0.00 0.00 0 +ATOM 154 O 1 1 -3.826 -4.833 4.773 0.00 0.00 0 +ATOM 155 H 1 1 -4.142 -4.768 3.835 0.00 0.00 0 +ATOM 156 H 1 1 -4.599 -5.349 5.230 0.00 0.00 0 +ATOM 157 O 1 1 -3.384 -2.658 1.258 0.00 0.00 0 +ATOM 158 H 1 1 -3.642 -3.562 1.417 0.00 0.00 0 +ATOM 159 H 1 1 -2.574 -2.315 1.727 0.00 0.00 0 +ATOM 160 O 1 1 -5.753 -1.544 2.098 0.00 0.00 0 +ATOM 161 H 1 1 -4.926 -1.867 1.607 0.00 0.00 0 +ATOM 162 H 1 1 -5.813 -0.589 1.864 0.00 0.00 0 +ATOM 163 O 1 1 -3.427 -2.321 5.570 0.00 0.00 0 +ATOM 164 H 1 1 -3.479 -3.231 5.265 0.00 0.00 0 +ATOM 165 H 1 1 -2.496 -2.115 5.379 0.00 0.00 0 +ATOM 166 O 1 1 -5.739 -1.031 4.631 0.00 0.00 0 +ATOM 167 H 1 1 -5.799 -1.261 3.739 0.00 0.00 0 +ATOM 168 H 1 1 -4.985 -1.661 4.923 0.00 0.00 0 +ATOM 169 O 1 1 -1.856 -7.029 1.916 0.00 0.00 0 +ATOM 170 H 1 1 -1.139 -6.486 2.253 0.00 0.00 0 +ATOM 171 H 1 1 -1.451 -7.892 1.841 0.00 0.00 0 +ATOM 172 O 1 1 1.104 -5.552 2.452 0.00 0.00 0 +ATOM 173 H 1 1 0.973 -5.410 3.509 0.00 0.00 0 +ATOM 174 H 1 1 1.983 -6.018 2.272 0.00 0.00 0 +ATOM 175 O 1 1 -1.489 -6.390 5.470 0.00 0.00 0 +ATOM 176 H 1 1 -2.263 -6.020 5.053 0.00 0.00 0 +ATOM 177 H 1 1 -1.435 -7.274 5.091 0.00 0.00 0 +ATOM 178 O 1 1 0.898 -5.219 4.918 0.00 0.00 0 +ATOM 179 H 1 1 0.022 -5.591 5.159 0.00 0.00 0 +ATOM 180 H 1 1 0.864 -4.368 5.512 0.00 0.00 0 +ATOM 181 O 1 1 1.061 -2.847 1.391 0.00 0.00 0 +ATOM 182 H 1 1 0.890 -2.872 0.567 0.00 0.00 0 +ATOM 183 H 1 1 1.300 -3.780 1.476 0.00 0.00 0 +ATOM 184 O 1 1 -1.258 -1.717 2.357 0.00 0.00 0 +ATOM 185 H 1 1 -0.417 -1.761 2.126 0.00 0.00 0 +ATOM 186 H 1 1 -1.327 -0.693 1.861 0.00 0.00 0 +ATOM 187 O 1 1 1.064 -2.583 5.973 0.00 0.00 0 +ATOM 188 H 1 1 0.333 -1.980 5.564 0.00 0.00 0 +ATOM 189 H 1 1 1.573 -2.013 5.498 0.00 0.00 0 +ATOM 190 O 1 1 -0.804 -1.160 5.021 0.00 0.00 0 +ATOM 191 H 1 1 -1.034 -1.440 4.011 0.00 0.00 0 +ATOM 192 H 1 1 -0.933 -0.304 5.250 0.00 0.00 0 +ATOM 193 O 1 1 3.342 -6.719 1.190 0.00 0.00 0 +ATOM 194 H 1 1 4.191 -6.273 1.484 0.00 0.00 0 +ATOM 195 H 1 1 3.466 -7.452 1.743 0.00 0.00 0 +ATOM 196 O 1 1 5.581 -5.455 2.075 0.00 0.00 0 +ATOM 197 H 1 1 5.797 -5.442 3.026 0.00 0.00 0 +ATOM 198 H 1 1 5.657 -4.564 1.774 0.00 0.00 0 +ATOM 199 O 1 1 3.355 -6.075 5.706 0.00 0.00 0 +ATOM 200 H 1 1 2.288 -5.843 5.549 0.00 0.00 0 +ATOM 201 H 1 1 3.270 -7.026 5.483 0.00 0.00 0 +ATOM 202 O 1 1 5.696 -4.992 4.782 0.00 0.00 0 +ATOM 203 H 1 1 4.903 -5.390 5.224 0.00 0.00 0 +ATOM 204 H 1 1 5.802 -4.053 5.036 0.00 0.00 0 +ATOM 205 O 1 1 5.570 -2.931 1.307 0.00 0.00 0 +ATOM 206 H 1 1 6.197 -2.246 1.548 0.00 0.00 0 +ATOM 207 H 1 1 4.611 -2.659 1.474 0.00 0.00 0 +ATOM 208 O 1 1 3.411 -1.888 2.237 0.00 0.00 0 +ATOM 209 H 1 1 2.619 -2.519 1.965 0.00 0.00 0 +ATOM 210 H 1 1 3.297 -1.663 3.209 0.00 0.00 0 +ATOM 211 O 1 1 5.496 -2.178 5.921 0.00 0.00 0 +ATOM 212 H 1 1 5.470 -2.447 6.823 0.00 0.00 0 +ATOM 213 H 1 1 6.365 -1.755 5.852 0.00 0.00 0 +ATOM 214 O 1 1 3.026 -1.007 4.804 0.00 0.00 0 +ATOM 215 H 1 1 3.658 -1.687 5.282 0.00 0.00 0 +ATOM 216 H 1 1 3.079 -0.167 5.263 0.00 0.00 0 +ATOM 217 O 1 1 -5.635 1.066 1.289 0.00 0.00 0 +ATOM 218 H 1 1 -5.618 1.248 0.258 0.00 0.00 0 +ATOM 219 H 1 1 -6.413 1.609 1.453 0.00 0.00 0 +ATOM 220 O 1 1 -3.260 2.359 2.186 0.00 0.00 0 +ATOM 221 H 1 1 -4.113 2.057 1.758 0.00 0.00 0 +ATOM 222 H 1 1 -2.471 1.788 2.036 0.00 0.00 0 +ATOM 223 O 1 1 -5.712 1.488 5.551 0.00 0.00 0 +ATOM 224 H 1 1 -5.793 0.709 4.986 0.00 0.00 0 +ATOM 225 H 1 1 -6.483 1.915 5.402 0.00 0.00 0 +ATOM 226 O 1 1 -3.089 2.542 5.028 0.00 0.00 0 +ATOM 227 H 1 1 -3.114 2.770 4.064 0.00 0.00 0 +ATOM 228 H 1 1 -3.742 1.945 5.093 0.00 0.00 0 +ATOM 229 O 1 1 -3.440 5.017 1.245 0.00 0.00 0 +ATOM 230 H 1 1 -3.472 5.009 0.259 0.00 0.00 0 +ATOM 231 H 1 1 -3.369 4.013 1.386 0.00 0.00 0 +ATOM 232 O 1 1 -5.704 6.579 1.977 0.00 0.00 0 +ATOM 233 H 1 1 -4.834 6.082 1.735 0.00 0.00 0 +ATOM 234 H 1 1 -5.706 6.586 2.943 0.00 0.00 0 +ATOM 235 O 1 1 -3.317 5.296 5.733 0.00 0.00 0 +ATOM 236 H 1 1 -3.148 5.308 6.572 0.00 0.00 0 +ATOM 237 H 1 1 -3.241 4.228 5.512 0.00 0.00 0 +ATOM 238 O 1 1 -5.458 6.522 4.705 0.00 0.00 0 +ATOM 239 H 1 1 -5.492 7.425 4.969 0.00 0.00 0 +ATOM 240 H 1 1 -4.667 6.055 4.673 0.00 0.00 0 +ATOM 241 O 1 1 -1.178 0.798 1.444 0.00 0.00 0 +ATOM 242 H 1 1 -1.498 1.121 0.459 0.00 0.00 0 +ATOM 243 H 1 1 -0.295 0.992 1.489 0.00 0.00 0 +ATOM 244 O 1 1 1.066 2.167 2.128 0.00 0.00 0 +ATOM 245 H 1 1 1.275 2.431 3.054 0.00 0.00 0 +ATOM 246 H 1 1 1.842 1.727 1.927 0.00 0.00 0 +ATOM 247 O 1 1 -0.728 1.392 5.859 0.00 0.00 0 +ATOM 248 H 1 1 -1.579 1.985 5.646 0.00 0.00 0 +ATOM 249 H 1 1 -0.018 1.870 5.388 0.00 0.00 0 +ATOM 250 O 1 1 1.512 2.918 4.559 0.00 0.00 0 +ATOM 251 H 1 1 1.564 3.805 4.991 0.00 0.00 0 +ATOM 252 H 1 1 2.403 2.533 4.897 0.00 0.00 0 +ATOM 253 O 1 1 1.150 4.853 1.175 0.00 0.00 0 +ATOM 254 H 1 1 0.941 3.935 1.354 0.00 0.00 0 +ATOM 255 H 1 1 0.455 5.377 1.536 0.00 0.00 0 +ATOM 256 O 1 1 -1.003 6.071 2.214 0.00 0.00 0 +ATOM 257 H 1 1 -1.921 5.886 1.932 0.00 0.00 0 +ATOM 258 H 1 1 -0.876 6.397 3.157 0.00 0.00 0 +ATOM 259 O 1 1 1.526 5.160 5.999 0.00 0.00 0 +ATOM 260 H 1 1 1.640 5.121 6.969 0.00 0.00 0 +ATOM 261 H 1 1 2.162 5.747 6.031 0.00 0.00 0 +ATOM 262 O 1 1 -0.959 6.479 4.868 0.00 0.00 0 +ATOM 263 H 1 1 -1.835 6.286 5.386 0.00 0.00 0 +ATOM 264 H 1 1 -0.317 6.096 5.464 0.00 0.00 0 +ATOM 265 O 1 1 3.339 0.802 1.367 0.00 0.00 0 +ATOM 266 H 1 1 3.459 0.742 0.392 0.00 0.00 0 +ATOM 267 H 1 1 3.673 0.026 1.670 0.00 0.00 0 +ATOM 268 O 1 1 5.587 2.517 1.877 0.00 0.00 0 +ATOM 269 H 1 1 4.676 2.207 1.633 0.00 0.00 0 +ATOM 270 H 1 1 5.574 3.439 1.499 0.00 0.00 0 +ATOM 271 O 1 1 3.304 1.720 6.056 0.00 0.00 0 +ATOM 272 H 1 1 3.494 1.451 7.049 0.00 0.00 0 +ATOM 273 H 1 1 4.125 1.903 5.584 0.00 0.00 0 +ATOM 274 O 1 1 5.501 2.527 4.628 0.00 0.00 0 +ATOM 275 H 1 1 5.743 2.343 3.643 0.00 0.00 0 +ATOM 276 H 1 1 5.838 3.421 4.829 0.00 0.00 0 +ATOM 277 O 1 1 5.513 5.234 1.432 0.00 0.00 0 +ATOM 278 H 1 1 5.578 5.379 0.480 0.00 0.00 0 +ATOM 279 H 1 1 6.229 5.867 1.512 0.00 0.00 0 +ATOM 280 O 1 1 3.322 6.533 2.512 0.00 0.00 0 +ATOM 281 H 1 1 2.512 6.089 2.293 0.00 0.00 0 +ATOM 282 H 1 1 4.347 5.978 2.147 0.00 0.00 0 +ATOM 283 O 1 1 5.979 4.924 5.718 0.00 0.00 0 +ATOM 284 H 1 1 6.131 4.925 6.729 0.00 0.00 0 +ATOM 285 H 1 1 6.757 5.331 5.334 0.00 0.00 0 +ATOM 286 O 1 1 3.668 6.944 5.233 0.00 0.00 0 +ATOM 287 H 1 1 3.397 6.771 4.312 0.00 0.00 0 +ATOM 288 H 1 1 4.429 6.445 5.553 0.00 0.00 0 +END +TITLE Step: 90 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 14.069 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.543 -6.218 -5.310 0.00 0.00 0 +ATOM 2 H 1 1 -4.842 -5.514 -5.370 0.00 0.00 0 +ATOM 3 H 1 1 -6.369 -5.850 -5.018 0.00 0.00 0 +ATOM 4 O 1 1 -3.392 -4.872 -4.664 0.00 0.00 0 +ATOM 5 H 1 1 -2.958 -4.830 -3.800 0.00 0.00 0 +ATOM 6 H 1 1 -3.359 -3.892 -4.896 0.00 0.00 0 +ATOM 7 O 1 1 -5.398 -5.905 -1.704 0.00 0.00 0 +ATOM 8 H 1 1 -6.343 -5.752 -1.989 0.00 0.00 0 +ATOM 9 H 1 1 -5.620 -5.770 -0.727 0.00 0.00 0 +ATOM 10 O 1 1 -2.795 -5.119 -2.076 0.00 0.00 0 +ATOM 11 H 1 1 -3.692 -5.505 -1.927 0.00 0.00 0 +ATOM 12 H 1 1 -2.946 -4.153 -1.771 0.00 0.00 0 +ATOM 13 O 1 1 -3.240 -2.524 -5.758 0.00 0.00 0 +ATOM 14 H 1 1 -2.367 -2.129 -5.415 0.00 0.00 0 +ATOM 15 H 1 1 -3.306 -2.352 -6.697 0.00 0.00 0 +ATOM 16 O 1 1 -5.843 -1.889 -4.679 0.00 0.00 0 +ATOM 17 H 1 1 -4.952 -2.061 -5.062 0.00 0.00 0 +ATOM 18 H 1 1 -5.723 -1.623 -3.816 0.00 0.00 0 +ATOM 19 O 1 1 -3.008 -2.645 -1.448 0.00 0.00 0 +ATOM 20 H 1 1 -2.172 -2.129 -1.731 0.00 0.00 0 +ATOM 21 H 1 1 -3.069 -2.597 -0.472 0.00 0.00 0 +ATOM 22 O 1 1 -5.414 -1.427 -2.190 0.00 0.00 0 +ATOM 23 H 1 1 -4.671 -2.016 -1.881 0.00 0.00 0 +ATOM 24 H 1 1 -6.201 -1.816 -1.757 0.00 0.00 0 +ATOM 25 O 1 1 -1.363 -6.344 -5.779 0.00 0.00 0 +ATOM 26 H 1 1 -2.169 -5.850 -5.439 0.00 0.00 0 +ATOM 27 H 1 1 -1.303 -6.186 -6.689 0.00 0.00 0 +ATOM 28 O 1 1 1.096 -5.363 -5.045 0.00 0.00 0 +ATOM 29 H 1 1 0.277 -5.854 -5.301 0.00 0.00 0 +ATOM 30 H 1 1 0.953 -5.340 -4.054 0.00 0.00 0 +ATOM 31 O 1 1 -0.875 -6.796 -1.102 0.00 0.00 0 +ATOM 32 H 1 1 -1.615 -6.365 -1.583 0.00 0.00 0 +ATOM 33 H 1 1 -1.292 -6.658 -0.151 0.00 0.00 0 +ATOM 34 O 1 1 0.748 -5.152 -2.474 0.00 0.00 0 +ATOM 35 H 1 1 0.177 -5.803 -1.902 0.00 0.00 0 +ATOM 36 H 1 1 1.649 -5.426 -2.060 0.00 0.00 0 +ATOM 37 O 1 1 1.455 -2.537 -5.711 0.00 0.00 0 +ATOM 38 H 1 1 1.425 -3.526 -5.612 0.00 0.00 0 +ATOM 39 H 1 1 1.249 -2.364 -6.686 0.00 0.00 0 +ATOM 40 O 1 1 -0.873 -1.320 -4.940 0.00 0.00 0 +ATOM 41 H 1 1 0.003 -1.747 -5.126 0.00 0.00 0 +ATOM 42 H 1 1 -1.048 -1.399 -3.969 0.00 0.00 0 +ATOM 43 O 1 1 0.973 -2.762 -1.248 0.00 0.00 0 +ATOM 44 H 1 1 1.066 -3.399 -1.992 0.00 0.00 0 +ATOM 45 H 1 1 1.846 -2.373 -1.388 0.00 0.00 0 +ATOM 46 O 1 1 -1.066 -1.052 -2.204 0.00 0.00 0 +ATOM 47 H 1 1 -0.210 -1.524 -1.844 0.00 0.00 0 +ATOM 48 H 1 1 -0.915 -0.157 -1.865 0.00 0.00 0 +ATOM 49 O 1 1 3.261 -6.795 -5.841 0.00 0.00 0 +ATOM 50 H 1 1 2.567 -6.172 -5.520 0.00 0.00 0 +ATOM 51 H 1 1 3.275 -6.539 -6.826 0.00 0.00 0 +ATOM 52 O 1 1 5.470 -5.573 -4.904 0.00 0.00 0 +ATOM 53 H 1 1 4.725 -6.073 -5.279 0.00 0.00 0 +ATOM 54 H 1 1 5.422 -4.699 -5.355 0.00 0.00 0 +ATOM 55 O 1 1 3.139 -6.207 -1.326 0.00 0.00 0 +ATOM 56 H 1 1 3.387 -7.148 -1.504 0.00 0.00 0 +ATOM 57 H 1 1 3.045 -6.358 -0.342 0.00 0.00 0 +ATOM 58 O 1 1 5.521 -5.291 -2.245 0.00 0.00 0 +ATOM 59 H 1 1 5.587 -5.563 -3.145 0.00 0.00 0 +ATOM 60 H 1 1 4.623 -5.575 -2.046 0.00 0.00 0 +ATOM 61 O 1 1 5.591 -2.812 -5.599 0.00 0.00 0 +ATOM 62 H 1 1 6.441 -2.455 -5.307 0.00 0.00 0 +ATOM 63 H 1 1 4.941 -2.285 -5.014 0.00 0.00 0 +ATOM 64 O 1 1 3.765 -1.245 -4.608 0.00 0.00 0 +ATOM 65 H 1 1 2.943 -1.507 -5.127 0.00 0.00 0 +ATOM 66 H 1 1 3.619 -1.022 -3.638 0.00 0.00 0 +ATOM 67 O 1 1 5.727 -2.639 -1.334 0.00 0.00 0 +ATOM 68 H 1 1 5.675 -3.537 -1.805 0.00 0.00 0 +ATOM 69 H 1 1 5.491 -3.026 -0.463 0.00 0.00 0 +ATOM 70 O 1 1 3.367 -1.474 -2.018 0.00 0.00 0 +ATOM 71 H 1 1 4.178 -1.894 -1.832 0.00 0.00 0 +ATOM 72 H 1 1 3.245 -0.614 -1.528 0.00 0.00 0 +ATOM 73 O 1 1 -5.828 1.302 -5.806 0.00 0.00 0 +ATOM 74 H 1 1 -5.648 0.387 -5.730 0.00 0.00 0 +ATOM 75 H 1 1 -5.987 1.456 -6.737 0.00 0.00 0 +ATOM 76 O 1 1 -3.722 2.639 -4.824 0.00 0.00 0 +ATOM 77 H 1 1 -4.377 2.217 -5.349 0.00 0.00 0 +ATOM 78 H 1 1 -2.867 2.236 -5.250 0.00 0.00 0 +ATOM 79 O 1 1 -5.613 1.263 -1.502 0.00 0.00 0 +ATOM 80 H 1 1 -5.731 0.356 -1.880 0.00 0.00 0 +ATOM 81 H 1 1 -6.287 1.815 -1.905 0.00 0.00 0 +ATOM 82 O 1 1 -3.390 2.554 -2.354 0.00 0.00 0 +ATOM 83 H 1 1 -3.426 2.576 -3.343 0.00 0.00 0 +ATOM 84 H 1 1 -4.008 1.836 -2.068 0.00 0.00 0 +ATOM 85 O 1 1 -3.486 5.371 -5.437 0.00 0.00 0 +ATOM 86 H 1 1 -3.533 4.402 -5.311 0.00 0.00 0 +ATOM 87 H 1 1 -4.273 5.772 -5.230 0.00 0.00 0 +ATOM 88 O 1 1 -5.758 6.947 -4.480 0.00 0.00 0 +ATOM 89 H 1 1 -5.642 7.789 -4.929 0.00 0.00 0 +ATOM 90 H 1 1 -5.748 7.373 -3.660 0.00 0.00 0 +ATOM 91 O 1 1 -3.365 5.034 -1.429 0.00 0.00 0 +ATOM 92 H 1 1 -3.288 4.075 -1.769 0.00 0.00 0 +ATOM 93 H 1 1 -2.567 5.493 -1.646 0.00 0.00 0 +ATOM 94 O 1 1 -5.450 6.874 -1.845 0.00 0.00 0 +ATOM 95 H 1 1 -5.157 7.749 -1.617 0.00 0.00 0 +ATOM 96 H 1 1 -4.774 6.157 -1.658 0.00 0.00 0 +ATOM 97 O 1 1 -1.462 1.204 -5.855 0.00 0.00 0 +ATOM 98 H 1 1 -1.344 0.212 -5.664 0.00 0.00 0 +ATOM 99 H 1 1 -1.068 1.169 -6.813 0.00 0.00 0 +ATOM 100 O 1 1 0.993 2.173 -5.048 0.00 0.00 0 +ATOM 101 H 1 1 0.113 1.864 -5.101 0.00 0.00 0 +ATOM 102 H 1 1 1.104 3.071 -5.357 0.00 0.00 0 +ATOM 103 O 1 1 -1.164 1.541 -1.171 0.00 0.00 0 +ATOM 104 H 1 1 -1.956 1.854 -1.640 0.00 0.00 0 +ATOM 105 H 1 1 -0.407 2.113 -1.392 0.00 0.00 0 +ATOM 106 O 1 1 1.143 2.687 -2.380 0.00 0.00 0 +ATOM 107 H 1 1 1.261 2.407 -3.325 0.00 0.00 0 +ATOM 108 H 1 1 1.142 3.728 -2.298 0.00 0.00 0 +ATOM 109 O 1 1 1.257 4.959 -5.617 0.00 0.00 0 +ATOM 110 H 1 1 0.566 5.549 -5.230 0.00 0.00 0 +ATOM 111 H 1 1 2.108 5.235 -5.237 0.00 0.00 0 +ATOM 112 O 1 1 -1.083 6.651 -5.137 0.00 0.00 0 +ATOM 113 H 1 1 -1.253 7.628 -5.348 0.00 0.00 0 +ATOM 114 H 1 1 -1.912 6.154 -5.310 0.00 0.00 0 +ATOM 115 O 1 1 1.162 5.500 -1.433 0.00 0.00 0 +ATOM 116 H 1 1 0.195 5.640 -1.612 0.00 0.00 0 +ATOM 117 H 1 1 1.217 5.410 -0.456 0.00 0.00 0 +ATOM 118 O 1 1 -1.301 6.506 -2.084 0.00 0.00 0 +ATOM 119 H 1 1 -0.972 7.293 -1.756 0.00 0.00 0 +ATOM 120 H 1 1 -1.416 6.620 -3.031 0.00 0.00 0 +ATOM 121 O 1 1 3.486 1.287 -5.460 0.00 0.00 0 +ATOM 122 H 1 1 3.652 0.357 -5.265 0.00 0.00 0 +ATOM 123 H 1 1 2.602 1.551 -5.439 0.00 0.00 0 +ATOM 124 O 1 1 5.777 2.886 -4.588 0.00 0.00 0 +ATOM 125 H 1 1 6.516 2.391 -4.955 0.00 0.00 0 +ATOM 126 H 1 1 4.967 2.350 -4.789 0.00 0.00 0 +ATOM 127 O 1 1 3.646 1.254 -1.155 0.00 0.00 0 +ATOM 128 H 1 1 2.985 1.795 -1.445 0.00 0.00 0 +ATOM 129 H 1 1 4.392 1.795 -1.450 0.00 0.00 0 +ATOM 130 O 1 1 5.826 2.871 -2.033 0.00 0.00 0 +ATOM 131 H 1 1 5.849 3.139 -2.964 0.00 0.00 0 +ATOM 132 H 1 1 5.882 3.807 -1.676 0.00 0.00 0 +ATOM 133 O 1 1 5.978 5.393 -5.780 0.00 0.00 0 +ATOM 134 H 1 1 6.657 5.848 -5.268 0.00 0.00 0 +ATOM 135 H 1 1 5.749 4.774 -5.071 0.00 0.00 0 +ATOM 136 O 1 1 3.428 6.424 -4.935 0.00 0.00 0 +ATOM 137 H 1 1 3.292 7.375 -5.327 0.00 0.00 0 +ATOM 138 H 1 1 4.239 5.967 -5.221 0.00 0.00 0 +ATOM 139 O 1 1 5.637 5.862 -1.005 0.00 0.00 0 +ATOM 140 H 1 1 6.325 6.439 -1.410 0.00 0.00 0 +ATOM 141 H 1 1 4.790 6.361 -1.340 0.00 0.00 0 +ATOM 142 O 1 1 3.576 7.038 -2.225 0.00 0.00 0 +ATOM 143 H 1 1 2.717 6.585 -2.001 0.00 0.00 0 +ATOM 144 H 1 1 3.519 6.982 -3.221 0.00 0.00 0 +ATOM 145 O 1 1 -5.860 -6.575 0.863 0.00 0.00 0 +ATOM 146 H 1 1 -6.734 -6.254 1.263 0.00 0.00 0 +ATOM 147 H 1 1 -5.849 -7.563 1.202 0.00 0.00 0 +ATOM 148 O 1 1 -3.685 -5.198 1.847 0.00 0.00 0 +ATOM 149 H 1 1 -4.348 -5.835 1.577 0.00 0.00 0 +ATOM 150 H 1 1 -2.993 -5.799 1.921 0.00 0.00 0 +ATOM 151 O 1 1 -5.635 -6.409 5.834 0.00 0.00 0 +ATOM 152 H 1 1 -5.486 -6.734 6.758 0.00 0.00 0 +ATOM 153 H 1 1 -6.624 -6.213 5.804 0.00 0.00 0 +ATOM 154 O 1 1 -3.816 -4.831 4.736 0.00 0.00 0 +ATOM 155 H 1 1 -4.067 -4.700 3.845 0.00 0.00 0 +ATOM 156 H 1 1 -4.603 -5.282 5.160 0.00 0.00 0 +ATOM 157 O 1 1 -3.389 -2.666 1.263 0.00 0.00 0 +ATOM 158 H 1 1 -3.626 -3.538 1.436 0.00 0.00 0 +ATOM 159 H 1 1 -2.559 -2.346 1.659 0.00 0.00 0 +ATOM 160 O 1 1 -5.744 -1.533 2.056 0.00 0.00 0 +ATOM 161 H 1 1 -4.911 -1.843 1.616 0.00 0.00 0 +ATOM 162 H 1 1 -5.740 -0.540 1.877 0.00 0.00 0 +ATOM 163 O 1 1 -3.433 -2.334 5.518 0.00 0.00 0 +ATOM 164 H 1 1 -3.559 -3.239 5.139 0.00 0.00 0 +ATOM 165 H 1 1 -2.521 -2.042 5.335 0.00 0.00 0 +ATOM 166 O 1 1 -5.747 -1.037 4.594 0.00 0.00 0 +ATOM 167 H 1 1 -5.749 -1.322 3.673 0.00 0.00 0 +ATOM 168 H 1 1 -5.053 -1.594 4.875 0.00 0.00 0 +ATOM 169 O 1 1 -1.846 -7.025 1.922 0.00 0.00 0 +ATOM 170 H 1 1 -1.151 -6.453 2.240 0.00 0.00 0 +ATOM 171 H 1 1 -1.442 -7.871 1.830 0.00 0.00 0 +ATOM 172 O 1 1 1.111 -5.543 2.424 0.00 0.00 0 +ATOM 173 H 1 1 0.998 -5.416 3.469 0.00 0.00 0 +ATOM 174 H 1 1 1.897 -5.980 2.226 0.00 0.00 0 +ATOM 175 O 1 1 -1.481 -6.394 5.438 0.00 0.00 0 +ATOM 176 H 1 1 -2.258 -5.959 4.994 0.00 0.00 0 +ATOM 177 H 1 1 -1.386 -7.282 4.961 0.00 0.00 0 +ATOM 178 O 1 1 0.918 -5.233 4.885 0.00 0.00 0 +ATOM 179 H 1 1 0.002 -5.511 5.140 0.00 0.00 0 +ATOM 180 H 1 1 0.837 -4.379 5.366 0.00 0.00 0 +ATOM 181 O 1 1 1.061 -2.852 1.387 0.00 0.00 0 +ATOM 182 H 1 1 0.898 -2.928 0.423 0.00 0.00 0 +ATOM 183 H 1 1 1.223 -3.760 1.443 0.00 0.00 0 +ATOM 184 O 1 1 -1.245 -1.719 2.337 0.00 0.00 0 +ATOM 185 H 1 1 -0.278 -1.714 2.150 0.00 0.00 0 +ATOM 186 H 1 1 -1.362 -0.704 1.893 0.00 0.00 0 +ATOM 187 O 1 1 1.030 -2.580 5.921 0.00 0.00 0 +ATOM 188 H 1 1 0.294 -1.999 5.534 0.00 0.00 0 +ATOM 189 H 1 1 1.689 -1.993 5.390 0.00 0.00 0 +ATOM 190 O 1 1 -0.779 -1.157 4.968 0.00 0.00 0 +ATOM 191 H 1 1 -1.098 -1.450 4.117 0.00 0.00 0 +ATOM 192 H 1 1 -1.024 -0.303 5.271 0.00 0.00 0 +ATOM 193 O 1 1 3.349 -6.706 1.185 0.00 0.00 0 +ATOM 194 H 1 1 4.165 -6.233 1.485 0.00 0.00 0 +ATOM 195 H 1 1 3.551 -7.461 1.809 0.00 0.00 0 +ATOM 196 O 1 1 5.571 -5.466 2.052 0.00 0.00 0 +ATOM 197 H 1 1 5.819 -5.488 2.984 0.00 0.00 0 +ATOM 198 H 1 1 5.715 -4.494 1.840 0.00 0.00 0 +ATOM 199 O 1 1 3.352 -6.080 5.661 0.00 0.00 0 +ATOM 200 H 1 1 2.403 -5.796 5.421 0.00 0.00 0 +ATOM 201 H 1 1 3.350 -7.085 5.371 0.00 0.00 0 +ATOM 202 O 1 1 5.685 -4.999 4.740 0.00 0.00 0 +ATOM 203 H 1 1 4.834 -5.342 5.120 0.00 0.00 0 +ATOM 204 H 1 1 5.764 -4.154 5.055 0.00 0.00 0 +ATOM 205 O 1 1 5.572 -2.935 1.296 0.00 0.00 0 +ATOM 206 H 1 1 6.141 -2.195 1.589 0.00 0.00 0 +ATOM 207 H 1 1 4.655 -2.579 1.462 0.00 0.00 0 +ATOM 208 O 1 1 3.417 -1.884 2.204 0.00 0.00 0 +ATOM 209 H 1 1 2.625 -2.386 2.007 0.00 0.00 0 +ATOM 210 H 1 1 3.223 -1.725 3.166 0.00 0.00 0 +ATOM 211 O 1 1 5.505 -2.170 5.867 0.00 0.00 0 +ATOM 212 H 1 1 5.447 -2.404 6.826 0.00 0.00 0 +ATOM 213 H 1 1 6.383 -1.727 5.833 0.00 0.00 0 +ATOM 214 O 1 1 3.015 -1.016 4.787 0.00 0.00 0 +ATOM 215 H 1 1 3.629 -1.648 5.179 0.00 0.00 0 +ATOM 216 H 1 1 3.080 -0.180 5.283 0.00 0.00 0 +ATOM 217 O 1 1 -5.628 1.068 1.273 0.00 0.00 0 +ATOM 218 H 1 1 -5.555 1.207 0.303 0.00 0.00 0 +ATOM 219 H 1 1 -6.421 1.569 1.457 0.00 0.00 0 +ATOM 220 O 1 1 -3.272 2.359 2.162 0.00 0.00 0 +ATOM 221 H 1 1 -4.056 2.063 1.703 0.00 0.00 0 +ATOM 222 H 1 1 -2.485 1.762 2.071 0.00 0.00 0 +ATOM 223 O 1 1 -5.703 1.489 5.498 0.00 0.00 0 +ATOM 224 H 1 1 -5.802 0.686 4.911 0.00 0.00 0 +ATOM 225 H 1 1 -6.646 1.866 5.405 0.00 0.00 0 +ATOM 226 O 1 1 -3.108 2.554 4.979 0.00 0.00 0 +ATOM 227 H 1 1 -3.151 2.754 4.006 0.00 0.00 0 +ATOM 228 H 1 1 -3.832 1.867 5.034 0.00 0.00 0 +ATOM 229 O 1 1 -3.457 5.011 1.256 0.00 0.00 0 +ATOM 230 H 1 1 -3.444 4.998 0.278 0.00 0.00 0 +ATOM 231 H 1 1 -3.364 4.061 1.368 0.00 0.00 0 +ATOM 232 O 1 1 -5.706 6.575 1.963 0.00 0.00 0 +ATOM 233 H 1 1 -4.878 6.076 1.786 0.00 0.00 0 +ATOM 234 H 1 1 -5.655 6.562 2.944 0.00 0.00 0 +ATOM 235 O 1 1 -3.314 5.281 5.672 0.00 0.00 0 +ATOM 236 H 1 1 -3.230 5.285 6.740 0.00 0.00 0 +ATOM 237 H 1 1 -3.287 4.357 5.542 0.00 0.00 0 +ATOM 238 O 1 1 -5.458 6.536 4.665 0.00 0.00 0 +ATOM 239 H 1 1 -5.420 7.450 4.947 0.00 0.00 0 +ATOM 240 H 1 1 -4.621 6.062 4.670 0.00 0.00 0 +ATOM 241 O 1 1 -1.197 0.794 1.425 0.00 0.00 0 +ATOM 242 H 1 1 -1.454 1.095 0.459 0.00 0.00 0 +ATOM 243 H 1 1 -0.236 1.068 1.500 0.00 0.00 0 +ATOM 244 O 1 1 1.043 2.166 2.109 0.00 0.00 0 +ATOM 245 H 1 1 1.280 2.440 3.074 0.00 0.00 0 +ATOM 246 H 1 1 1.924 1.693 1.935 0.00 0.00 0 +ATOM 247 O 1 1 -0.734 1.394 5.809 0.00 0.00 0 +ATOM 248 H 1 1 -1.498 1.961 5.572 0.00 0.00 0 +ATOM 249 H 1 1 -0.024 1.796 5.277 0.00 0.00 0 +ATOM 250 O 1 1 1.531 2.909 4.524 0.00 0.00 0 +ATOM 251 H 1 1 1.517 3.753 5.002 0.00 0.00 0 +ATOM 252 H 1 1 2.390 2.560 4.851 0.00 0.00 0 +ATOM 253 O 1 1 1.158 4.864 1.149 0.00 0.00 0 +ATOM 254 H 1 1 0.968 3.948 1.386 0.00 0.00 0 +ATOM 255 H 1 1 0.416 5.294 1.518 0.00 0.00 0 +ATOM 256 O 1 1 -1.003 6.074 2.204 0.00 0.00 0 +ATOM 257 H 1 1 -1.877 5.858 1.895 0.00 0.00 0 +ATOM 258 H 1 1 -0.909 6.393 3.151 0.00 0.00 0 +ATOM 259 O 1 1 1.526 5.162 5.951 0.00 0.00 0 +ATOM 260 H 1 1 1.521 5.169 6.869 0.00 0.00 0 +ATOM 261 H 1 1 2.301 5.829 5.945 0.00 0.00 0 +ATOM 262 O 1 1 -0.965 6.472 4.838 0.00 0.00 0 +ATOM 263 H 1 1 -1.789 6.328 5.215 0.00 0.00 0 +ATOM 264 H 1 1 -0.391 6.032 5.467 0.00 0.00 0 +ATOM 265 O 1 1 3.337 0.816 1.347 0.00 0.00 0 +ATOM 266 H 1 1 3.427 0.787 0.399 0.00 0.00 0 +ATOM 267 H 1 1 3.704 -0.082 1.699 0.00 0.00 0 +ATOM 268 O 1 1 5.582 2.528 1.853 0.00 0.00 0 +ATOM 269 H 1 1 4.719 2.242 1.625 0.00 0.00 0 +ATOM 270 H 1 1 5.543 3.427 1.543 0.00 0.00 0 +ATOM 271 O 1 1 3.291 1.724 5.999 0.00 0.00 0 +ATOM 272 H 1 1 3.462 1.493 6.978 0.00 0.00 0 +ATOM 273 H 1 1 4.172 1.952 5.572 0.00 0.00 0 +ATOM 274 O 1 1 5.512 2.540 4.601 0.00 0.00 0 +ATOM 275 H 1 1 5.727 2.393 3.646 0.00 0.00 0 +ATOM 276 H 1 1 5.772 3.495 4.780 0.00 0.00 0 +ATOM 277 O 1 1 5.500 5.237 1.412 0.00 0.00 0 +ATOM 278 H 1 1 5.520 5.315 0.490 0.00 0.00 0 +ATOM 279 H 1 1 6.259 5.870 1.502 0.00 0.00 0 +ATOM 280 O 1 1 3.325 6.531 2.477 0.00 0.00 0 +ATOM 281 H 1 1 2.552 6.051 2.227 0.00 0.00 0 +ATOM 282 H 1 1 4.190 5.926 2.113 0.00 0.00 0 +ATOM 283 O 1 1 5.977 4.926 5.655 0.00 0.00 0 +ATOM 284 H 1 1 6.109 4.950 6.629 0.00 0.00 0 +ATOM 285 H 1 1 6.748 5.321 5.291 0.00 0.00 0 +ATOM 286 O 1 1 3.663 6.943 5.170 0.00 0.00 0 +ATOM 287 H 1 1 3.377 6.802 4.240 0.00 0.00 0 +ATOM 288 H 1 1 4.393 6.448 5.480 0.00 0.00 0 +END +TITLE Step: 100 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.947 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.540 -6.224 -5.268 0.00 0.00 0 +ATOM 2 H 1 1 -4.811 -5.542 -5.258 0.00 0.00 0 +ATOM 3 H 1 1 -6.383 -5.836 -4.933 0.00 0.00 0 +ATOM 4 O 1 1 -3.382 -4.870 -4.640 0.00 0.00 0 +ATOM 5 H 1 1 -2.951 -4.896 -3.702 0.00 0.00 0 +ATOM 6 H 1 1 -3.333 -3.874 -4.811 0.00 0.00 0 +ATOM 7 O 1 1 -5.389 -5.915 -1.672 0.00 0.00 0 +ATOM 8 H 1 1 -6.521 -5.721 -1.975 0.00 0.00 0 +ATOM 9 H 1 1 -5.564 -5.876 -0.786 0.00 0.00 0 +ATOM 10 O 1 1 -2.796 -5.121 -2.055 0.00 0.00 0 +ATOM 11 H 1 1 -3.753 -5.422 -2.007 0.00 0.00 0 +ATOM 12 H 1 1 -2.971 -4.195 -1.745 0.00 0.00 0 +ATOM 13 O 1 1 -3.239 -2.521 -5.691 0.00 0.00 0 +ATOM 14 H 1 1 -2.415 -2.036 -5.364 0.00 0.00 0 +ATOM 15 H 1 1 -3.319 -2.344 -6.641 0.00 0.00 0 +ATOM 16 O 1 1 -5.848 -1.895 -4.658 0.00 0.00 0 +ATOM 17 H 1 1 -4.852 -2.042 -5.062 0.00 0.00 0 +ATOM 18 H 1 1 -5.600 -1.455 -3.647 0.00 0.00 0 +ATOM 19 O 1 1 -3.027 -2.652 -1.446 0.00 0.00 0 +ATOM 20 H 1 1 -2.234 -2.155 -1.646 0.00 0.00 0 +ATOM 21 H 1 1 -3.035 -2.636 -0.447 0.00 0.00 0 +ATOM 22 O 1 1 -5.427 -1.434 -2.174 0.00 0.00 0 +ATOM 23 H 1 1 -4.660 -2.008 -1.846 0.00 0.00 0 +ATOM 24 H 1 1 -6.150 -1.788 -1.657 0.00 0.00 0 +ATOM 25 O 1 1 -1.362 -6.343 -5.708 0.00 0.00 0 +ATOM 26 H 1 1 -2.187 -5.830 -5.396 0.00 0.00 0 +ATOM 27 H 1 1 -1.370 -6.219 -6.682 0.00 0.00 0 +ATOM 28 O 1 1 1.094 -5.367 -5.005 0.00 0.00 0 +ATOM 29 H 1 1 0.289 -5.820 -5.164 0.00 0.00 0 +ATOM 30 H 1 1 0.893 -5.311 -4.053 0.00 0.00 0 +ATOM 31 O 1 1 -0.877 -6.787 -1.107 0.00 0.00 0 +ATOM 32 H 1 1 -1.562 -6.324 -1.597 0.00 0.00 0 +ATOM 33 H 1 1 -1.285 -6.631 -0.232 0.00 0.00 0 +ATOM 34 O 1 1 0.754 -5.171 -2.440 0.00 0.00 0 +ATOM 35 H 1 1 0.189 -5.677 -1.918 0.00 0.00 0 +ATOM 36 H 1 1 1.593 -5.447 -2.056 0.00 0.00 0 +ATOM 37 O 1 1 1.447 -2.522 -5.653 0.00 0.00 0 +ATOM 38 H 1 1 1.383 -3.504 -5.546 0.00 0.00 0 +ATOM 39 H 1 1 1.365 -2.507 -6.665 0.00 0.00 0 +ATOM 40 O 1 1 -0.881 -1.322 -4.914 0.00 0.00 0 +ATOM 41 H 1 1 -0.027 -1.694 -5.072 0.00 0.00 0 +ATOM 42 H 1 1 -1.085 -1.377 -3.959 0.00 0.00 0 +ATOM 43 O 1 1 0.988 -2.777 -1.261 0.00 0.00 0 +ATOM 44 H 1 1 0.975 -3.437 -1.905 0.00 0.00 0 +ATOM 45 H 1 1 1.904 -2.412 -1.283 0.00 0.00 0 +ATOM 46 O 1 1 -1.057 -1.052 -2.190 0.00 0.00 0 +ATOM 47 H 1 1 -0.158 -1.638 -1.746 0.00 0.00 0 +ATOM 48 H 1 1 -0.998 -0.196 -1.822 0.00 0.00 0 +ATOM 49 O 1 1 3.265 -6.790 -5.781 0.00 0.00 0 +ATOM 50 H 1 1 2.488 -6.174 -5.485 0.00 0.00 0 +ATOM 51 H 1 1 3.251 -6.545 -6.675 0.00 0.00 0 +ATOM 52 O 1 1 5.485 -5.544 -4.861 0.00 0.00 0 +ATOM 53 H 1 1 4.663 -6.202 -5.326 0.00 0.00 0 +ATOM 54 H 1 1 5.371 -4.723 -5.276 0.00 0.00 0 +ATOM 55 O 1 1 3.147 -6.223 -1.329 0.00 0.00 0 +ATOM 56 H 1 1 3.421 -7.173 -1.556 0.00 0.00 0 +ATOM 57 H 1 1 3.022 -6.383 -0.395 0.00 0.00 0 +ATOM 58 O 1 1 5.536 -5.296 -2.222 0.00 0.00 0 +ATOM 59 H 1 1 5.536 -5.546 -3.133 0.00 0.00 0 +ATOM 60 H 1 1 4.589 -5.578 -2.014 0.00 0.00 0 +ATOM 61 O 1 1 5.593 -2.812 -5.557 0.00 0.00 0 +ATOM 62 H 1 1 6.372 -2.405 -5.250 0.00 0.00 0 +ATOM 63 H 1 1 4.930 -2.284 -4.997 0.00 0.00 0 +ATOM 64 O 1 1 3.773 -1.251 -4.608 0.00 0.00 0 +ATOM 65 H 1 1 3.021 -1.445 -5.004 0.00 0.00 0 +ATOM 66 H 1 1 3.599 -1.099 -3.635 0.00 0.00 0 +ATOM 67 O 1 1 5.731 -2.645 -1.314 0.00 0.00 0 +ATOM 68 H 1 1 5.650 -3.536 -1.860 0.00 0.00 0 +ATOM 69 H 1 1 5.536 -3.042 -0.438 0.00 0.00 0 +ATOM 70 O 1 1 3.366 -1.469 -1.983 0.00 0.00 0 +ATOM 71 H 1 1 4.219 -1.802 -1.859 0.00 0.00 0 +ATOM 72 H 1 1 3.394 -0.664 -1.348 0.00 0.00 0 +ATOM 73 O 1 1 -5.844 1.311 -5.766 0.00 0.00 0 +ATOM 74 H 1 1 -5.611 0.395 -5.695 0.00 0.00 0 +ATOM 75 H 1 1 -5.964 1.435 -6.723 0.00 0.00 0 +ATOM 76 O 1 1 -3.717 2.646 -4.785 0.00 0.00 0 +ATOM 77 H 1 1 -4.412 2.184 -5.263 0.00 0.00 0 +ATOM 78 H 1 1 -2.936 2.305 -5.210 0.00 0.00 0 +ATOM 79 O 1 1 -5.606 1.270 -1.492 0.00 0.00 0 +ATOM 80 H 1 1 -5.725 0.412 -1.886 0.00 0.00 0 +ATOM 81 H 1 1 -6.339 1.802 -1.885 0.00 0.00 0 +ATOM 82 O 1 1 -3.379 2.557 -2.303 0.00 0.00 0 +ATOM 83 H 1 1 -3.590 2.534 -3.326 0.00 0.00 0 +ATOM 84 H 1 1 -4.006 1.894 -2.091 0.00 0.00 0 +ATOM 85 O 1 1 -3.470 5.379 -5.389 0.00 0.00 0 +ATOM 86 H 1 1 -3.532 4.240 -5.197 0.00 0.00 0 +ATOM 87 H 1 1 -4.328 5.745 -5.187 0.00 0.00 0 +ATOM 88 O 1 1 -5.755 6.938 -4.469 0.00 0.00 0 +ATOM 89 H 1 1 -5.580 7.880 -4.966 0.00 0.00 0 +ATOM 90 H 1 1 -5.720 7.282 -3.533 0.00 0.00 0 +ATOM 91 O 1 1 -3.363 5.034 -1.418 0.00 0.00 0 +ATOM 92 H 1 1 -3.356 4.180 -1.822 0.00 0.00 0 +ATOM 93 H 1 1 -2.545 5.502 -1.624 0.00 0.00 0 +ATOM 94 O 1 1 -5.446 6.887 -1.836 0.00 0.00 0 +ATOM 95 H 1 1 -5.099 7.685 -1.576 0.00 0.00 0 +ATOM 96 H 1 1 -4.710 6.144 -1.665 0.00 0.00 0 +ATOM 97 O 1 1 -1.480 1.202 -5.808 0.00 0.00 0 +ATOM 98 H 1 1 -1.367 0.278 -5.575 0.00 0.00 0 +ATOM 99 H 1 1 -1.133 1.262 -6.728 0.00 0.00 0 +ATOM 100 O 1 1 1.000 2.171 -5.023 0.00 0.00 0 +ATOM 101 H 1 1 0.041 1.854 -5.127 0.00 0.00 0 +ATOM 102 H 1 1 1.008 3.115 -5.335 0.00 0.00 0 +ATOM 103 O 1 1 -1.146 1.542 -1.152 0.00 0.00 0 +ATOM 104 H 1 1 -1.935 1.951 -1.595 0.00 0.00 0 +ATOM 105 H 1 1 -0.462 2.123 -1.445 0.00 0.00 0 +ATOM 106 O 1 1 1.157 2.685 -2.357 0.00 0.00 0 +ATOM 107 H 1 1 1.311 2.468 -3.305 0.00 0.00 0 +ATOM 108 H 1 1 1.122 3.699 -2.269 0.00 0.00 0 +ATOM 109 O 1 1 1.240 4.955 -5.552 0.00 0.00 0 +ATOM 110 H 1 1 0.574 5.511 -5.230 0.00 0.00 0 +ATOM 111 H 1 1 2.090 5.330 -5.109 0.00 0.00 0 +ATOM 112 O 1 1 -1.070 6.653 -5.093 0.00 0.00 0 +ATOM 113 H 1 1 -1.169 7.522 -5.313 0.00 0.00 0 +ATOM 114 H 1 1 -1.880 6.203 -5.204 0.00 0.00 0 +ATOM 115 O 1 1 1.149 5.483 -1.434 0.00 0.00 0 +ATOM 116 H 1 1 0.174 5.604 -1.602 0.00 0.00 0 +ATOM 117 H 1 1 1.202 5.380 -0.386 0.00 0.00 0 +ATOM 118 O 1 1 -1.284 6.495 -2.056 0.00 0.00 0 +ATOM 119 H 1 1 -0.903 7.481 -1.799 0.00 0.00 0 +ATOM 120 H 1 1 -1.430 6.668 -3.018 0.00 0.00 0 +ATOM 121 O 1 1 3.498 1.286 -5.414 0.00 0.00 0 +ATOM 122 H 1 1 3.601 0.397 -5.171 0.00 0.00 0 +ATOM 123 H 1 1 2.468 1.461 -5.344 0.00 0.00 0 +ATOM 124 O 1 1 5.781 2.888 -4.547 0.00 0.00 0 +ATOM 125 H 1 1 6.502 2.349 -4.868 0.00 0.00 0 +ATOM 126 H 1 1 5.058 2.278 -4.775 0.00 0.00 0 +ATOM 127 O 1 1 3.649 1.245 -1.144 0.00 0.00 0 +ATOM 128 H 1 1 2.951 1.807 -1.412 0.00 0.00 0 +ATOM 129 H 1 1 4.378 1.688 -1.442 0.00 0.00 0 +ATOM 130 O 1 1 5.808 2.871 -2.023 0.00 0.00 0 +ATOM 131 H 1 1 5.834 3.098 -3.017 0.00 0.00 0 +ATOM 132 H 1 1 5.877 3.786 -1.652 0.00 0.00 0 +ATOM 133 O 1 1 5.978 5.402 -5.729 0.00 0.00 0 +ATOM 134 H 1 1 6.708 5.855 -5.147 0.00 0.00 0 +ATOM 135 H 1 1 5.742 4.739 -4.998 0.00 0.00 0 +ATOM 136 O 1 1 3.416 6.429 -4.911 0.00 0.00 0 +ATOM 137 H 1 1 3.380 7.290 -5.367 0.00 0.00 0 +ATOM 138 H 1 1 4.327 6.011 -5.218 0.00 0.00 0 +ATOM 139 O 1 1 5.649 5.876 -0.988 0.00 0.00 0 +ATOM 140 H 1 1 6.356 6.414 -1.357 0.00 0.00 0 +ATOM 141 H 1 1 4.922 6.292 -1.348 0.00 0.00 0 +ATOM 142 O 1 1 3.569 7.030 -2.181 0.00 0.00 0 +ATOM 143 H 1 1 2.794 6.553 -1.977 0.00 0.00 0 +ATOM 144 H 1 1 3.572 7.022 -3.210 0.00 0.00 0 +ATOM 145 O 1 1 -5.875 -6.595 0.840 0.00 0.00 0 +ATOM 146 H 1 1 -6.631 -6.244 1.245 0.00 0.00 0 +ATOM 147 H 1 1 -5.788 -7.498 1.142 0.00 0.00 0 +ATOM 148 O 1 1 -3.692 -5.180 1.827 0.00 0.00 0 +ATOM 149 H 1 1 -4.344 -5.815 1.574 0.00 0.00 0 +ATOM 150 H 1 1 -2.949 -5.914 1.974 0.00 0.00 0 +ATOM 151 O 1 1 -5.647 -6.424 5.786 0.00 0.00 0 +ATOM 152 H 1 1 -5.535 -6.772 6.645 0.00 0.00 0 +ATOM 153 H 1 1 -6.682 -6.276 5.764 0.00 0.00 0 +ATOM 154 O 1 1 -3.805 -4.829 4.703 0.00 0.00 0 +ATOM 155 H 1 1 -4.020 -4.645 3.786 0.00 0.00 0 +ATOM 156 H 1 1 -4.592 -5.243 5.073 0.00 0.00 0 +ATOM 157 O 1 1 -3.399 -2.663 1.262 0.00 0.00 0 +ATOM 158 H 1 1 -3.568 -3.674 1.522 0.00 0.00 0 +ATOM 159 H 1 1 -2.497 -2.431 1.641 0.00 0.00 0 +ATOM 160 O 1 1 -5.734 -1.519 2.015 0.00 0.00 0 +ATOM 161 H 1 1 -4.908 -1.820 1.636 0.00 0.00 0 +ATOM 162 H 1 1 -5.662 -0.542 1.874 0.00 0.00 0 +ATOM 163 O 1 1 -3.441 -2.345 5.465 0.00 0.00 0 +ATOM 164 H 1 1 -3.597 -3.261 5.043 0.00 0.00 0 +ATOM 165 H 1 1 -2.573 -2.014 5.279 0.00 0.00 0 +ATOM 166 O 1 1 -5.759 -1.041 4.558 0.00 0.00 0 +ATOM 167 H 1 1 -5.716 -1.391 3.542 0.00 0.00 0 +ATOM 168 H 1 1 -5.043 -1.556 4.875 0.00 0.00 0 +ATOM 169 O 1 1 -1.840 -7.016 1.925 0.00 0.00 0 +ATOM 170 H 1 1 -1.123 -6.436 2.231 0.00 0.00 0 +ATOM 171 H 1 1 -1.397 -7.909 1.826 0.00 0.00 0 +ATOM 172 O 1 1 1.106 -5.530 2.398 0.00 0.00 0 +ATOM 173 H 1 1 1.085 -5.444 3.355 0.00 0.00 0 +ATOM 174 H 1 1 1.909 -5.987 2.182 0.00 0.00 0 +ATOM 175 O 1 1 -1.475 -6.398 5.401 0.00 0.00 0 +ATOM 176 H 1 1 -2.239 -5.923 4.974 0.00 0.00 0 +ATOM 177 H 1 1 -1.351 -7.225 4.891 0.00 0.00 0 +ATOM 178 O 1 1 0.934 -5.244 4.856 0.00 0.00 0 +ATOM 179 H 1 1 0.003 -5.464 5.115 0.00 0.00 0 +ATOM 180 H 1 1 0.840 -4.373 5.199 0.00 0.00 0 +ATOM 181 O 1 1 1.065 -2.854 1.385 0.00 0.00 0 +ATOM 182 H 1 1 0.895 -2.946 0.203 0.00 0.00 0 +ATOM 183 H 1 1 1.133 -3.842 1.468 0.00 0.00 0 +ATOM 184 O 1 1 -1.232 -1.707 2.313 0.00 0.00 0 +ATOM 185 H 1 1 -0.146 -1.739 2.153 0.00 0.00 0 +ATOM 186 H 1 1 -1.383 -0.846 2.012 0.00 0.00 0 +ATOM 187 O 1 1 1.000 -2.572 5.861 0.00 0.00 0 +ATOM 188 H 1 1 0.226 -2.036 5.526 0.00 0.00 0 +ATOM 189 H 1 1 1.780 -2.032 5.324 0.00 0.00 0 +ATOM 190 O 1 1 -0.752 -1.167 4.921 0.00 0.00 0 +ATOM 191 H 1 1 -1.190 -1.401 4.136 0.00 0.00 0 +ATOM 192 H 1 1 -1.135 -0.173 5.259 0.00 0.00 0 +ATOM 193 O 1 1 3.359 -6.695 1.188 0.00 0.00 0 +ATOM 194 H 1 1 4.140 -6.179 1.465 0.00 0.00 0 +ATOM 195 H 1 1 3.581 -7.474 1.825 0.00 0.00 0 +ATOM 196 O 1 1 5.563 -5.478 2.028 0.00 0.00 0 +ATOM 197 H 1 1 5.833 -5.500 2.979 0.00 0.00 0 +ATOM 198 H 1 1 5.744 -4.436 1.909 0.00 0.00 0 +ATOM 199 O 1 1 3.344 -6.091 5.617 0.00 0.00 0 +ATOM 200 H 1 1 2.570 -5.761 5.281 0.00 0.00 0 +ATOM 201 H 1 1 3.442 -7.060 5.280 0.00 0.00 0 +ATOM 202 O 1 1 5.672 -5.014 4.699 0.00 0.00 0 +ATOM 203 H 1 1 4.777 -5.271 5.009 0.00 0.00 0 +ATOM 204 H 1 1 5.706 -4.119 5.131 0.00 0.00 0 +ATOM 205 O 1 1 5.574 -2.941 1.286 0.00 0.00 0 +ATOM 206 H 1 1 6.099 -2.184 1.645 0.00 0.00 0 +ATOM 207 H 1 1 4.729 -2.463 1.508 0.00 0.00 0 +ATOM 208 O 1 1 3.426 -1.877 2.174 0.00 0.00 0 +ATOM 209 H 1 1 2.560 -2.244 2.028 0.00 0.00 0 +ATOM 210 H 1 1 3.164 -1.759 3.094 0.00 0.00 0 +ATOM 211 O 1 1 5.516 -2.161 5.816 0.00 0.00 0 +ATOM 212 H 1 1 5.437 -2.356 6.828 0.00 0.00 0 +ATOM 213 H 1 1 6.354 -1.717 5.790 0.00 0.00 0 +ATOM 214 O 1 1 3.000 -1.025 4.769 0.00 0.00 0 +ATOM 215 H 1 1 3.665 -1.565 5.097 0.00 0.00 0 +ATOM 216 H 1 1 3.096 -0.196 5.296 0.00 0.00 0 +ATOM 217 O 1 1 -5.621 1.072 1.258 0.00 0.00 0 +ATOM 218 H 1 1 -5.510 1.144 0.339 0.00 0.00 0 +ATOM 219 H 1 1 -6.466 1.565 1.465 0.00 0.00 0 +ATOM 220 O 1 1 -3.281 2.366 2.141 0.00 0.00 0 +ATOM 221 H 1 1 -4.002 1.989 1.644 0.00 0.00 0 +ATOM 222 H 1 1 -2.542 1.717 2.067 0.00 0.00 0 +ATOM 223 O 1 1 -5.699 1.489 5.447 0.00 0.00 0 +ATOM 224 H 1 1 -5.799 0.661 4.884 0.00 0.00 0 +ATOM 225 H 1 1 -6.755 1.811 5.369 0.00 0.00 0 +ATOM 226 O 1 1 -3.128 2.564 4.932 0.00 0.00 0 +ATOM 227 H 1 1 -3.199 2.707 3.986 0.00 0.00 0 +ATOM 228 H 1 1 -3.917 1.842 4.988 0.00 0.00 0 +ATOM 229 O 1 1 -3.474 5.005 1.263 0.00 0.00 0 +ATOM 230 H 1 1 -3.421 4.998 0.282 0.00 0.00 0 +ATOM 231 H 1 1 -3.348 4.094 1.399 0.00 0.00 0 +ATOM 232 O 1 1 -5.705 6.574 1.953 0.00 0.00 0 +ATOM 233 H 1 1 -4.930 6.072 1.823 0.00 0.00 0 +ATOM 234 H 1 1 -5.616 6.535 2.935 0.00 0.00 0 +ATOM 235 O 1 1 -3.309 5.273 5.624 0.00 0.00 0 +ATOM 236 H 1 1 -3.338 5.273 6.758 0.00 0.00 0 +ATOM 237 H 1 1 -3.324 4.370 5.537 0.00 0.00 0 +ATOM 238 O 1 1 -5.467 6.549 4.623 0.00 0.00 0 +ATOM 239 H 1 1 -5.304 7.484 4.948 0.00 0.00 0 +ATOM 240 H 1 1 -4.519 6.094 4.738 0.00 0.00 0 +ATOM 241 O 1 1 -1.218 0.786 1.402 0.00 0.00 0 +ATOM 242 H 1 1 -1.336 1.046 0.536 0.00 0.00 0 +ATOM 243 H 1 1 -0.214 1.186 1.524 0.00 0.00 0 +ATOM 244 O 1 1 1.027 2.161 2.091 0.00 0.00 0 +ATOM 245 H 1 1 1.245 2.454 3.050 0.00 0.00 0 +ATOM 246 H 1 1 1.962 1.679 1.935 0.00 0.00 0 +ATOM 247 O 1 1 -0.741 1.394 5.757 0.00 0.00 0 +ATOM 248 H 1 1 -1.429 1.948 5.477 0.00 0.00 0 +ATOM 249 H 1 1 -0.031 1.731 5.180 0.00 0.00 0 +ATOM 250 O 1 1 1.551 2.900 4.487 0.00 0.00 0 +ATOM 251 H 1 1 1.470 3.721 5.035 0.00 0.00 0 +ATOM 252 H 1 1 2.354 2.576 4.862 0.00 0.00 0 +ATOM 253 O 1 1 1.173 4.874 1.120 0.00 0.00 0 +ATOM 254 H 1 1 1.009 3.945 1.432 0.00 0.00 0 +ATOM 255 H 1 1 0.291 5.250 1.548 0.00 0.00 0 +ATOM 256 O 1 1 -0.996 6.081 2.193 0.00 0.00 0 +ATOM 257 H 1 1 -1.905 5.807 1.907 0.00 0.00 0 +ATOM 258 H 1 1 -1.004 6.320 3.141 0.00 0.00 0 +ATOM 259 O 1 1 1.534 5.170 5.894 0.00 0.00 0 +ATOM 260 H 1 1 1.358 5.148 6.926 0.00 0.00 0 +ATOM 261 H 1 1 2.360 5.853 5.814 0.00 0.00 0 +ATOM 262 O 1 1 -0.966 6.473 4.805 0.00 0.00 0 +ATOM 263 H 1 1 -1.853 6.306 5.100 0.00 0.00 0 +ATOM 264 H 1 1 -0.436 5.954 5.452 0.00 0.00 0 +ATOM 265 O 1 1 3.338 0.827 1.337 0.00 0.00 0 +ATOM 266 H 1 1 3.415 0.832 0.337 0.00 0.00 0 +ATOM 267 H 1 1 3.672 -0.115 1.677 0.00 0.00 0 +ATOM 268 O 1 1 5.583 2.536 1.831 0.00 0.00 0 +ATOM 269 H 1 1 4.703 2.251 1.613 0.00 0.00 0 +ATOM 270 H 1 1 5.512 3.460 1.586 0.00 0.00 0 +ATOM 271 O 1 1 3.283 1.728 5.946 0.00 0.00 0 +ATOM 272 H 1 1 3.428 1.582 6.851 0.00 0.00 0 +ATOM 273 H 1 1 4.193 2.001 5.595 0.00 0.00 0 +ATOM 274 O 1 1 5.527 2.553 4.576 0.00 0.00 0 +ATOM 275 H 1 1 5.678 2.491 3.654 0.00 0.00 0 +ATOM 276 H 1 1 5.675 3.536 4.731 0.00 0.00 0 +ATOM 277 O 1 1 5.484 5.241 1.404 0.00 0.00 0 +ATOM 278 H 1 1 5.455 5.274 0.347 0.00 0.00 0 +ATOM 279 H 1 1 6.292 5.830 1.516 0.00 0.00 0 +ATOM 280 O 1 1 3.342 6.526 2.444 0.00 0.00 0 +ATOM 281 H 1 1 2.570 5.971 2.131 0.00 0.00 0 +ATOM 282 H 1 1 3.901 5.938 2.119 0.00 0.00 0 +ATOM 283 O 1 1 5.971 4.925 5.595 0.00 0.00 0 +ATOM 284 H 1 1 6.079 5.001 6.533 0.00 0.00 0 +ATOM 285 H 1 1 6.800 5.354 5.238 0.00 0.00 0 +ATOM 286 O 1 1 3.648 6.949 5.115 0.00 0.00 0 +ATOM 287 H 1 1 3.435 6.782 4.160 0.00 0.00 0 +ATOM 288 H 1 1 4.415 6.382 5.357 0.00 0.00 0 +END +TITLE Step: 110 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.826 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.535 -6.234 -5.231 0.00 0.00 0 +ATOM 2 H 1 1 -4.803 -5.590 -5.086 0.00 0.00 0 +ATOM 3 H 1 1 -6.387 -5.794 -4.862 0.00 0.00 0 +ATOM 4 O 1 1 -3.368 -4.864 -4.611 0.00 0.00 0 +ATOM 5 H 1 1 -2.995 -4.977 -3.677 0.00 0.00 0 +ATOM 6 H 1 1 -3.313 -3.905 -4.756 0.00 0.00 0 +ATOM 7 O 1 1 -5.396 -5.921 -1.657 0.00 0.00 0 +ATOM 8 H 1 1 -6.455 -5.719 -1.894 0.00 0.00 0 +ATOM 9 H 1 1 -5.522 -6.004 -0.681 0.00 0.00 0 +ATOM 10 O 1 1 -2.799 -5.127 -2.036 0.00 0.00 0 +ATOM 11 H 1 1 -3.785 -5.332 -2.077 0.00 0.00 0 +ATOM 12 H 1 1 -2.978 -4.225 -1.731 0.00 0.00 0 +ATOM 13 O 1 1 -3.238 -2.514 -5.623 0.00 0.00 0 +ATOM 14 H 1 1 -2.484 -1.965 -5.372 0.00 0.00 0 +ATOM 15 H 1 1 -3.316 -2.347 -6.599 0.00 0.00 0 +ATOM 16 O 1 1 -5.836 -1.894 -4.635 0.00 0.00 0 +ATOM 17 H 1 1 -4.918 -2.022 -4.994 0.00 0.00 0 +ATOM 18 H 1 1 -5.534 -1.408 -3.607 0.00 0.00 0 +ATOM 19 O 1 1 -3.049 -2.661 -1.439 0.00 0.00 0 +ATOM 20 H 1 1 -2.271 -2.125 -1.588 0.00 0.00 0 +ATOM 21 H 1 1 -3.014 -2.658 -0.437 0.00 0.00 0 +ATOM 22 O 1 1 -5.435 -1.443 -2.157 0.00 0.00 0 +ATOM 23 H 1 1 -4.684 -1.961 -1.841 0.00 0.00 0 +ATOM 24 H 1 1 -6.141 -1.800 -1.552 0.00 0.00 0 +ATOM 25 O 1 1 -1.364 -6.340 -5.637 0.00 0.00 0 +ATOM 26 H 1 1 -2.152 -5.839 -5.382 0.00 0.00 0 +ATOM 27 H 1 1 -1.460 -6.255 -6.674 0.00 0.00 0 +ATOM 28 O 1 1 1.097 -5.370 -4.969 0.00 0.00 0 +ATOM 29 H 1 1 0.217 -5.825 -5.070 0.00 0.00 0 +ATOM 30 H 1 1 0.855 -5.258 -4.014 0.00 0.00 0 +ATOM 31 O 1 1 -0.881 -6.777 -1.112 0.00 0.00 0 +ATOM 32 H 1 1 -1.551 -6.245 -1.628 0.00 0.00 0 +ATOM 33 H 1 1 -1.239 -6.622 -0.319 0.00 0.00 0 +ATOM 34 O 1 1 0.766 -5.183 -2.414 0.00 0.00 0 +ATOM 35 H 1 1 0.129 -5.631 -1.864 0.00 0.00 0 +ATOM 36 H 1 1 1.573 -5.501 -2.035 0.00 0.00 0 +ATOM 37 O 1 1 1.443 -2.511 -5.592 0.00 0.00 0 +ATOM 38 H 1 1 1.347 -3.438 -5.472 0.00 0.00 0 +ATOM 39 H 1 1 1.456 -2.656 -6.620 0.00 0.00 0 +ATOM 40 O 1 1 -0.901 -1.320 -4.888 0.00 0.00 0 +ATOM 41 H 1 1 0.021 -1.681 -5.008 0.00 0.00 0 +ATOM 42 H 1 1 -1.054 -1.348 -3.924 0.00 0.00 0 +ATOM 43 O 1 1 1.003 -2.782 -1.264 0.00 0.00 0 +ATOM 44 H 1 1 0.891 -3.564 -1.896 0.00 0.00 0 +ATOM 45 H 1 1 1.953 -2.462 -1.241 0.00 0.00 0 +ATOM 46 O 1 1 -1.034 -1.067 -2.173 0.00 0.00 0 +ATOM 47 H 1 1 -0.287 -1.624 -1.737 0.00 0.00 0 +ATOM 48 H 1 1 -1.067 -0.153 -1.732 0.00 0.00 0 +ATOM 49 O 1 1 3.266 -6.783 -5.715 0.00 0.00 0 +ATOM 50 H 1 1 2.452 -6.243 -5.462 0.00 0.00 0 +ATOM 51 H 1 1 3.215 -6.521 -6.652 0.00 0.00 0 +ATOM 52 O 1 1 5.490 -5.530 -4.819 0.00 0.00 0 +ATOM 53 H 1 1 4.725 -6.187 -5.277 0.00 0.00 0 +ATOM 54 H 1 1 5.306 -4.650 -5.228 0.00 0.00 0 +ATOM 55 O 1 1 3.154 -6.240 -1.341 0.00 0.00 0 +ATOM 56 H 1 1 3.439 -7.151 -1.610 0.00 0.00 0 +ATOM 57 H 1 1 3.018 -6.421 -0.371 0.00 0.00 0 +ATOM 58 O 1 1 5.546 -5.305 -2.195 0.00 0.00 0 +ATOM 59 H 1 1 5.480 -5.526 -3.225 0.00 0.00 0 +ATOM 60 H 1 1 4.604 -5.563 -1.969 0.00 0.00 0 +ATOM 61 O 1 1 5.581 -2.818 -5.519 0.00 0.00 0 +ATOM 62 H 1 1 6.446 -2.311 -5.120 0.00 0.00 0 +ATOM 63 H 1 1 4.946 -2.293 -5.018 0.00 0.00 0 +ATOM 64 O 1 1 3.792 -1.250 -4.600 0.00 0.00 0 +ATOM 65 H 1 1 2.858 -1.476 -4.944 0.00 0.00 0 +ATOM 66 H 1 1 3.549 -1.223 -3.664 0.00 0.00 0 +ATOM 67 O 1 1 5.734 -2.659 -1.303 0.00 0.00 0 +ATOM 68 H 1 1 5.660 -3.442 -1.839 0.00 0.00 0 +ATOM 69 H 1 1 5.615 -3.024 -0.404 0.00 0.00 0 +ATOM 70 O 1 1 3.361 -1.453 -1.945 0.00 0.00 0 +ATOM 71 H 1 1 4.388 -1.767 -1.846 0.00 0.00 0 +ATOM 72 H 1 1 3.550 -0.778 -1.268 0.00 0.00 0 +ATOM 73 O 1 1 -5.859 1.322 -5.727 0.00 0.00 0 +ATOM 74 H 1 1 -5.585 0.378 -5.661 0.00 0.00 0 +ATOM 75 H 1 1 -5.916 1.393 -6.737 0.00 0.00 0 +ATOM 76 O 1 1 -3.710 2.656 -4.747 0.00 0.00 0 +ATOM 77 H 1 1 -4.485 2.129 -5.185 0.00 0.00 0 +ATOM 78 H 1 1 -2.947 2.316 -5.195 0.00 0.00 0 +ATOM 79 O 1 1 -5.601 1.281 -1.482 0.00 0.00 0 +ATOM 80 H 1 1 -5.720 0.421 -1.896 0.00 0.00 0 +ATOM 81 H 1 1 -6.395 1.771 -1.817 0.00 0.00 0 +ATOM 82 O 1 1 -3.362 2.560 -2.259 0.00 0.00 0 +ATOM 83 H 1 1 -3.712 2.526 -3.245 0.00 0.00 0 +ATOM 84 H 1 1 -4.080 1.915 -2.054 0.00 0.00 0 +ATOM 85 O 1 1 -3.452 5.371 -5.347 0.00 0.00 0 +ATOM 86 H 1 1 -3.545 4.320 -5.074 0.00 0.00 0 +ATOM 87 H 1 1 -4.409 5.734 -5.104 0.00 0.00 0 +ATOM 88 O 1 1 -5.752 6.935 -4.463 0.00 0.00 0 +ATOM 89 H 1 1 -5.554 7.876 -4.920 0.00 0.00 0 +ATOM 90 H 1 1 -5.699 7.153 -3.429 0.00 0.00 0 +ATOM 91 O 1 1 -3.368 5.039 -1.401 0.00 0.00 0 +ATOM 92 H 1 1 -3.389 4.209 -1.910 0.00 0.00 0 +ATOM 93 H 1 1 -2.466 5.513 -1.628 0.00 0.00 0 +ATOM 94 O 1 1 -5.442 6.887 -1.828 0.00 0.00 0 +ATOM 95 H 1 1 -4.979 7.737 -1.486 0.00 0.00 0 +ATOM 96 H 1 1 -4.724 6.237 -1.676 0.00 0.00 0 +ATOM 97 O 1 1 -1.499 1.204 -5.761 0.00 0.00 0 +ATOM 98 H 1 1 -1.365 0.304 -5.486 0.00 0.00 0 +ATOM 99 H 1 1 -1.184 1.337 -6.667 0.00 0.00 0 +ATOM 100 O 1 1 1.006 2.167 -4.997 0.00 0.00 0 +ATOM 101 H 1 1 0.040 1.879 -5.161 0.00 0.00 0 +ATOM 102 H 1 1 0.899 3.117 -5.308 0.00 0.00 0 +ATOM 103 O 1 1 -1.133 1.541 -1.136 0.00 0.00 0 +ATOM 104 H 1 1 -1.899 2.038 -1.540 0.00 0.00 0 +ATOM 105 H 1 1 -0.461 2.142 -1.519 0.00 0.00 0 +ATOM 106 O 1 1 1.173 2.686 -2.334 0.00 0.00 0 +ATOM 107 H 1 1 1.345 2.539 -3.267 0.00 0.00 0 +ATOM 108 H 1 1 1.124 3.582 -2.253 0.00 0.00 0 +ATOM 109 O 1 1 1.232 4.949 -5.486 0.00 0.00 0 +ATOM 110 H 1 1 0.506 5.544 -5.181 0.00 0.00 0 +ATOM 111 H 1 1 2.004 5.418 -5.021 0.00 0.00 0 +ATOM 112 O 1 1 -1.049 6.645 -5.041 0.00 0.00 0 +ATOM 113 H 1 1 -1.139 7.580 -5.342 0.00 0.00 0 +ATOM 114 H 1 1 -1.945 6.232 -5.128 0.00 0.00 0 +ATOM 115 O 1 1 1.134 5.461 -1.434 0.00 0.00 0 +ATOM 116 H 1 1 0.192 5.595 -1.576 0.00 0.00 0 +ATOM 117 H 1 1 1.178 5.336 -0.413 0.00 0.00 0 +ATOM 118 O 1 1 -1.263 6.490 -2.031 0.00 0.00 0 +ATOM 119 H 1 1 -0.904 7.552 -1.822 0.00 0.00 0 +ATOM 120 H 1 1 -1.420 6.701 -2.955 0.00 0.00 0 +ATOM 121 O 1 1 3.504 1.293 -5.370 0.00 0.00 0 +ATOM 122 H 1 1 3.554 0.336 -5.054 0.00 0.00 0 +ATOM 123 H 1 1 2.416 1.375 -5.223 0.00 0.00 0 +ATOM 124 O 1 1 5.780 2.892 -4.506 0.00 0.00 0 +ATOM 125 H 1 1 6.525 2.297 -4.814 0.00 0.00 0 +ATOM 126 H 1 1 5.124 2.218 -4.771 0.00 0.00 0 +ATOM 127 O 1 1 3.647 1.226 -1.128 0.00 0.00 0 +ATOM 128 H 1 1 2.849 1.882 -1.419 0.00 0.00 0 +ATOM 129 H 1 1 4.498 1.674 -1.488 0.00 0.00 0 +ATOM 130 O 1 1 5.790 2.875 -2.012 0.00 0.00 0 +ATOM 131 H 1 1 5.811 3.010 -3.030 0.00 0.00 0 +ATOM 132 H 1 1 5.864 3.714 -1.640 0.00 0.00 0 +ATOM 133 O 1 1 5.982 5.411 -5.669 0.00 0.00 0 +ATOM 134 H 1 1 6.712 5.869 -5.104 0.00 0.00 0 +ATOM 135 H 1 1 5.766 4.703 -5.032 0.00 0.00 0 +ATOM 136 O 1 1 3.412 6.428 -4.885 0.00 0.00 0 +ATOM 137 H 1 1 3.483 7.241 -5.427 0.00 0.00 0 +ATOM 138 H 1 1 4.309 6.133 -5.208 0.00 0.00 0 +ATOM 139 O 1 1 5.668 5.882 -0.969 0.00 0.00 0 +ATOM 140 H 1 1 6.422 6.403 -1.304 0.00 0.00 0 +ATOM 141 H 1 1 4.931 6.304 -1.427 0.00 0.00 0 +ATOM 142 O 1 1 3.568 7.026 -2.146 0.00 0.00 0 +ATOM 143 H 1 1 2.794 6.465 -1.946 0.00 0.00 0 +ATOM 144 H 1 1 3.604 7.039 -3.107 0.00 0.00 0 +ATOM 145 O 1 1 -5.883 -6.614 0.812 0.00 0.00 0 +ATOM 146 H 1 1 -6.638 -6.222 1.272 0.00 0.00 0 +ATOM 147 H 1 1 -5.754 -7.482 1.118 0.00 0.00 0 +ATOM 148 O 1 1 -3.692 -5.164 1.812 0.00 0.00 0 +ATOM 149 H 1 1 -4.410 -5.816 1.520 0.00 0.00 0 +ATOM 150 H 1 1 -2.966 -5.968 1.993 0.00 0.00 0 +ATOM 151 O 1 1 -5.668 -6.441 5.733 0.00 0.00 0 +ATOM 152 H 1 1 -5.582 -6.802 6.605 0.00 0.00 0 +ATOM 153 H 1 1 -6.594 -6.316 5.703 0.00 0.00 0 +ATOM 154 O 1 1 -3.791 -4.824 4.668 0.00 0.00 0 +ATOM 155 H 1 1 -3.987 -4.628 3.704 0.00 0.00 0 +ATOM 156 H 1 1 -4.607 -5.251 5.007 0.00 0.00 0 +ATOM 157 O 1 1 -3.408 -2.663 1.263 0.00 0.00 0 +ATOM 158 H 1 1 -3.479 -3.750 1.597 0.00 0.00 0 +ATOM 159 H 1 1 -2.461 -2.530 1.640 0.00 0.00 0 +ATOM 160 O 1 1 -5.727 -1.501 1.977 0.00 0.00 0 +ATOM 161 H 1 1 -4.860 -1.832 1.638 0.00 0.00 0 +ATOM 162 H 1 1 -5.593 -0.557 1.839 0.00 0.00 0 +ATOM 163 O 1 1 -3.456 -2.354 5.413 0.00 0.00 0 +ATOM 164 H 1 1 -3.566 -3.253 5.002 0.00 0.00 0 +ATOM 165 H 1 1 -2.589 -2.036 5.199 0.00 0.00 0 +ATOM 166 O 1 1 -5.772 -1.043 4.515 0.00 0.00 0 +ATOM 167 H 1 1 -5.715 -1.405 3.518 0.00 0.00 0 +ATOM 168 H 1 1 -4.964 -1.555 4.913 0.00 0.00 0 +ATOM 169 O 1 1 -1.832 -7.005 1.927 0.00 0.00 0 +ATOM 170 H 1 1 -1.078 -6.448 2.220 0.00 0.00 0 +ATOM 171 H 1 1 -1.374 -7.903 1.843 0.00 0.00 0 +ATOM 172 O 1 1 1.098 -5.517 2.366 0.00 0.00 0 +ATOM 173 H 1 1 1.175 -5.474 3.315 0.00 0.00 0 +ATOM 174 H 1 1 1.959 -6.019 2.132 0.00 0.00 0 +ATOM 175 O 1 1 -1.469 -6.399 5.362 0.00 0.00 0 +ATOM 176 H 1 1 -2.202 -5.918 4.987 0.00 0.00 0 +ATOM 177 H 1 1 -1.316 -7.160 4.845 0.00 0.00 0 +ATOM 178 O 1 1 0.945 -5.256 4.831 0.00 0.00 0 +ATOM 179 H 1 1 0.036 -5.468 5.083 0.00 0.00 0 +ATOM 180 H 1 1 0.868 -4.286 5.062 0.00 0.00 0 +ATOM 181 O 1 1 1.067 -2.863 1.364 0.00 0.00 0 +ATOM 182 H 1 1 0.939 -2.899 0.227 0.00 0.00 0 +ATOM 183 H 1 1 1.041 -3.892 1.545 0.00 0.00 0 +ATOM 184 O 1 1 -1.204 -1.700 2.291 0.00 0.00 0 +ATOM 185 H 1 1 -0.198 -1.801 2.159 0.00 0.00 0 +ATOM 186 H 1 1 -1.421 -0.835 2.069 0.00 0.00 0 +ATOM 187 O 1 1 0.983 -2.563 5.796 0.00 0.00 0 +ATOM 188 H 1 1 0.144 -2.031 5.493 0.00 0.00 0 +ATOM 189 H 1 1 1.740 -2.123 5.334 0.00 0.00 0 +ATOM 190 O 1 1 -0.736 -1.166 4.883 0.00 0.00 0 +ATOM 191 H 1 1 -1.298 -1.348 4.037 0.00 0.00 0 +ATOM 192 H 1 1 -1.132 -0.198 5.173 0.00 0.00 0 +ATOM 193 O 1 1 3.369 -6.688 1.199 0.00 0.00 0 +ATOM 194 H 1 1 4.149 -6.116 1.436 0.00 0.00 0 +ATOM 195 H 1 1 3.557 -7.448 1.758 0.00 0.00 0 +ATOM 196 O 1 1 5.558 -5.482 2.009 0.00 0.00 0 +ATOM 197 H 1 1 5.821 -5.497 2.974 0.00 0.00 0 +ATOM 198 H 1 1 5.728 -4.475 1.939 0.00 0.00 0 +ATOM 199 O 1 1 3.347 -6.108 5.577 0.00 0.00 0 +ATOM 200 H 1 1 2.589 -5.698 5.080 0.00 0.00 0 +ATOM 201 H 1 1 3.505 -6.985 5.218 0.00 0.00 0 +ATOM 202 O 1 1 5.656 -5.022 4.661 0.00 0.00 0 +ATOM 203 H 1 1 4.732 -5.221 4.889 0.00 0.00 0 +ATOM 204 H 1 1 5.648 -4.123 5.174 0.00 0.00 0 +ATOM 205 O 1 1 5.579 -2.943 1.279 0.00 0.00 0 +ATOM 206 H 1 1 6.103 -2.244 1.682 0.00 0.00 0 +ATOM 207 H 1 1 4.785 -2.399 1.578 0.00 0.00 0 +ATOM 208 O 1 1 3.434 -1.868 2.146 0.00 0.00 0 +ATOM 209 H 1 1 2.441 -2.140 1.976 0.00 0.00 0 +ATOM 210 H 1 1 3.141 -1.741 3.059 0.00 0.00 0 +ATOM 211 O 1 1 5.522 -2.155 5.772 0.00 0.00 0 +ATOM 212 H 1 1 5.445 -2.316 6.762 0.00 0.00 0 +ATOM 213 H 1 1 6.350 -1.700 5.714 0.00 0.00 0 +ATOM 214 O 1 1 2.978 -1.031 4.753 0.00 0.00 0 +ATOM 215 H 1 1 3.825 -1.501 5.066 0.00 0.00 0 +ATOM 216 H 1 1 3.113 -0.236 5.273 0.00 0.00 0 +ATOM 217 O 1 1 -5.617 1.078 1.250 0.00 0.00 0 +ATOM 218 H 1 1 -5.486 1.099 0.266 0.00 0.00 0 +ATOM 219 H 1 1 -6.474 1.559 1.443 0.00 0.00 0 +ATOM 220 O 1 1 -3.287 2.375 2.122 0.00 0.00 0 +ATOM 221 H 1 1 -3.973 1.883 1.587 0.00 0.00 0 +ATOM 222 H 1 1 -2.610 1.676 2.029 0.00 0.00 0 +ATOM 223 O 1 1 -5.708 1.487 5.397 0.00 0.00 0 +ATOM 224 H 1 1 -5.783 0.651 4.911 0.00 0.00 0 +ATOM 225 H 1 1 -6.685 1.729 5.300 0.00 0.00 0 +ATOM 226 O 1 1 -3.157 2.567 4.888 0.00 0.00 0 +ATOM 227 H 1 1 -3.248 2.666 3.935 0.00 0.00 0 +ATOM 228 H 1 1 -3.914 1.955 4.966 0.00 0.00 0 +ATOM 229 O 1 1 -3.489 5.004 1.268 0.00 0.00 0 +ATOM 230 H 1 1 -3.416 5.000 0.279 0.00 0.00 0 +ATOM 231 H 1 1 -3.333 4.044 1.477 0.00 0.00 0 +ATOM 232 O 1 1 -5.705 6.577 1.946 0.00 0.00 0 +ATOM 233 H 1 1 -4.905 6.025 1.801 0.00 0.00 0 +ATOM 234 H 1 1 -5.622 6.513 2.921 0.00 0.00 0 +ATOM 235 O 1 1 -3.306 5.278 5.599 0.00 0.00 0 +ATOM 236 H 1 1 -3.445 5.273 6.558 0.00 0.00 0 +ATOM 237 H 1 1 -3.341 4.214 5.476 0.00 0.00 0 +ATOM 238 O 1 1 -5.469 6.559 4.584 0.00 0.00 0 +ATOM 239 H 1 1 -5.215 7.453 4.932 0.00 0.00 0 +ATOM 240 H 1 1 -4.535 6.172 4.841 0.00 0.00 0 +ATOM 241 O 1 1 -1.224 0.779 1.391 0.00 0.00 0 +ATOM 242 H 1 1 -1.216 1.030 0.461 0.00 0.00 0 +ATOM 243 H 1 1 -0.336 1.281 1.559 0.00 0.00 0 +ATOM 244 O 1 1 1.020 2.154 2.072 0.00 0.00 0 +ATOM 245 H 1 1 1.189 2.463 2.999 0.00 0.00 0 +ATOM 246 H 1 1 1.888 1.705 1.928 0.00 0.00 0 +ATOM 247 O 1 1 -0.746 1.392 5.705 0.00 0.00 0 +ATOM 248 H 1 1 -1.456 2.005 5.346 0.00 0.00 0 +ATOM 249 H 1 1 -0.030 1.660 5.100 0.00 0.00 0 +ATOM 250 O 1 1 1.562 2.897 4.447 0.00 0.00 0 +ATOM 251 H 1 1 1.424 3.699 5.053 0.00 0.00 0 +ATOM 252 H 1 1 2.367 2.535 4.938 0.00 0.00 0 +ATOM 253 O 1 1 1.182 4.883 1.099 0.00 0.00 0 +ATOM 254 H 1 1 1.077 3.968 1.460 0.00 0.00 0 +ATOM 255 H 1 1 0.253 5.201 1.533 0.00 0.00 0 +ATOM 256 O 1 1 -0.989 6.087 2.177 0.00 0.00 0 +ATOM 257 H 1 1 -1.920 5.749 1.963 0.00 0.00 0 +ATOM 258 H 1 1 -1.109 6.217 3.162 0.00 0.00 0 +ATOM 259 O 1 1 1.549 5.186 5.839 0.00 0.00 0 +ATOM 260 H 1 1 1.230 5.101 6.932 0.00 0.00 0 +ATOM 261 H 1 1 2.272 5.777 5.695 0.00 0.00 0 +ATOM 262 O 1 1 -0.962 6.475 4.771 0.00 0.00 0 +ATOM 263 H 1 1 -1.956 6.237 5.026 0.00 0.00 0 +ATOM 264 H 1 1 -0.482 5.901 5.388 0.00 0.00 0 +ATOM 265 O 1 1 3.340 0.833 1.335 0.00 0.00 0 +ATOM 266 H 1 1 3.418 0.873 0.297 0.00 0.00 0 +ATOM 267 H 1 1 3.582 -0.036 1.597 0.00 0.00 0 +ATOM 268 O 1 1 5.587 2.542 1.813 0.00 0.00 0 +ATOM 269 H 1 1 4.653 2.232 1.592 0.00 0.00 0 +ATOM 270 H 1 1 5.471 3.539 1.634 0.00 0.00 0 +ATOM 271 O 1 1 3.281 1.732 5.883 0.00 0.00 0 +ATOM 272 H 1 1 3.414 1.670 6.835 0.00 0.00 0 +ATOM 273 H 1 1 4.161 2.036 5.628 0.00 0.00 0 +ATOM 274 O 1 1 5.541 2.566 4.556 0.00 0.00 0 +ATOM 275 H 1 1 5.628 2.595 3.578 0.00 0.00 0 +ATOM 276 H 1 1 5.574 3.548 4.696 0.00 0.00 0 +ATOM 277 O 1 1 5.467 5.243 1.396 0.00 0.00 0 +ATOM 278 H 1 1 5.411 5.294 0.285 0.00 0.00 0 +ATOM 279 H 1 1 6.290 5.748 1.526 0.00 0.00 0 +ATOM 280 O 1 1 3.345 6.527 2.417 0.00 0.00 0 +ATOM 281 H 1 1 2.599 5.954 2.053 0.00 0.00 0 +ATOM 282 H 1 1 3.831 5.806 2.013 0.00 0.00 0 +ATOM 283 O 1 1 5.970 4.926 5.528 0.00 0.00 0 +ATOM 284 H 1 1 6.045 5.083 6.510 0.00 0.00 0 +ATOM 285 H 1 1 6.812 5.381 5.204 0.00 0.00 0 +ATOM 286 O 1 1 3.631 6.957 5.062 0.00 0.00 0 +ATOM 287 H 1 1 3.542 6.749 4.087 0.00 0.00 0 +ATOM 288 H 1 1 4.416 6.330 5.187 0.00 0.00 0 +END +TITLE Step: 120 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.702 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.532 -6.246 -5.190 0.00 0.00 0 +ATOM 2 H 1 1 -4.801 -5.644 -4.890 0.00 0.00 0 +ATOM 3 H 1 1 -6.331 -5.781 -4.829 0.00 0.00 0 +ATOM 4 O 1 1 -3.353 -4.863 -4.578 0.00 0.00 0 +ATOM 5 H 1 1 -3.056 -5.037 -3.700 0.00 0.00 0 +ATOM 6 H 1 1 -3.296 -3.907 -4.743 0.00 0.00 0 +ATOM 7 O 1 1 -5.411 -5.923 -1.645 0.00 0.00 0 +ATOM 8 H 1 1 -6.250 -5.730 -1.777 0.00 0.00 0 +ATOM 9 H 1 1 -5.496 -6.151 -0.562 0.00 0.00 0 +ATOM 10 O 1 1 -2.808 -5.137 -2.017 0.00 0.00 0 +ATOM 11 H 1 1 -3.786 -5.270 -2.117 0.00 0.00 0 +ATOM 12 H 1 1 -2.960 -4.199 -1.715 0.00 0.00 0 +ATOM 13 O 1 1 -3.244 -2.503 -5.555 0.00 0.00 0 +ATOM 14 H 1 1 -2.510 -1.896 -5.388 0.00 0.00 0 +ATOM 15 H 1 1 -3.307 -2.381 -6.519 0.00 0.00 0 +ATOM 16 O 1 1 -5.818 -1.881 -4.600 0.00 0.00 0 +ATOM 17 H 1 1 -5.002 -2.046 -4.919 0.00 0.00 0 +ATOM 18 H 1 1 -5.557 -1.511 -3.719 0.00 0.00 0 +ATOM 19 O 1 1 -3.069 -2.670 -1.424 0.00 0.00 0 +ATOM 20 H 1 1 -2.287 -2.057 -1.579 0.00 0.00 0 +ATOM 21 H 1 1 -3.041 -2.670 -0.459 0.00 0.00 0 +ATOM 22 O 1 1 -5.444 -1.449 -2.138 0.00 0.00 0 +ATOM 23 H 1 1 -4.671 -1.926 -1.826 0.00 0.00 0 +ATOM 24 H 1 1 -6.125 -1.819 -1.500 0.00 0.00 0 +ATOM 25 O 1 1 -1.367 -6.339 -5.570 0.00 0.00 0 +ATOM 26 H 1 1 -2.141 -5.832 -5.337 0.00 0.00 0 +ATOM 27 H 1 1 -1.524 -6.303 -6.555 0.00 0.00 0 +ATOM 28 O 1 1 1.095 -5.372 -4.931 0.00 0.00 0 +ATOM 29 H 1 1 0.175 -5.815 -5.037 0.00 0.00 0 +ATOM 30 H 1 1 0.879 -5.203 -3.957 0.00 0.00 0 +ATOM 31 O 1 1 -0.883 -6.767 -1.130 0.00 0.00 0 +ATOM 32 H 1 1 -1.555 -6.165 -1.630 0.00 0.00 0 +ATOM 33 H 1 1 -1.254 -6.601 -0.217 0.00 0.00 0 +ATOM 34 O 1 1 0.780 -5.189 -2.395 0.00 0.00 0 +ATOM 35 H 1 1 0.058 -5.644 -1.772 0.00 0.00 0 +ATOM 36 H 1 1 1.619 -5.597 -1.986 0.00 0.00 0 +ATOM 37 O 1 1 1.443 -2.498 -5.531 0.00 0.00 0 +ATOM 38 H 1 1 1.303 -3.439 -5.353 0.00 0.00 0 +ATOM 39 H 1 1 1.495 -2.735 -6.529 0.00 0.00 0 +ATOM 40 O 1 1 -0.922 -1.318 -4.861 0.00 0.00 0 +ATOM 41 H 1 1 0.054 -1.671 -4.947 0.00 0.00 0 +ATOM 42 H 1 1 -0.979 -1.307 -3.868 0.00 0.00 0 +ATOM 43 O 1 1 1.015 -2.784 -1.265 0.00 0.00 0 +ATOM 44 H 1 1 0.867 -3.653 -1.863 0.00 0.00 0 +ATOM 45 H 1 1 1.961 -2.534 -1.286 0.00 0.00 0 +ATOM 46 O 1 1 -1.010 -1.083 -2.155 0.00 0.00 0 +ATOM 47 H 1 1 -0.424 -1.564 -1.748 0.00 0.00 0 +ATOM 48 H 1 1 -1.093 -0.172 -1.663 0.00 0.00 0 +ATOM 49 O 1 1 3.266 -6.773 -5.646 0.00 0.00 0 +ATOM 50 H 1 1 2.438 -6.337 -5.432 0.00 0.00 0 +ATOM 51 H 1 1 3.203 -6.494 -6.663 0.00 0.00 0 +ATOM 52 O 1 1 5.487 -5.523 -4.775 0.00 0.00 0 +ATOM 53 H 1 1 4.862 -6.052 -5.149 0.00 0.00 0 +ATOM 54 H 1 1 5.251 -4.593 -5.168 0.00 0.00 0 +ATOM 55 O 1 1 3.160 -6.256 -1.353 0.00 0.00 0 +ATOM 56 H 1 1 3.436 -7.136 -1.660 0.00 0.00 0 +ATOM 57 H 1 1 3.053 -6.467 -0.346 0.00 0.00 0 +ATOM 58 O 1 1 5.553 -5.317 -2.173 0.00 0.00 0 +ATOM 59 H 1 1 5.446 -5.463 -3.232 0.00 0.00 0 +ATOM 60 H 1 1 4.662 -5.545 -1.902 0.00 0.00 0 +ATOM 61 O 1 1 5.572 -2.826 -5.481 0.00 0.00 0 +ATOM 62 H 1 1 6.498 -2.299 -4.999 0.00 0.00 0 +ATOM 63 H 1 1 4.912 -2.273 -5.027 0.00 0.00 0 +ATOM 64 O 1 1 3.802 -1.246 -4.591 0.00 0.00 0 +ATOM 65 H 1 1 2.759 -1.541 -4.879 0.00 0.00 0 +ATOM 66 H 1 1 3.501 -1.356 -3.659 0.00 0.00 0 +ATOM 67 O 1 1 5.736 -2.666 -1.295 0.00 0.00 0 +ATOM 68 H 1 1 5.681 -3.422 -1.819 0.00 0.00 0 +ATOM 69 H 1 1 5.704 -3.014 -0.348 0.00 0.00 0 +ATOM 70 O 1 1 3.366 -1.441 -1.902 0.00 0.00 0 +ATOM 71 H 1 1 4.415 -1.737 -1.849 0.00 0.00 0 +ATOM 72 H 1 1 3.658 -0.869 -1.235 0.00 0.00 0 +ATOM 73 O 1 1 -5.873 1.330 -5.689 0.00 0.00 0 +ATOM 74 H 1 1 -5.596 0.413 -5.629 0.00 0.00 0 +ATOM 75 H 1 1 -5.856 1.363 -6.701 0.00 0.00 0 +ATOM 76 O 1 1 -3.714 2.664 -4.711 0.00 0.00 0 +ATOM 77 H 1 1 -4.505 2.117 -5.071 0.00 0.00 0 +ATOM 78 H 1 1 -2.906 2.264 -5.203 0.00 0.00 0 +ATOM 79 O 1 1 -5.597 1.292 -1.475 0.00 0.00 0 +ATOM 80 H 1 1 -5.714 0.403 -1.888 0.00 0.00 0 +ATOM 81 H 1 1 -6.453 1.737 -1.700 0.00 0.00 0 +ATOM 82 O 1 1 -3.351 2.560 -2.218 0.00 0.00 0 +ATOM 83 H 1 1 -3.731 2.569 -3.112 0.00 0.00 0 +ATOM 84 H 1 1 -4.148 1.967 -1.937 0.00 0.00 0 +ATOM 85 O 1 1 -3.444 5.357 -5.304 0.00 0.00 0 +ATOM 86 H 1 1 -3.550 4.553 -4.971 0.00 0.00 0 +ATOM 87 H 1 1 -4.347 5.696 -5.027 0.00 0.00 0 +ATOM 88 O 1 1 -5.746 6.937 -4.451 0.00 0.00 0 +ATOM 89 H 1 1 -5.556 7.817 -4.793 0.00 0.00 0 +ATOM 90 H 1 1 -5.689 6.997 -3.443 0.00 0.00 0 +ATOM 91 O 1 1 -3.371 5.048 -1.383 0.00 0.00 0 +ATOM 92 H 1 1 -3.387 4.204 -1.980 0.00 0.00 0 +ATOM 93 H 1 1 -2.447 5.478 -1.622 0.00 0.00 0 +ATOM 94 O 1 1 -5.434 6.891 -1.818 0.00 0.00 0 +ATOM 95 H 1 1 -4.945 7.724 -1.438 0.00 0.00 0 +ATOM 96 H 1 1 -4.746 6.307 -1.674 0.00 0.00 0 +ATOM 97 O 1 1 -1.522 1.213 -5.702 0.00 0.00 0 +ATOM 98 H 1 1 -1.335 0.260 -5.414 0.00 0.00 0 +ATOM 99 H 1 1 -1.199 1.351 -6.666 0.00 0.00 0 +ATOM 100 O 1 1 1.006 2.166 -4.972 0.00 0.00 0 +ATOM 101 H 1 1 0.138 1.906 -5.176 0.00 0.00 0 +ATOM 102 H 1 1 0.824 3.082 -5.260 0.00 0.00 0 +ATOM 103 O 1 1 -1.124 1.544 -1.121 0.00 0.00 0 +ATOM 104 H 1 1 -1.872 2.090 -1.481 0.00 0.00 0 +ATOM 105 H 1 1 -0.436 2.113 -1.582 0.00 0.00 0 +ATOM 106 O 1 1 1.191 2.675 -2.305 0.00 0.00 0 +ATOM 107 H 1 1 1.368 2.602 -3.259 0.00 0.00 0 +ATOM 108 H 1 1 1.140 3.627 -2.212 0.00 0.00 0 +ATOM 109 O 1 1 1.224 4.948 -5.415 0.00 0.00 0 +ATOM 110 H 1 1 0.442 5.581 -5.130 0.00 0.00 0 +ATOM 111 H 1 1 1.890 5.489 -4.973 0.00 0.00 0 +ATOM 112 O 1 1 -1.028 6.634 -4.987 0.00 0.00 0 +ATOM 113 H 1 1 -1.129 7.643 -5.368 0.00 0.00 0 +ATOM 114 H 1 1 -2.006 6.277 -5.058 0.00 0.00 0 +ATOM 115 O 1 1 1.121 5.436 -1.432 0.00 0.00 0 +ATOM 116 H 1 1 0.189 5.616 -1.545 0.00 0.00 0 +ATOM 117 H 1 1 1.163 5.277 -0.490 0.00 0.00 0 +ATOM 118 O 1 1 -1.239 6.497 -2.006 0.00 0.00 0 +ATOM 119 H 1 1 -0.975 7.441 -1.803 0.00 0.00 0 +ATOM 120 H 1 1 -1.390 6.714 -2.907 0.00 0.00 0 +ATOM 121 O 1 1 3.502 1.293 -5.320 0.00 0.00 0 +ATOM 122 H 1 1 3.548 0.319 -4.967 0.00 0.00 0 +ATOM 123 H 1 1 2.524 1.336 -5.120 0.00 0.00 0 +ATOM 124 O 1 1 5.784 2.893 -4.464 0.00 0.00 0 +ATOM 125 H 1 1 6.533 2.295 -4.767 0.00 0.00 0 +ATOM 126 H 1 1 5.140 2.201 -4.776 0.00 0.00 0 +ATOM 127 O 1 1 3.641 1.214 -1.119 0.00 0.00 0 +ATOM 128 H 1 1 2.880 1.856 -1.405 0.00 0.00 0 +ATOM 129 H 1 1 4.525 1.656 -1.508 0.00 0.00 0 +ATOM 130 O 1 1 5.770 2.872 -2.001 0.00 0.00 0 +ATOM 131 H 1 1 5.772 2.942 -3.007 0.00 0.00 0 +ATOM 132 H 1 1 5.867 3.738 -1.601 0.00 0.00 0 +ATOM 133 O 1 1 5.989 5.422 -5.601 0.00 0.00 0 +ATOM 134 H 1 1 6.671 5.894 -5.116 0.00 0.00 0 +ATOM 135 H 1 1 5.793 4.638 -5.094 0.00 0.00 0 +ATOM 136 O 1 1 3.415 6.422 -4.858 0.00 0.00 0 +ATOM 137 H 1 1 3.524 7.246 -5.455 0.00 0.00 0 +ATOM 138 H 1 1 4.251 6.236 -5.182 0.00 0.00 0 +ATOM 139 O 1 1 5.686 5.883 -0.953 0.00 0.00 0 +ATOM 140 H 1 1 6.500 6.383 -1.248 0.00 0.00 0 +ATOM 141 H 1 1 4.899 6.361 -1.523 0.00 0.00 0 +ATOM 142 O 1 1 3.571 7.023 -2.111 0.00 0.00 0 +ATOM 143 H 1 1 2.785 6.384 -1.939 0.00 0.00 0 +ATOM 144 H 1 1 3.601 7.033 -3.039 0.00 0.00 0 +ATOM 145 O 1 1 -5.882 -6.624 0.782 0.00 0.00 0 +ATOM 146 H 1 1 -6.700 -6.223 1.316 0.00 0.00 0 +ATOM 147 H 1 1 -5.772 -7.578 1.157 0.00 0.00 0 +ATOM 148 O 1 1 -3.690 -5.159 1.799 0.00 0.00 0 +ATOM 149 H 1 1 -4.449 -5.754 1.443 0.00 0.00 0 +ATOM 150 H 1 1 -3.057 -5.923 1.960 0.00 0.00 0 +ATOM 151 O 1 1 -5.681 -6.462 5.675 0.00 0.00 0 +ATOM 152 H 1 1 -5.622 -6.792 6.615 0.00 0.00 0 +ATOM 153 H 1 1 -6.575 -6.311 5.618 0.00 0.00 0 +ATOM 154 O 1 1 -3.775 -4.815 4.621 0.00 0.00 0 +ATOM 155 H 1 1 -3.956 -4.673 3.687 0.00 0.00 0 +ATOM 156 H 1 1 -4.611 -5.289 4.946 0.00 0.00 0 +ATOM 157 O 1 1 -3.413 -2.674 1.267 0.00 0.00 0 +ATOM 158 H 1 1 -3.413 -3.691 1.597 0.00 0.00 0 +ATOM 159 H 1 1 -2.493 -2.590 1.637 0.00 0.00 0 +ATOM 160 O 1 1 -5.717 -1.486 1.941 0.00 0.00 0 +ATOM 161 H 1 1 -4.823 -1.866 1.621 0.00 0.00 0 +ATOM 162 H 1 1 -5.543 -0.523 1.773 0.00 0.00 0 +ATOM 163 O 1 1 -3.476 -2.361 5.359 0.00 0.00 0 +ATOM 164 H 1 1 -3.491 -3.249 5.008 0.00 0.00 0 +ATOM 165 H 1 1 -2.576 -2.088 5.117 0.00 0.00 0 +ATOM 166 O 1 1 -5.776 -1.049 4.469 0.00 0.00 0 +ATOM 167 H 1 1 -5.748 -1.364 3.572 0.00 0.00 0 +ATOM 168 H 1 1 -4.958 -1.504 4.912 0.00 0.00 0 +ATOM 169 O 1 1 -1.819 -6.994 1.930 0.00 0.00 0 +ATOM 170 H 1 1 -1.040 -6.491 2.182 0.00 0.00 0 +ATOM 171 H 1 1 -1.390 -7.858 1.876 0.00 0.00 0 +ATOM 172 O 1 1 1.093 -5.507 2.323 0.00 0.00 0 +ATOM 173 H 1 1 1.252 -5.488 3.351 0.00 0.00 0 +ATOM 174 H 1 1 1.926 -6.007 2.084 0.00 0.00 0 +ATOM 175 O 1 1 -1.460 -6.390 5.324 0.00 0.00 0 +ATOM 176 H 1 1 -2.202 -5.914 4.981 0.00 0.00 0 +ATOM 177 H 1 1 -1.275 -7.157 4.761 0.00 0.00 0 +ATOM 178 O 1 1 0.956 -5.260 4.806 0.00 0.00 0 +ATOM 179 H 1 1 0.065 -5.523 5.070 0.00 0.00 0 +ATOM 180 H 1 1 0.914 -4.244 4.935 0.00 0.00 0 +ATOM 181 O 1 1 1.069 -2.879 1.336 0.00 0.00 0 +ATOM 182 H 1 1 1.005 -2.839 0.432 0.00 0.00 0 +ATOM 183 H 1 1 0.952 -3.835 1.628 0.00 0.00 0 +ATOM 184 O 1 1 -1.176 -1.703 2.274 0.00 0.00 0 +ATOM 185 H 1 1 -0.309 -1.866 2.134 0.00 0.00 0 +ATOM 186 H 1 1 -1.431 -0.672 2.046 0.00 0.00 0 +ATOM 187 O 1 1 0.972 -2.565 5.731 0.00 0.00 0 +ATOM 188 H 1 1 0.124 -1.985 5.431 0.00 0.00 0 +ATOM 189 H 1 1 1.666 -2.169 5.327 0.00 0.00 0 +ATOM 190 O 1 1 -0.739 -1.154 4.840 0.00 0.00 0 +ATOM 191 H 1 1 -1.297 -1.283 3.973 0.00 0.00 0 +ATOM 192 H 1 1 -1.009 -0.342 5.063 0.00 0.00 0 +ATOM 193 O 1 1 3.378 -6.675 1.210 0.00 0.00 0 +ATOM 194 H 1 1 4.184 -6.081 1.400 0.00 0.00 0 +ATOM 195 H 1 1 3.540 -7.471 1.692 0.00 0.00 0 +ATOM 196 O 1 1 5.557 -5.482 1.995 0.00 0.00 0 +ATOM 197 H 1 1 5.766 -5.497 2.950 0.00 0.00 0 +ATOM 198 H 1 1 5.667 -4.552 1.911 0.00 0.00 0 +ATOM 199 O 1 1 3.353 -6.118 5.534 0.00 0.00 0 +ATOM 200 H 1 1 2.577 -5.696 4.922 0.00 0.00 0 +ATOM 201 H 1 1 3.541 -6.979 5.141 0.00 0.00 0 +ATOM 202 O 1 1 5.638 -5.020 4.626 0.00 0.00 0 +ATOM 203 H 1 1 4.701 -5.217 4.776 0.00 0.00 0 +ATOM 204 H 1 1 5.617 -4.229 5.145 0.00 0.00 0 +ATOM 205 O 1 1 5.584 -2.941 1.276 0.00 0.00 0 +ATOM 206 H 1 1 6.180 -2.330 1.703 0.00 0.00 0 +ATOM 207 H 1 1 4.801 -2.409 1.631 0.00 0.00 0 +ATOM 208 O 1 1 3.429 -1.856 2.118 0.00 0.00 0 +ATOM 209 H 1 1 2.414 -2.040 1.866 0.00 0.00 0 +ATOM 210 H 1 1 3.171 -1.684 3.049 0.00 0.00 0 +ATOM 211 O 1 1 5.521 -2.151 5.727 0.00 0.00 0 +ATOM 212 H 1 1 5.475 -2.300 6.673 0.00 0.00 0 +ATOM 213 H 1 1 6.376 -1.676 5.612 0.00 0.00 0 +ATOM 214 O 1 1 2.963 -1.044 4.736 0.00 0.00 0 +ATOM 215 H 1 1 3.932 -1.400 4.995 0.00 0.00 0 +ATOM 216 H 1 1 3.104 -0.238 5.234 0.00 0.00 0 +ATOM 217 O 1 1 -5.611 1.086 1.244 0.00 0.00 0 +ATOM 218 H 1 1 -5.520 1.072 0.208 0.00 0.00 0 +ATOM 219 H 1 1 -6.448 1.546 1.402 0.00 0.00 0 +ATOM 220 O 1 1 -3.295 2.379 2.100 0.00 0.00 0 +ATOM 221 H 1 1 -3.950 1.812 1.585 0.00 0.00 0 +ATOM 222 H 1 1 -2.646 1.656 1.977 0.00 0.00 0 +ATOM 223 O 1 1 -5.718 1.482 5.349 0.00 0.00 0 +ATOM 224 H 1 1 -5.763 0.607 4.937 0.00 0.00 0 +ATOM 225 H 1 1 -6.573 1.684 5.182 0.00 0.00 0 +ATOM 226 O 1 1 -3.183 2.571 4.842 0.00 0.00 0 +ATOM 227 H 1 1 -3.287 2.636 3.839 0.00 0.00 0 +ATOM 228 H 1 1 -3.940 2.094 4.970 0.00 0.00 0 +ATOM 229 O 1 1 -3.497 5.002 1.274 0.00 0.00 0 +ATOM 230 H 1 1 -3.426 4.998 0.278 0.00 0.00 0 +ATOM 231 H 1 1 -3.331 4.021 1.549 0.00 0.00 0 +ATOM 232 O 1 1 -5.704 6.578 1.938 0.00 0.00 0 +ATOM 233 H 1 1 -4.886 5.984 1.744 0.00 0.00 0 +ATOM 234 H 1 1 -5.671 6.506 2.922 0.00 0.00 0 +ATOM 235 O 1 1 -3.305 5.275 5.569 0.00 0.00 0 +ATOM 236 H 1 1 -3.552 5.294 6.417 0.00 0.00 0 +ATOM 237 H 1 1 -3.342 4.189 5.395 0.00 0.00 0 +ATOM 238 O 1 1 -5.462 6.570 4.549 0.00 0.00 0 +ATOM 239 H 1 1 -5.193 7.388 4.888 0.00 0.00 0 +ATOM 240 H 1 1 -4.659 6.241 4.938 0.00 0.00 0 +ATOM 241 O 1 1 -1.223 0.775 1.382 0.00 0.00 0 +ATOM 242 H 1 1 -1.111 1.012 0.306 0.00 0.00 0 +ATOM 243 H 1 1 -0.511 1.343 1.617 0.00 0.00 0 +ATOM 244 O 1 1 1.010 2.148 2.051 0.00 0.00 0 +ATOM 245 H 1 1 1.141 2.466 2.971 0.00 0.00 0 +ATOM 246 H 1 1 1.809 1.723 1.913 0.00 0.00 0 +ATOM 247 O 1 1 -0.753 1.395 5.645 0.00 0.00 0 +ATOM 248 H 1 1 -1.462 2.033 5.244 0.00 0.00 0 +ATOM 249 H 1 1 -0.009 1.593 5.051 0.00 0.00 0 +ATOM 250 O 1 1 1.569 2.898 4.408 0.00 0.00 0 +ATOM 251 H 1 1 1.409 3.655 5.024 0.00 0.00 0 +ATOM 252 H 1 1 2.352 2.466 5.008 0.00 0.00 0 +ATOM 253 O 1 1 1.183 4.890 1.083 0.00 0.00 0 +ATOM 254 H 1 1 1.173 4.013 1.464 0.00 0.00 0 +ATOM 255 H 1 1 0.334 5.178 1.455 0.00 0.00 0 +ATOM 256 O 1 1 -0.993 6.090 2.157 0.00 0.00 0 +ATOM 257 H 1 1 -1.875 5.715 2.020 0.00 0.00 0 +ATOM 258 H 1 1 -1.161 6.111 3.172 0.00 0.00 0 +ATOM 259 O 1 1 1.554 5.192 5.787 0.00 0.00 0 +ATOM 260 H 1 1 1.241 5.080 6.800 0.00 0.00 0 +ATOM 261 H 1 1 2.229 5.772 5.605 0.00 0.00 0 +ATOM 262 O 1 1 -0.971 6.474 4.736 0.00 0.00 0 +ATOM 263 H 1 1 -1.922 6.173 4.946 0.00 0.00 0 +ATOM 264 H 1 1 -0.506 5.870 5.289 0.00 0.00 0 +ATOM 265 O 1 1 3.339 0.846 1.329 0.00 0.00 0 +ATOM 266 H 1 1 3.427 0.915 0.318 0.00 0.00 0 +ATOM 267 H 1 1 3.512 -0.030 1.522 0.00 0.00 0 +ATOM 268 O 1 1 5.586 2.551 1.793 0.00 0.00 0 +ATOM 269 H 1 1 4.677 2.201 1.579 0.00 0.00 0 +ATOM 270 H 1 1 5.460 3.560 1.699 0.00 0.00 0 +ATOM 271 O 1 1 3.279 1.735 5.814 0.00 0.00 0 +ATOM 272 H 1 1 3.399 1.739 6.865 0.00 0.00 0 +ATOM 273 H 1 1 4.156 2.071 5.621 0.00 0.00 0 +ATOM 274 O 1 1 5.552 2.579 4.532 0.00 0.00 0 +ATOM 275 H 1 1 5.578 2.668 3.520 0.00 0.00 0 +ATOM 276 H 1 1 5.490 3.545 4.703 0.00 0.00 0 +ATOM 277 O 1 1 5.448 5.236 1.383 0.00 0.00 0 +ATOM 278 H 1 1 5.408 5.378 0.350 0.00 0.00 0 +ATOM 279 H 1 1 6.296 5.676 1.527 0.00 0.00 0 +ATOM 280 O 1 1 3.337 6.523 2.389 0.00 0.00 0 +ATOM 281 H 1 1 2.616 6.037 2.020 0.00 0.00 0 +ATOM 282 H 1 1 3.913 5.675 1.887 0.00 0.00 0 +ATOM 283 O 1 1 5.974 4.932 5.459 0.00 0.00 0 +ATOM 284 H 1 1 5.999 5.168 6.468 0.00 0.00 0 +ATOM 285 H 1 1 6.753 5.389 5.182 0.00 0.00 0 +ATOM 286 O 1 1 3.622 6.960 5.003 0.00 0.00 0 +ATOM 287 H 1 1 3.618 6.752 4.023 0.00 0.00 0 +ATOM 288 H 1 1 4.354 6.337 5.019 0.00 0.00 0 +END +TITLE Step: 130 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.574 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.526 -6.254 -5.147 0.00 0.00 0 +ATOM 2 H 1 1 -4.809 -5.708 -4.718 0.00 0.00 0 +ATOM 3 H 1 1 -6.274 -5.792 -4.813 0.00 0.00 0 +ATOM 4 O 1 1 -3.340 -4.867 -4.549 0.00 0.00 0 +ATOM 5 H 1 1 -3.077 -5.058 -3.660 0.00 0.00 0 +ATOM 6 H 1 1 -3.270 -3.873 -4.743 0.00 0.00 0 +ATOM 7 O 1 1 -5.407 -5.931 -1.622 0.00 0.00 0 +ATOM 8 H 1 1 -6.325 -5.681 -1.715 0.00 0.00 0 +ATOM 9 H 1 1 -5.492 -6.267 -0.576 0.00 0.00 0 +ATOM 10 O 1 1 -2.820 -5.149 -1.997 0.00 0.00 0 +ATOM 11 H 1 1 -3.780 -5.258 -2.119 0.00 0.00 0 +ATOM 12 H 1 1 -2.913 -4.171 -1.717 0.00 0.00 0 +ATOM 13 O 1 1 -3.254 -2.488 -5.489 0.00 0.00 0 +ATOM 14 H 1 1 -2.494 -1.843 -5.381 0.00 0.00 0 +ATOM 15 H 1 1 -3.301 -2.442 -6.437 0.00 0.00 0 +ATOM 16 O 1 1 -5.812 -1.862 -4.571 0.00 0.00 0 +ATOM 17 H 1 1 -4.908 -2.124 -4.914 0.00 0.00 0 +ATOM 18 H 1 1 -5.588 -1.644 -3.755 0.00 0.00 0 +ATOM 19 O 1 1 -3.086 -2.675 -1.409 0.00 0.00 0 +ATOM 20 H 1 1 -2.349 -2.019 -1.599 0.00 0.00 0 +ATOM 21 H 1 1 -3.101 -2.668 -0.447 0.00 0.00 0 +ATOM 22 O 1 1 -5.454 -1.453 -2.112 0.00 0.00 0 +ATOM 23 H 1 1 -4.615 -1.908 -1.802 0.00 0.00 0 +ATOM 24 H 1 1 -6.101 -1.837 -1.517 0.00 0.00 0 +ATOM 25 O 1 1 -1.369 -6.343 -5.510 0.00 0.00 0 +ATOM 26 H 1 1 -2.169 -5.786 -5.251 0.00 0.00 0 +ATOM 27 H 1 1 -1.557 -6.355 -6.414 0.00 0.00 0 +ATOM 28 O 1 1 1.086 -5.375 -4.890 0.00 0.00 0 +ATOM 29 H 1 1 0.214 -5.767 -5.035 0.00 0.00 0 +ATOM 30 H 1 1 0.952 -5.170 -3.904 0.00 0.00 0 +ATOM 31 O 1 1 -0.890 -6.746 -1.145 0.00 0.00 0 +ATOM 32 H 1 1 -1.558 -6.127 -1.586 0.00 0.00 0 +ATOM 33 H 1 1 -1.235 -6.609 -0.161 0.00 0.00 0 +ATOM 34 O 1 1 0.795 -5.199 -2.367 0.00 0.00 0 +ATOM 35 H 1 1 0.095 -5.650 -1.750 0.00 0.00 0 +ATOM 36 H 1 1 1.634 -5.671 -1.973 0.00 0.00 0 +ATOM 37 O 1 1 1.449 -2.489 -5.466 0.00 0.00 0 +ATOM 38 H 1 1 1.269 -3.454 -5.211 0.00 0.00 0 +ATOM 39 H 1 1 1.489 -2.733 -6.403 0.00 0.00 0 +ATOM 40 O 1 1 -0.937 -1.315 -4.832 0.00 0.00 0 +ATOM 41 H 1 1 -0.007 -1.646 -4.905 0.00 0.00 0 +ATOM 42 H 1 1 -0.897 -1.266 -3.833 0.00 0.00 0 +ATOM 43 O 1 1 1.020 -2.793 -1.265 0.00 0.00 0 +ATOM 44 H 1 1 0.906 -3.639 -1.759 0.00 0.00 0 +ATOM 45 H 1 1 1.959 -2.613 -1.396 0.00 0.00 0 +ATOM 46 O 1 1 -1.003 -1.084 -2.140 0.00 0.00 0 +ATOM 47 H 1 1 -0.330 -1.643 -1.616 0.00 0.00 0 +ATOM 48 H 1 1 -1.060 -0.266 -1.642 0.00 0.00 0 +ATOM 49 O 1 1 3.268 -6.760 -5.589 0.00 0.00 0 +ATOM 50 H 1 1 2.390 -6.401 -5.365 0.00 0.00 0 +ATOM 51 H 1 1 3.217 -6.490 -6.599 0.00 0.00 0 +ATOM 52 O 1 1 5.492 -5.502 -4.727 0.00 0.00 0 +ATOM 53 H 1 1 4.835 -6.039 -5.109 0.00 0.00 0 +ATOM 54 H 1 1 5.240 -4.618 -5.077 0.00 0.00 0 +ATOM 55 O 1 1 3.162 -6.268 -1.360 0.00 0.00 0 +ATOM 56 H 1 1 3.415 -7.169 -1.711 0.00 0.00 0 +ATOM 57 H 1 1 3.128 -6.501 -0.377 0.00 0.00 0 +ATOM 58 O 1 1 5.561 -5.330 -2.160 0.00 0.00 0 +ATOM 59 H 1 1 5.445 -5.384 -3.124 0.00 0.00 0 +ATOM 60 H 1 1 4.690 -5.544 -1.809 0.00 0.00 0 +ATOM 61 O 1 1 5.574 -2.830 -5.435 0.00 0.00 0 +ATOM 62 H 1 1 6.442 -2.402 -4.957 0.00 0.00 0 +ATOM 63 H 1 1 4.850 -2.227 -5.039 0.00 0.00 0 +ATOM 64 O 1 1 3.795 -1.246 -4.580 0.00 0.00 0 +ATOM 65 H 1 1 2.849 -1.585 -4.817 0.00 0.00 0 +ATOM 66 H 1 1 3.498 -1.464 -3.633 0.00 0.00 0 +ATOM 67 O 1 1 5.738 -2.663 -1.281 0.00 0.00 0 +ATOM 68 H 1 1 5.708 -3.531 -1.816 0.00 0.00 0 +ATOM 69 H 1 1 5.782 -2.993 -0.319 0.00 0.00 0 +ATOM 70 O 1 1 3.385 -1.439 -1.862 0.00 0.00 0 +ATOM 71 H 1 1 4.275 -1.730 -1.865 0.00 0.00 0 +ATOM 72 H 1 1 3.699 -0.855 -1.161 0.00 0.00 0 +ATOM 73 O 1 1 -5.886 1.337 -5.650 0.00 0.00 0 +ATOM 74 H 1 1 -5.638 0.445 -5.585 0.00 0.00 0 +ATOM 75 H 1 1 -5.793 1.377 -6.620 0.00 0.00 0 +ATOM 76 O 1 1 -3.719 2.668 -4.681 0.00 0.00 0 +ATOM 77 H 1 1 -4.464 2.151 -4.944 0.00 0.00 0 +ATOM 78 H 1 1 -2.916 2.225 -5.165 0.00 0.00 0 +ATOM 79 O 1 1 -5.595 1.301 -1.468 0.00 0.00 0 +ATOM 80 H 1 1 -5.701 0.409 -1.856 0.00 0.00 0 +ATOM 81 H 1 1 -6.499 1.714 -1.576 0.00 0.00 0 +ATOM 82 O 1 1 -3.344 2.556 -2.172 0.00 0.00 0 +ATOM 83 H 1 1 -3.692 2.635 -3.054 0.00 0.00 0 +ATOM 84 H 1 1 -4.155 2.073 -1.794 0.00 0.00 0 +ATOM 85 O 1 1 -3.440 5.359 -5.264 0.00 0.00 0 +ATOM 86 H 1 1 -3.563 4.544 -4.784 0.00 0.00 0 +ATOM 87 H 1 1 -4.224 5.671 -4.956 0.00 0.00 0 +ATOM 88 O 1 1 -5.738 6.932 -4.437 0.00 0.00 0 +ATOM 89 H 1 1 -5.571 7.835 -4.653 0.00 0.00 0 +ATOM 90 H 1 1 -5.685 6.872 -3.493 0.00 0.00 0 +ATOM 91 O 1 1 -3.368 5.054 -1.369 0.00 0.00 0 +ATOM 92 H 1 1 -3.367 4.245 -1.952 0.00 0.00 0 +ATOM 93 H 1 1 -2.513 5.414 -1.599 0.00 0.00 0 +ATOM 94 O 1 1 -5.429 6.906 -1.808 0.00 0.00 0 +ATOM 95 H 1 1 -5.011 7.639 -1.449 0.00 0.00 0 +ATOM 96 H 1 1 -4.682 6.262 -1.627 0.00 0.00 0 +ATOM 97 O 1 1 -1.546 1.220 -5.635 0.00 0.00 0 +ATOM 98 H 1 1 -1.297 0.257 -5.384 0.00 0.00 0 +ATOM 99 H 1 1 -1.208 1.289 -6.639 0.00 0.00 0 +ATOM 100 O 1 1 1.008 2.168 -4.945 0.00 0.00 0 +ATOM 101 H 1 1 0.151 1.865 -5.200 0.00 0.00 0 +ATOM 102 H 1 1 0.811 3.062 -5.211 0.00 0.00 0 +ATOM 103 O 1 1 -1.116 1.552 -1.108 0.00 0.00 0 +ATOM 104 H 1 1 -1.865 2.099 -1.426 0.00 0.00 0 +ATOM 105 H 1 1 -0.413 2.021 -1.620 0.00 0.00 0 +ATOM 106 O 1 1 1.206 2.666 -2.275 0.00 0.00 0 +ATOM 107 H 1 1 1.377 2.641 -3.251 0.00 0.00 0 +ATOM 108 H 1 1 1.159 3.710 -2.160 0.00 0.00 0 +ATOM 109 O 1 1 1.205 4.950 -5.340 0.00 0.00 0 +ATOM 110 H 1 1 0.437 5.556 -5.125 0.00 0.00 0 +ATOM 111 H 1 1 1.843 5.551 -4.928 0.00 0.00 0 +ATOM 112 O 1 1 -1.012 6.632 -4.934 0.00 0.00 0 +ATOM 113 H 1 1 -1.102 7.573 -5.328 0.00 0.00 0 +ATOM 114 H 1 1 -1.963 6.358 -5.012 0.00 0.00 0 +ATOM 115 O 1 1 1.110 5.410 -1.441 0.00 0.00 0 +ATOM 116 H 1 1 0.151 5.685 -1.515 0.00 0.00 0 +ATOM 117 H 1 1 1.160 5.205 -0.503 0.00 0.00 0 +ATOM 118 O 1 1 -1.215 6.503 -1.981 0.00 0.00 0 +ATOM 119 H 1 1 -1.049 7.335 -1.718 0.00 0.00 0 +ATOM 120 H 1 1 -1.347 6.713 -2.922 0.00 0.00 0 +ATOM 121 O 1 1 3.496 1.285 -5.269 0.00 0.00 0 +ATOM 122 H 1 1 3.598 0.376 -4.928 0.00 0.00 0 +ATOM 123 H 1 1 2.637 1.365 -5.033 0.00 0.00 0 +ATOM 124 O 1 1 5.789 2.884 -4.429 0.00 0.00 0 +ATOM 125 H 1 1 6.532 2.350 -4.718 0.00 0.00 0 +ATOM 126 H 1 1 5.124 2.258 -4.770 0.00 0.00 0 +ATOM 127 O 1 1 3.639 1.208 -1.119 0.00 0.00 0 +ATOM 128 H 1 1 2.989 1.763 -1.387 0.00 0.00 0 +ATOM 129 H 1 1 4.418 1.608 -1.481 0.00 0.00 0 +ATOM 130 O 1 1 5.750 2.862 -1.983 0.00 0.00 0 +ATOM 131 H 1 1 5.709 2.940 -2.992 0.00 0.00 0 +ATOM 132 H 1 1 5.872 3.795 -1.594 0.00 0.00 0 +ATOM 133 O 1 1 5.995 5.434 -5.537 0.00 0.00 0 +ATOM 134 H 1 1 6.661 5.954 -5.087 0.00 0.00 0 +ATOM 135 H 1 1 5.838 4.536 -5.128 0.00 0.00 0 +ATOM 136 O 1 1 3.414 6.422 -4.833 0.00 0.00 0 +ATOM 137 H 1 1 3.473 7.259 -5.390 0.00 0.00 0 +ATOM 138 H 1 1 4.294 6.240 -5.173 0.00 0.00 0 +ATOM 139 O 1 1 5.699 5.887 -0.948 0.00 0.00 0 +ATOM 140 H 1 1 6.546 6.344 -1.189 0.00 0.00 0 +ATOM 141 H 1 1 4.974 6.375 -1.536 0.00 0.00 0 +ATOM 142 O 1 1 3.570 7.010 -2.066 0.00 0.00 0 +ATOM 143 H 1 1 2.834 6.371 -1.959 0.00 0.00 0 +ATOM 144 H 1 1 3.575 7.014 -3.080 0.00 0.00 0 +ATOM 145 O 1 1 -5.881 -6.631 0.758 0.00 0.00 0 +ATOM 146 H 1 1 -6.714 -6.289 1.281 0.00 0.00 0 +ATOM 147 H 1 1 -5.831 -7.621 1.183 0.00 0.00 0 +ATOM 148 O 1 1 -3.690 -5.161 1.786 0.00 0.00 0 +ATOM 149 H 1 1 -4.433 -5.620 1.385 0.00 0.00 0 +ATOM 150 H 1 1 -3.136 -5.876 1.906 0.00 0.00 0 +ATOM 151 O 1 1 -5.684 -6.488 5.621 0.00 0.00 0 +ATOM 152 H 1 1 -5.675 -6.709 6.586 0.00 0.00 0 +ATOM 153 H 1 1 -6.690 -6.259 5.510 0.00 0.00 0 +ATOM 154 O 1 1 -3.762 -4.805 4.574 0.00 0.00 0 +ATOM 155 H 1 1 -3.935 -4.742 3.656 0.00 0.00 0 +ATOM 156 H 1 1 -4.558 -5.312 4.875 0.00 0.00 0 +ATOM 157 O 1 1 -3.413 -2.693 1.276 0.00 0.00 0 +ATOM 158 H 1 1 -3.407 -3.581 1.540 0.00 0.00 0 +ATOM 159 H 1 1 -2.546 -2.571 1.638 0.00 0.00 0 +ATOM 160 O 1 1 -5.700 -1.470 1.902 0.00 0.00 0 +ATOM 161 H 1 1 -4.836 -1.898 1.609 0.00 0.00 0 +ATOM 162 H 1 1 -5.529 -0.495 1.688 0.00 0.00 0 +ATOM 163 O 1 1 -3.492 -2.359 5.305 0.00 0.00 0 +ATOM 164 H 1 1 -3.432 -3.322 5.025 0.00 0.00 0 +ATOM 165 H 1 1 -2.586 -2.163 5.058 0.00 0.00 0 +ATOM 166 O 1 1 -5.774 -1.055 4.436 0.00 0.00 0 +ATOM 167 H 1 1 -5.780 -1.336 3.536 0.00 0.00 0 +ATOM 168 H 1 1 -5.016 -1.440 4.838 0.00 0.00 0 +ATOM 169 O 1 1 -1.804 -6.978 1.937 0.00 0.00 0 +ATOM 170 H 1 1 -0.995 -6.534 2.145 0.00 0.00 0 +ATOM 171 H 1 1 -1.425 -7.861 1.899 0.00 0.00 0 +ATOM 172 O 1 1 1.091 -5.500 2.284 0.00 0.00 0 +ATOM 173 H 1 1 1.259 -5.489 3.311 0.00 0.00 0 +ATOM 174 H 1 1 1.852 -5.971 2.004 0.00 0.00 0 +ATOM 175 O 1 1 -1.446 -6.379 5.287 0.00 0.00 0 +ATOM 176 H 1 1 -2.257 -5.907 4.943 0.00 0.00 0 +ATOM 177 H 1 1 -1.247 -7.162 4.696 0.00 0.00 0 +ATOM 178 O 1 1 0.970 -5.254 4.780 0.00 0.00 0 +ATOM 179 H 1 1 0.078 -5.596 5.080 0.00 0.00 0 +ATOM 180 H 1 1 0.950 -4.288 4.832 0.00 0.00 0 +ATOM 181 O 1 1 1.075 -2.896 1.326 0.00 0.00 0 +ATOM 182 H 1 1 1.055 -2.808 0.414 0.00 0.00 0 +ATOM 183 H 1 1 0.874 -3.740 1.672 0.00 0.00 0 +ATOM 184 O 1 1 -1.170 -1.698 2.260 0.00 0.00 0 +ATOM 185 H 1 1 -0.229 -1.932 2.040 0.00 0.00 0 +ATOM 186 H 1 1 -1.329 -0.618 1.995 0.00 0.00 0 +ATOM 187 O 1 1 0.954 -2.582 5.667 0.00 0.00 0 +ATOM 188 H 1 1 0.190 -1.934 5.351 0.00 0.00 0 +ATOM 189 H 1 1 1.729 -2.088 5.231 0.00 0.00 0 +ATOM 190 O 1 1 -0.752 -1.156 4.786 0.00 0.00 0 +ATOM 191 H 1 1 -1.178 -1.218 3.957 0.00 0.00 0 +ATOM 192 H 1 1 -0.905 -0.253 5.033 0.00 0.00 0 +ATOM 193 O 1 1 3.385 -6.656 1.218 0.00 0.00 0 +ATOM 194 H 1 1 4.198 -6.106 1.373 0.00 0.00 0 +ATOM 195 H 1 1 3.548 -7.547 1.664 0.00 0.00 0 +ATOM 196 O 1 1 5.561 -5.489 1.982 0.00 0.00 0 +ATOM 197 H 1 1 5.706 -5.484 2.951 0.00 0.00 0 +ATOM 198 H 1 1 5.584 -4.525 1.829 0.00 0.00 0 +ATOM 199 O 1 1 3.358 -6.120 5.483 0.00 0.00 0 +ATOM 200 H 1 1 2.619 -5.785 4.904 0.00 0.00 0 +ATOM 201 H 1 1 3.553 -7.043 5.072 0.00 0.00 0 +ATOM 202 O 1 1 5.617 -5.021 4.586 0.00 0.00 0 +ATOM 203 H 1 1 4.678 -5.247 4.684 0.00 0.00 0 +ATOM 204 H 1 1 5.607 -4.277 5.131 0.00 0.00 0 +ATOM 205 O 1 1 5.588 -2.938 1.275 0.00 0.00 0 +ATOM 206 H 1 1 6.328 -2.412 1.712 0.00 0.00 0 +ATOM 207 H 1 1 4.786 -2.479 1.652 0.00 0.00 0 +ATOM 208 O 1 1 3.414 -1.843 2.091 0.00 0.00 0 +ATOM 209 H 1 1 2.514 -1.970 1.742 0.00 0.00 0 +ATOM 210 H 1 1 3.229 -1.612 3.033 0.00 0.00 0 +ATOM 211 O 1 1 5.518 -2.145 5.677 0.00 0.00 0 +ATOM 212 H 1 1 5.522 -2.328 6.644 0.00 0.00 0 +ATOM 213 H 1 1 6.364 -1.682 5.488 0.00 0.00 0 +ATOM 214 O 1 1 2.960 -1.064 4.721 0.00 0.00 0 +ATOM 215 H 1 1 3.907 -1.270 4.875 0.00 0.00 0 +ATOM 216 H 1 1 3.058 -0.193 5.183 0.00 0.00 0 +ATOM 217 O 1 1 -5.603 1.088 1.231 0.00 0.00 0 +ATOM 218 H 1 1 -5.598 1.083 0.240 0.00 0.00 0 +ATOM 219 H 1 1 -6.441 1.554 1.365 0.00 0.00 0 +ATOM 220 O 1 1 -3.305 2.378 2.077 0.00 0.00 0 +ATOM 221 H 1 1 -3.956 1.812 1.649 0.00 0.00 0 +ATOM 222 H 1 1 -2.650 1.668 1.933 0.00 0.00 0 +ATOM 223 O 1 1 -5.714 1.474 5.303 0.00 0.00 0 +ATOM 224 H 1 1 -5.748 0.537 4.939 0.00 0.00 0 +ATOM 225 H 1 1 -6.642 1.726 4.995 0.00 0.00 0 +ATOM 226 O 1 1 -3.199 2.581 4.791 0.00 0.00 0 +ATOM 227 H 1 1 -3.312 2.604 3.785 0.00 0.00 0 +ATOM 228 H 1 1 -4.107 2.162 5.018 0.00 0.00 0 +ATOM 229 O 1 1 -3.504 4.998 1.285 0.00 0.00 0 +ATOM 230 H 1 1 -3.439 4.992 0.295 0.00 0.00 0 +ATOM 231 H 1 1 -3.356 4.064 1.578 0.00 0.00 0 +ATOM 232 O 1 1 -5.699 6.577 1.923 0.00 0.00 0 +ATOM 233 H 1 1 -4.938 5.974 1.685 0.00 0.00 0 +ATOM 234 H 1 1 -5.722 6.502 2.929 0.00 0.00 0 +ATOM 235 O 1 1 -3.301 5.260 5.525 0.00 0.00 0 +ATOM 236 H 1 1 -3.682 5.317 6.499 0.00 0.00 0 +ATOM 237 H 1 1 -3.322 4.330 5.328 0.00 0.00 0 +ATOM 238 O 1 1 -5.455 6.578 4.510 0.00 0.00 0 +ATOM 239 H 1 1 -5.220 7.441 4.851 0.00 0.00 0 +ATOM 240 H 1 1 -4.750 6.224 5.033 0.00 0.00 0 +ATOM 241 O 1 1 -1.226 0.770 1.363 0.00 0.00 0 +ATOM 242 H 1 1 -1.040 0.973 0.274 0.00 0.00 0 +ATOM 243 H 1 1 -0.597 1.443 1.715 0.00 0.00 0 +ATOM 244 O 1 1 0.992 2.148 2.030 0.00 0.00 0 +ATOM 245 H 1 1 1.136 2.471 2.980 0.00 0.00 0 +ATOM 246 H 1 1 1.846 1.666 1.871 0.00 0.00 0 +ATOM 247 O 1 1 -0.763 1.403 5.574 0.00 0.00 0 +ATOM 248 H 1 1 -1.420 1.996 5.193 0.00 0.00 0 +ATOM 249 H 1 1 0.025 1.529 5.033 0.00 0.00 0 +ATOM 250 O 1 1 1.579 2.897 4.372 0.00 0.00 0 +ATOM 251 H 1 1 1.424 3.626 4.964 0.00 0.00 0 +ATOM 252 H 1 1 2.274 2.401 5.020 0.00 0.00 0 +ATOM 253 O 1 1 1.186 4.897 1.071 0.00 0.00 0 +ATOM 254 H 1 1 1.281 4.033 1.467 0.00 0.00 0 +ATOM 255 H 1 1 0.386 5.206 1.390 0.00 0.00 0 +ATOM 256 O 1 1 -1.004 6.092 2.141 0.00 0.00 0 +ATOM 257 H 1 1 -1.840 5.673 2.028 0.00 0.00 0 +ATOM 258 H 1 1 -1.111 6.046 3.125 0.00 0.00 0 +ATOM 259 O 1 1 1.544 5.187 5.735 0.00 0.00 0 +ATOM 260 H 1 1 1.372 5.109 6.624 0.00 0.00 0 +ATOM 261 H 1 1 2.286 5.884 5.557 0.00 0.00 0 +ATOM 262 O 1 1 -0.990 6.474 4.698 0.00 0.00 0 +ATOM 263 H 1 1 -1.819 6.123 4.883 0.00 0.00 0 +ATOM 264 H 1 1 -0.480 5.832 5.207 0.00 0.00 0 +ATOM 265 O 1 1 3.335 0.867 1.323 0.00 0.00 0 +ATOM 266 H 1 1 3.437 0.954 0.352 0.00 0.00 0 +ATOM 267 H 1 1 3.474 -0.148 1.466 0.00 0.00 0 +ATOM 268 O 1 1 5.583 2.564 1.773 0.00 0.00 0 +ATOM 269 H 1 1 4.750 2.168 1.583 0.00 0.00 0 +ATOM 270 H 1 1 5.466 3.520 1.749 0.00 0.00 0 +ATOM 271 O 1 1 3.281 1.737 5.754 0.00 0.00 0 +ATOM 272 H 1 1 3.357 1.776 6.803 0.00 0.00 0 +ATOM 273 H 1 1 4.195 2.096 5.567 0.00 0.00 0 +ATOM 274 O 1 1 5.558 2.590 4.502 0.00 0.00 0 +ATOM 275 H 1 1 5.529 2.688 3.528 0.00 0.00 0 +ATOM 276 H 1 1 5.449 3.546 4.763 0.00 0.00 0 +ATOM 277 O 1 1 5.424 5.223 1.373 0.00 0.00 0 +ATOM 278 H 1 1 5.445 5.501 0.440 0.00 0.00 0 +ATOM 279 H 1 1 6.307 5.622 1.525 0.00 0.00 0 +ATOM 280 O 1 1 3.337 6.506 2.355 0.00 0.00 0 +ATOM 281 H 1 1 2.538 6.142 1.984 0.00 0.00 0 +ATOM 282 H 1 1 3.984 5.766 1.883 0.00 0.00 0 +ATOM 283 O 1 1 5.976 4.943 5.396 0.00 0.00 0 +ATOM 284 H 1 1 5.924 5.226 6.348 0.00 0.00 0 +ATOM 285 H 1 1 6.729 5.433 5.119 0.00 0.00 0 +ATOM 286 O 1 1 3.617 6.960 4.940 0.00 0.00 0 +ATOM 287 H 1 1 3.628 6.803 3.967 0.00 0.00 0 +ATOM 288 H 1 1 4.303 6.354 4.917 0.00 0.00 0 +END +TITLE Step: 140 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.458 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.512 -6.263 -5.110 0.00 0.00 0 +ATOM 2 H 1 1 -4.830 -5.787 -4.599 0.00 0.00 0 +ATOM 3 H 1 1 -6.302 -5.786 -4.783 0.00 0.00 0 +ATOM 4 O 1 1 -3.331 -4.871 -4.532 0.00 0.00 0 +ATOM 5 H 1 1 -3.059 -5.027 -3.556 0.00 0.00 0 +ATOM 6 H 1 1 -3.237 -3.865 -4.737 0.00 0.00 0 +ATOM 7 O 1 1 -5.393 -5.943 -1.593 0.00 0.00 0 +ATOM 8 H 1 1 -6.508 -5.619 -1.705 0.00 0.00 0 +ATOM 9 H 1 1 -5.517 -6.327 -0.692 0.00 0.00 0 +ATOM 10 O 1 1 -2.829 -5.161 -1.979 0.00 0.00 0 +ATOM 11 H 1 1 -3.803 -5.296 -2.067 0.00 0.00 0 +ATOM 12 H 1 1 -2.857 -4.178 -1.729 0.00 0.00 0 +ATOM 13 O 1 1 -3.265 -2.464 -5.427 0.00 0.00 0 +ATOM 14 H 1 1 -2.476 -1.846 -5.353 0.00 0.00 0 +ATOM 15 H 1 1 -3.314 -2.510 -6.410 0.00 0.00 0 +ATOM 16 O 1 1 -5.811 -1.848 -4.569 0.00 0.00 0 +ATOM 17 H 1 1 -4.837 -2.190 -4.897 0.00 0.00 0 +ATOM 18 H 1 1 -5.564 -1.714 -3.526 0.00 0.00 0 +ATOM 19 O 1 1 -3.099 -2.676 -1.395 0.00 0.00 0 +ATOM 20 H 1 1 -2.437 -2.009 -1.631 0.00 0.00 0 +ATOM 21 H 1 1 -3.168 -2.659 -0.394 0.00 0.00 0 +ATOM 22 O 1 1 -5.456 -1.453 -2.082 0.00 0.00 0 +ATOM 23 H 1 1 -4.594 -1.877 -1.808 0.00 0.00 0 +ATOM 24 H 1 1 -6.108 -1.875 -1.547 0.00 0.00 0 +ATOM 25 O 1 1 -1.375 -6.347 -5.450 0.00 0.00 0 +ATOM 26 H 1 1 -2.168 -5.754 -5.152 0.00 0.00 0 +ATOM 27 H 1 1 -1.583 -6.404 -6.405 0.00 0.00 0 +ATOM 28 O 1 1 1.078 -5.372 -4.851 0.00 0.00 0 +ATOM 29 H 1 1 0.228 -5.723 -5.053 0.00 0.00 0 +ATOM 30 H 1 1 1.043 -5.172 -3.872 0.00 0.00 0 +ATOM 31 O 1 1 -0.903 -6.719 -1.150 0.00 0.00 0 +ATOM 32 H 1 1 -1.578 -6.116 -1.525 0.00 0.00 0 +ATOM 33 H 1 1 -1.153 -6.652 -0.247 0.00 0.00 0 +ATOM 34 O 1 1 0.812 -5.208 -2.332 0.00 0.00 0 +ATOM 35 H 1 1 0.205 -5.668 -1.782 0.00 0.00 0 +ATOM 36 H 1 1 1.583 -5.701 -2.008 0.00 0.00 0 +ATOM 37 O 1 1 1.458 -2.488 -5.394 0.00 0.00 0 +ATOM 38 H 1 1 1.259 -3.394 -5.089 0.00 0.00 0 +ATOM 39 H 1 1 1.439 -2.680 -6.345 0.00 0.00 0 +ATOM 40 O 1 1 -0.946 -1.309 -4.802 0.00 0.00 0 +ATOM 41 H 1 1 -0.080 -1.635 -4.911 0.00 0.00 0 +ATOM 42 H 1 1 -0.846 -1.219 -3.822 0.00 0.00 0 +ATOM 43 O 1 1 1.023 -2.803 -1.269 0.00 0.00 0 +ATOM 44 H 1 1 0.955 -3.638 -1.665 0.00 0.00 0 +ATOM 45 H 1 1 1.966 -2.668 -1.529 0.00 0.00 0 +ATOM 46 O 1 1 -0.994 -1.090 -2.123 0.00 0.00 0 +ATOM 47 H 1 1 -0.236 -1.690 -1.516 0.00 0.00 0 +ATOM 48 H 1 1 -1.007 -0.310 -1.620 0.00 0.00 0 +ATOM 49 O 1 1 3.271 -6.746 -5.543 0.00 0.00 0 +ATOM 50 H 1 1 2.333 -6.422 -5.283 0.00 0.00 0 +ATOM 51 H 1 1 3.234 -6.498 -6.480 0.00 0.00 0 +ATOM 52 O 1 1 5.505 -5.478 -4.681 0.00 0.00 0 +ATOM 53 H 1 1 4.698 -6.114 -5.121 0.00 0.00 0 +ATOM 54 H 1 1 5.249 -4.643 -4.998 0.00 0.00 0 +ATOM 55 O 1 1 3.163 -6.276 -1.368 0.00 0.00 0 +ATOM 56 H 1 1 3.363 -7.215 -1.751 0.00 0.00 0 +ATOM 57 H 1 1 3.219 -6.526 -0.433 0.00 0.00 0 +ATOM 58 O 1 1 5.572 -5.341 -2.143 0.00 0.00 0 +ATOM 59 H 1 1 5.445 -5.325 -3.070 0.00 0.00 0 +ATOM 60 H 1 1 4.673 -5.567 -1.723 0.00 0.00 0 +ATOM 61 O 1 1 5.579 -2.831 -5.393 0.00 0.00 0 +ATOM 62 H 1 1 6.339 -2.548 -4.970 0.00 0.00 0 +ATOM 63 H 1 1 4.827 -2.180 -5.059 0.00 0.00 0 +ATOM 64 O 1 1 3.778 -1.252 -4.565 0.00 0.00 0 +ATOM 65 H 1 1 2.996 -1.604 -4.800 0.00 0.00 0 +ATOM 66 H 1 1 3.567 -1.520 -3.646 0.00 0.00 0 +ATOM 67 O 1 1 5.740 -2.667 -1.269 0.00 0.00 0 +ATOM 68 H 1 1 5.739 -3.588 -1.740 0.00 0.00 0 +ATOM 69 H 1 1 5.838 -2.940 -0.328 0.00 0.00 0 +ATOM 70 O 1 1 3.403 -1.435 -1.821 0.00 0.00 0 +ATOM 71 H 1 1 4.225 -1.812 -1.897 0.00 0.00 0 +ATOM 72 H 1 1 3.664 -0.796 -1.112 0.00 0.00 0 +ATOM 73 O 1 1 -5.898 1.347 -5.614 0.00 0.00 0 +ATOM 74 H 1 1 -5.688 0.405 -5.521 0.00 0.00 0 +ATOM 75 H 1 1 -5.744 1.431 -6.581 0.00 0.00 0 +ATOM 76 O 1 1 -3.718 2.672 -4.659 0.00 0.00 0 +ATOM 77 H 1 1 -4.468 2.138 -4.876 0.00 0.00 0 +ATOM 78 H 1 1 -2.991 2.198 -5.086 0.00 0.00 0 +ATOM 79 O 1 1 -5.594 1.313 -1.462 0.00 0.00 0 +ATOM 80 H 1 1 -5.675 0.423 -1.833 0.00 0.00 0 +ATOM 81 H 1 1 -6.507 1.685 -1.476 0.00 0.00 0 +ATOM 82 O 1 1 -3.340 2.552 -2.120 0.00 0.00 0 +ATOM 83 H 1 1 -3.635 2.681 -3.096 0.00 0.00 0 +ATOM 84 H 1 1 -4.127 2.190 -1.671 0.00 0.00 0 +ATOM 85 O 1 1 -3.434 5.363 -5.231 0.00 0.00 0 +ATOM 86 H 1 1 -3.540 4.420 -4.610 0.00 0.00 0 +ATOM 87 H 1 1 -4.246 5.750 -4.853 0.00 0.00 0 +ATOM 88 O 1 1 -5.732 6.918 -4.433 0.00 0.00 0 +ATOM 89 H 1 1 -5.590 7.947 -4.537 0.00 0.00 0 +ATOM 90 H 1 1 -5.683 6.801 -3.466 0.00 0.00 0 +ATOM 91 O 1 1 -3.368 5.060 -1.357 0.00 0.00 0 +ATOM 92 H 1 1 -3.334 4.277 -1.879 0.00 0.00 0 +ATOM 93 H 1 1 -2.525 5.380 -1.588 0.00 0.00 0 +ATOM 94 O 1 1 -5.422 6.908 -1.801 0.00 0.00 0 +ATOM 95 H 1 1 -5.047 7.677 -1.432 0.00 0.00 0 +ATOM 96 H 1 1 -4.647 6.221 -1.580 0.00 0.00 0 +ATOM 97 O 1 1 -1.566 1.225 -5.571 0.00 0.00 0 +ATOM 98 H 1 1 -1.278 0.322 -5.379 0.00 0.00 0 +ATOM 99 H 1 1 -1.239 1.210 -6.545 0.00 0.00 0 +ATOM 100 O 1 1 1.012 2.170 -4.922 0.00 0.00 0 +ATOM 101 H 1 1 0.099 1.771 -5.220 0.00 0.00 0 +ATOM 102 H 1 1 0.837 3.099 -5.163 0.00 0.00 0 +ATOM 103 O 1 1 -1.106 1.561 -1.098 0.00 0.00 0 +ATOM 104 H 1 1 -1.889 2.071 -1.394 0.00 0.00 0 +ATOM 105 H 1 1 -0.386 1.902 -1.645 0.00 0.00 0 +ATOM 106 O 1 1 1.221 2.669 -2.251 0.00 0.00 0 +ATOM 107 H 1 1 1.368 2.649 -3.211 0.00 0.00 0 +ATOM 108 H 1 1 1.180 3.663 -2.108 0.00 0.00 0 +ATOM 109 O 1 1 1.181 4.958 -5.266 0.00 0.00 0 +ATOM 110 H 1 1 0.430 5.502 -5.142 0.00 0.00 0 +ATOM 111 H 1 1 1.866 5.593 -4.897 0.00 0.00 0 +ATOM 112 O 1 1 -1.000 6.634 -4.887 0.00 0.00 0 +ATOM 113 H 1 1 -1.046 7.456 -5.244 0.00 0.00 0 +ATOM 114 H 1 1 -1.893 6.419 -5.004 0.00 0.00 0 +ATOM 115 O 1 1 1.099 5.384 -1.458 0.00 0.00 0 +ATOM 116 H 1 1 0.156 5.768 -1.487 0.00 0.00 0 +ATOM 117 H 1 1 1.169 5.127 -0.456 0.00 0.00 0 +ATOM 118 O 1 1 -1.195 6.494 -1.961 0.00 0.00 0 +ATOM 119 H 1 1 -1.082 7.442 -1.548 0.00 0.00 0 +ATOM 120 H 1 1 -1.272 6.697 -2.926 0.00 0.00 0 +ATOM 121 O 1 1 3.502 1.276 -5.228 0.00 0.00 0 +ATOM 122 H 1 1 3.676 0.402 -4.911 0.00 0.00 0 +ATOM 123 H 1 1 2.569 1.455 -4.913 0.00 0.00 0 +ATOM 124 O 1 1 5.791 2.874 -4.399 0.00 0.00 0 +ATOM 125 H 1 1 6.574 2.386 -4.707 0.00 0.00 0 +ATOM 126 H 1 1 5.079 2.332 -4.766 0.00 0.00 0 +ATOM 127 O 1 1 3.644 1.193 -1.112 0.00 0.00 0 +ATOM 128 H 1 1 2.964 1.775 -1.443 0.00 0.00 0 +ATOM 129 H 1 1 4.355 1.622 -1.495 0.00 0.00 0 +ATOM 130 O 1 1 5.730 2.855 -1.956 0.00 0.00 0 +ATOM 131 H 1 1 5.651 2.982 -2.967 0.00 0.00 0 +ATOM 132 H 1 1 5.852 3.770 -1.660 0.00 0.00 0 +ATOM 133 O 1 1 5.994 5.443 -5.483 0.00 0.00 0 +ATOM 134 H 1 1 6.708 6.025 -5.011 0.00 0.00 0 +ATOM 135 H 1 1 5.921 4.484 -5.144 0.00 0.00 0 +ATOM 136 O 1 1 3.416 6.425 -4.813 0.00 0.00 0 +ATOM 137 H 1 1 3.358 7.290 -5.263 0.00 0.00 0 +ATOM 138 H 1 1 4.364 6.179 -5.151 0.00 0.00 0 +ATOM 139 O 1 1 5.711 5.895 -0.951 0.00 0.00 0 +ATOM 140 H 1 1 6.563 6.306 -1.144 0.00 0.00 0 +ATOM 141 H 1 1 5.107 6.351 -1.482 0.00 0.00 0 +ATOM 142 O 1 1 3.570 6.997 -2.032 0.00 0.00 0 +ATOM 143 H 1 1 2.873 6.366 -1.957 0.00 0.00 0 +ATOM 144 H 1 1 3.542 6.974 -3.076 0.00 0.00 0 +ATOM 145 O 1 1 -5.882 -6.646 0.743 0.00 0.00 0 +ATOM 146 H 1 1 -6.671 -6.376 1.189 0.00 0.00 0 +ATOM 147 H 1 1 -5.895 -7.556 1.171 0.00 0.00 0 +ATOM 148 O 1 1 -3.696 -5.155 1.775 0.00 0.00 0 +ATOM 149 H 1 1 -4.443 -5.495 1.315 0.00 0.00 0 +ATOM 150 H 1 1 -3.100 -5.949 1.857 0.00 0.00 0 +ATOM 151 O 1 1 -5.692 -6.517 5.574 0.00 0.00 0 +ATOM 152 H 1 1 -5.719 -6.578 6.535 0.00 0.00 0 +ATOM 153 H 1 1 -6.680 -6.209 5.400 0.00 0.00 0 +ATOM 154 O 1 1 -3.747 -4.798 4.535 0.00 0.00 0 +ATOM 155 H 1 1 -3.913 -4.816 3.553 0.00 0.00 0 +ATOM 156 H 1 1 -4.498 -5.331 4.821 0.00 0.00 0 +ATOM 157 O 1 1 -3.413 -2.707 1.282 0.00 0.00 0 +ATOM 158 H 1 1 -3.461 -3.632 1.509 0.00 0.00 0 +ATOM 159 H 1 1 -2.539 -2.480 1.673 0.00 0.00 0 +ATOM 160 O 1 1 -5.680 -1.455 1.862 0.00 0.00 0 +ATOM 161 H 1 1 -4.865 -1.927 1.602 0.00 0.00 0 +ATOM 162 H 1 1 -5.540 -0.513 1.591 0.00 0.00 0 +ATOM 163 O 1 1 -3.503 -2.360 5.254 0.00 0.00 0 +ATOM 164 H 1 1 -3.439 -3.394 5.065 0.00 0.00 0 +ATOM 165 H 1 1 -2.597 -2.231 5.019 0.00 0.00 0 +ATOM 166 O 1 1 -5.779 -1.053 4.417 0.00 0.00 0 +ATOM 167 H 1 1 -5.792 -1.337 3.409 0.00 0.00 0 +ATOM 168 H 1 1 -4.995 -1.448 4.769 0.00 0.00 0 +ATOM 169 O 1 1 -1.787 -6.958 1.944 0.00 0.00 0 +ATOM 170 H 1 1 -0.923 -6.549 2.124 0.00 0.00 0 +ATOM 171 H 1 1 -1.465 -7.910 1.916 0.00 0.00 0 +ATOM 172 O 1 1 1.085 -5.494 2.252 0.00 0.00 0 +ATOM 173 H 1 1 1.211 -5.483 3.192 0.00 0.00 0 +ATOM 174 H 1 1 1.843 -5.954 1.880 0.00 0.00 0 +ATOM 175 O 1 1 -1.434 -6.363 5.251 0.00 0.00 0 +ATOM 176 H 1 1 -2.270 -5.934 4.918 0.00 0.00 0 +ATOM 177 H 1 1 -1.255 -7.141 4.693 0.00 0.00 0 +ATOM 178 O 1 1 0.980 -5.249 4.758 0.00 0.00 0 +ATOM 179 H 1 1 0.116 -5.637 5.108 0.00 0.00 0 +ATOM 180 H 1 1 0.932 -4.319 4.800 0.00 0.00 0 +ATOM 181 O 1 1 1.083 -2.901 1.332 0.00 0.00 0 +ATOM 182 H 1 1 1.069 -2.835 0.197 0.00 0.00 0 +ATOM 183 H 1 1 0.784 -3.757 1.688 0.00 0.00 0 +ATOM 184 O 1 1 -1.169 -1.687 2.243 0.00 0.00 0 +ATOM 185 H 1 1 -0.154 -1.989 1.933 0.00 0.00 0 +ATOM 186 H 1 1 -1.160 -0.727 1.934 0.00 0.00 0 +ATOM 187 O 1 1 0.943 -2.602 5.603 0.00 0.00 0 +ATOM 188 H 1 1 0.293 -1.910 5.279 0.00 0.00 0 +ATOM 189 H 1 1 1.767 -2.018 5.162 0.00 0.00 0 +ATOM 190 O 1 1 -0.767 -1.157 4.741 0.00 0.00 0 +ATOM 191 H 1 1 -1.062 -1.173 3.838 0.00 0.00 0 +ATOM 192 H 1 1 -0.822 -0.069 5.050 0.00 0.00 0 +ATOM 193 O 1 1 3.387 -6.637 1.227 0.00 0.00 0 +ATOM 194 H 1 1 4.229 -6.160 1.369 0.00 0.00 0 +ATOM 195 H 1 1 3.564 -7.563 1.616 0.00 0.00 0 +ATOM 196 O 1 1 5.566 -5.501 1.971 0.00 0.00 0 +ATOM 197 H 1 1 5.653 -5.449 2.972 0.00 0.00 0 +ATOM 198 H 1 1 5.497 -4.469 1.727 0.00 0.00 0 +ATOM 199 O 1 1 3.367 -6.125 5.431 0.00 0.00 0 +ATOM 200 H 1 1 2.634 -5.891 4.963 0.00 0.00 0 +ATOM 201 H 1 1 3.522 -7.073 5.065 0.00 0.00 0 +ATOM 202 O 1 1 5.600 -5.028 4.547 0.00 0.00 0 +ATOM 203 H 1 1 4.659 -5.288 4.647 0.00 0.00 0 +ATOM 204 H 1 1 5.606 -4.224 5.165 0.00 0.00 0 +ATOM 205 O 1 1 5.595 -2.936 1.277 0.00 0.00 0 +ATOM 206 H 1 1 6.444 -2.506 1.690 0.00 0.00 0 +ATOM 207 H 1 1 4.759 -2.557 1.664 0.00 0.00 0 +ATOM 208 O 1 1 3.401 -1.828 2.069 0.00 0.00 0 +ATOM 209 H 1 1 2.587 -1.949 1.634 0.00 0.00 0 +ATOM 210 H 1 1 3.258 -1.556 2.995 0.00 0.00 0 +ATOM 211 O 1 1 5.514 -2.138 5.626 0.00 0.00 0 +ATOM 212 H 1 1 5.588 -2.375 6.635 0.00 0.00 0 +ATOM 213 H 1 1 6.319 -1.712 5.371 0.00 0.00 0 +ATOM 214 O 1 1 2.961 -1.079 4.712 0.00 0.00 0 +ATOM 215 H 1 1 3.876 -1.177 4.760 0.00 0.00 0 +ATOM 216 H 1 1 2.973 -0.171 5.105 0.00 0.00 0 +ATOM 217 O 1 1 -5.593 1.088 1.216 0.00 0.00 0 +ATOM 218 H 1 1 -5.674 1.119 0.287 0.00 0.00 0 +ATOM 219 H 1 1 -6.446 1.584 1.363 0.00 0.00 0 +ATOM 220 O 1 1 -3.313 2.375 2.055 0.00 0.00 0 +ATOM 221 H 1 1 -4.032 1.833 1.720 0.00 0.00 0 +ATOM 222 H 1 1 -2.617 1.713 1.885 0.00 0.00 0 +ATOM 223 O 1 1 -5.714 1.461 5.262 0.00 0.00 0 +ATOM 224 H 1 1 -5.736 0.504 4.941 0.00 0.00 0 +ATOM 225 H 1 1 -6.692 1.799 4.825 0.00 0.00 0 +ATOM 226 O 1 1 -3.221 2.590 4.739 0.00 0.00 0 +ATOM 227 H 1 1 -3.326 2.558 3.788 0.00 0.00 0 +ATOM 228 H 1 1 -4.209 2.251 5.061 0.00 0.00 0 +ATOM 229 O 1 1 -3.513 4.994 1.299 0.00 0.00 0 +ATOM 230 H 1 1 -3.453 4.968 0.317 0.00 0.00 0 +ATOM 231 H 1 1 -3.400 4.099 1.575 0.00 0.00 0 +ATOM 232 O 1 1 -5.695 6.573 1.905 0.00 0.00 0 +ATOM 233 H 1 1 -5.009 5.987 1.653 0.00 0.00 0 +ATOM 234 H 1 1 -5.734 6.508 2.912 0.00 0.00 0 +ATOM 235 O 1 1 -3.302 5.252 5.492 0.00 0.00 0 +ATOM 236 H 1 1 -3.722 5.311 6.507 0.00 0.00 0 +ATOM 237 H 1 1 -3.292 4.386 5.261 0.00 0.00 0 +ATOM 238 O 1 1 -5.450 6.584 4.475 0.00 0.00 0 +ATOM 239 H 1 1 -5.288 7.553 4.799 0.00 0.00 0 +ATOM 240 H 1 1 -4.782 6.138 5.116 0.00 0.00 0 +ATOM 241 O 1 1 -1.230 0.765 1.340 0.00 0.00 0 +ATOM 242 H 1 1 -1.019 0.936 0.385 0.00 0.00 0 +ATOM 243 H 1 1 -0.642 1.530 1.788 0.00 0.00 0 +ATOM 244 O 1 1 0.972 2.150 2.009 0.00 0.00 0 +ATOM 245 H 1 1 1.164 2.477 2.976 0.00 0.00 0 +ATOM 246 H 1 1 1.872 1.624 1.831 0.00 0.00 0 +ATOM 247 O 1 1 -0.771 1.408 5.508 0.00 0.00 0 +ATOM 248 H 1 1 -1.416 1.977 5.126 0.00 0.00 0 +ATOM 249 H 1 1 0.063 1.504 5.030 0.00 0.00 0 +ATOM 250 O 1 1 1.588 2.889 4.345 0.00 0.00 0 +ATOM 251 H 1 1 1.455 3.671 4.925 0.00 0.00 0 +ATOM 252 H 1 1 2.174 2.362 4.966 0.00 0.00 0 +ATOM 253 O 1 1 1.199 4.903 1.058 0.00 0.00 0 +ATOM 254 H 1 1 1.368 4.030 1.483 0.00 0.00 0 +ATOM 255 H 1 1 0.313 5.286 1.388 0.00 0.00 0 +ATOM 256 O 1 1 -1.019 6.092 2.128 0.00 0.00 0 +ATOM 257 H 1 1 -1.866 5.624 1.975 0.00 0.00 0 +ATOM 258 H 1 1 -0.987 6.041 3.078 0.00 0.00 0 +ATOM 259 O 1 1 1.537 5.185 5.670 0.00 0.00 0 +ATOM 260 H 1 1 1.515 5.133 6.643 0.00 0.00 0 +ATOM 261 H 1 1 2.264 5.925 5.579 0.00 0.00 0 +ATOM 262 O 1 1 -1.005 6.476 4.663 0.00 0.00 0 +ATOM 263 H 1 1 -1.840 6.034 4.889 0.00 0.00 0 +ATOM 264 H 1 1 -0.419 5.824 5.121 0.00 0.00 0 +ATOM 265 O 1 1 3.328 0.879 1.326 0.00 0.00 0 +ATOM 266 H 1 1 3.445 0.994 0.353 0.00 0.00 0 +ATOM 267 H 1 1 3.434 -0.152 1.400 0.00 0.00 0 +ATOM 268 O 1 1 5.587 2.577 1.760 0.00 0.00 0 +ATOM 269 H 1 1 4.766 2.126 1.579 0.00 0.00 0 +ATOM 270 H 1 1 5.458 3.515 1.755 0.00 0.00 0 +ATOM 271 O 1 1 3.285 1.742 5.705 0.00 0.00 0 +ATOM 272 H 1 1 3.298 1.769 6.665 0.00 0.00 0 +ATOM 273 H 1 1 4.202 2.082 5.472 0.00 0.00 0 +ATOM 274 O 1 1 5.559 2.597 4.474 0.00 0.00 0 +ATOM 275 H 1 1 5.492 2.684 3.547 0.00 0.00 0 +ATOM 276 H 1 1 5.471 3.535 4.831 0.00 0.00 0 +ATOM 277 O 1 1 5.400 5.207 1.374 0.00 0.00 0 +ATOM 278 H 1 1 5.475 5.616 0.444 0.00 0.00 0 +ATOM 279 H 1 1 6.302 5.554 1.541 0.00 0.00 0 +ATOM 280 O 1 1 3.344 6.483 2.319 0.00 0.00 0 +ATOM 281 H 1 1 2.424 6.230 1.937 0.00 0.00 0 +ATOM 282 H 1 1 4.013 5.968 1.941 0.00 0.00 0 +ATOM 283 O 1 1 5.974 4.958 5.342 0.00 0.00 0 +ATOM 284 H 1 1 5.862 5.266 6.224 0.00 0.00 0 +ATOM 285 H 1 1 6.757 5.514 5.031 0.00 0.00 0 +ATOM 286 O 1 1 3.610 6.962 4.878 0.00 0.00 0 +ATOM 287 H 1 1 3.575 6.885 3.887 0.00 0.00 0 +ATOM 288 H 1 1 4.340 6.314 4.896 0.00 0.00 0 +END +TITLE Step: 150 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.354 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.500 -6.274 -5.076 0.00 0.00 0 +ATOM 2 H 1 1 -4.826 -5.845 -4.534 0.00 0.00 0 +ATOM 3 H 1 1 -6.365 -5.789 -4.775 0.00 0.00 0 +ATOM 4 O 1 1 -3.319 -4.876 -4.515 0.00 0.00 0 +ATOM 5 H 1 1 -3.039 -4.946 -3.527 0.00 0.00 0 +ATOM 6 H 1 1 -3.211 -3.907 -4.727 0.00 0.00 0 +ATOM 7 O 1 1 -5.392 -5.949 -1.574 0.00 0.00 0 +ATOM 8 H 1 1 -6.476 -5.632 -1.714 0.00 0.00 0 +ATOM 9 H 1 1 -5.552 -6.367 -0.764 0.00 0.00 0 +ATOM 10 O 1 1 -2.837 -5.169 -1.967 0.00 0.00 0 +ATOM 11 H 1 1 -3.835 -5.358 -1.957 0.00 0.00 0 +ATOM 12 H 1 1 -2.806 -4.206 -1.746 0.00 0.00 0 +ATOM 13 O 1 1 -3.277 -2.437 -5.370 0.00 0.00 0 +ATOM 14 H 1 1 -2.475 -1.900 -5.299 0.00 0.00 0 +ATOM 15 H 1 1 -3.342 -2.565 -6.374 0.00 0.00 0 +ATOM 16 O 1 1 -5.797 -1.835 -4.570 0.00 0.00 0 +ATOM 17 H 1 1 -4.899 -2.187 -4.841 0.00 0.00 0 +ATOM 18 H 1 1 -5.585 -1.752 -3.395 0.00 0.00 0 +ATOM 19 O 1 1 -3.115 -2.682 -1.378 0.00 0.00 0 +ATOM 20 H 1 1 -2.500 -1.985 -1.658 0.00 0.00 0 +ATOM 21 H 1 1 -3.219 -2.636 -0.367 0.00 0.00 0 +ATOM 22 O 1 1 -5.453 -1.452 -2.058 0.00 0.00 0 +ATOM 23 H 1 1 -4.615 -1.843 -1.822 0.00 0.00 0 +ATOM 24 H 1 1 -6.161 -1.947 -1.558 0.00 0.00 0 +ATOM 25 O 1 1 -1.384 -6.351 -5.394 0.00 0.00 0 +ATOM 26 H 1 1 -2.123 -5.770 -5.070 0.00 0.00 0 +ATOM 27 H 1 1 -1.589 -6.433 -6.416 0.00 0.00 0 +ATOM 28 O 1 1 1.076 -5.366 -4.816 0.00 0.00 0 +ATOM 29 H 1 1 0.158 -5.713 -5.068 0.00 0.00 0 +ATOM 30 H 1 1 1.090 -5.210 -3.850 0.00 0.00 0 +ATOM 31 O 1 1 -0.914 -6.695 -1.159 0.00 0.00 0 +ATOM 32 H 1 1 -1.635 -6.093 -1.482 0.00 0.00 0 +ATOM 33 H 1 1 -1.084 -6.686 -0.266 0.00 0.00 0 +ATOM 34 O 1 1 0.836 -5.210 -2.298 0.00 0.00 0 +ATOM 35 H 1 1 0.235 -5.765 -1.789 0.00 0.00 0 +ATOM 36 H 1 1 1.576 -5.737 -2.042 0.00 0.00 0 +ATOM 37 O 1 1 1.469 -2.488 -5.319 0.00 0.00 0 +ATOM 38 H 1 1 1.264 -3.327 -4.995 0.00 0.00 0 +ATOM 39 H 1 1 1.346 -2.607 -6.356 0.00 0.00 0 +ATOM 40 O 1 1 -0.960 -1.299 -4.775 0.00 0.00 0 +ATOM 41 H 1 1 -0.065 -1.671 -4.967 0.00 0.00 0 +ATOM 42 H 1 1 -0.834 -1.164 -3.804 0.00 0.00 0 +ATOM 43 O 1 1 1.030 -2.808 -1.266 0.00 0.00 0 +ATOM 44 H 1 1 0.969 -3.753 -1.647 0.00 0.00 0 +ATOM 45 H 1 1 1.940 -2.678 -1.642 0.00 0.00 0 +ATOM 46 O 1 1 -0.976 -1.112 -2.102 0.00 0.00 0 +ATOM 47 H 1 1 -0.265 -1.637 -1.562 0.00 0.00 0 +ATOM 48 H 1 1 -0.965 -0.251 -1.578 0.00 0.00 0 +ATOM 49 O 1 1 3.272 -6.729 -5.495 0.00 0.00 0 +ATOM 50 H 1 1 2.339 -6.413 -5.224 0.00 0.00 0 +ATOM 51 H 1 1 3.240 -6.476 -6.427 0.00 0.00 0 +ATOM 52 O 1 1 5.509 -5.466 -4.643 0.00 0.00 0 +ATOM 53 H 1 1 4.677 -6.077 -5.065 0.00 0.00 0 +ATOM 54 H 1 1 5.261 -4.562 -4.971 0.00 0.00 0 +ATOM 55 O 1 1 3.163 -6.281 -1.383 0.00 0.00 0 +ATOM 56 H 1 1 3.304 -7.235 -1.753 0.00 0.00 0 +ATOM 57 H 1 1 3.308 -6.540 -0.450 0.00 0.00 0 +ATOM 58 O 1 1 5.587 -5.350 -2.113 0.00 0.00 0 +ATOM 59 H 1 1 5.423 -5.304 -3.144 0.00 0.00 0 +ATOM 60 H 1 1 4.693 -5.593 -1.699 0.00 0.00 0 +ATOM 61 O 1 1 5.568 -2.838 -5.363 0.00 0.00 0 +ATOM 62 H 1 1 6.395 -2.605 -4.913 0.00 0.00 0 +ATOM 63 H 1 1 4.879 -2.144 -5.093 0.00 0.00 0 +ATOM 64 O 1 1 3.766 -1.259 -4.546 0.00 0.00 0 +ATOM 65 H 1 1 2.949 -1.701 -4.901 0.00 0.00 0 +ATOM 66 H 1 1 3.666 -1.506 -3.644 0.00 0.00 0 +ATOM 67 O 1 1 5.743 -2.679 -1.267 0.00 0.00 0 +ATOM 68 H 1 1 5.779 -3.567 -1.604 0.00 0.00 0 +ATOM 69 H 1 1 5.870 -2.874 -0.325 0.00 0.00 0 +ATOM 70 O 1 1 3.413 -1.429 -1.779 0.00 0.00 0 +ATOM 71 H 1 1 4.330 -1.960 -1.910 0.00 0.00 0 +ATOM 72 H 1 1 3.590 -0.735 -1.142 0.00 0.00 0 +ATOM 73 O 1 1 -5.905 1.357 -5.580 0.00 0.00 0 +ATOM 74 H 1 1 -5.763 0.375 -5.453 0.00 0.00 0 +ATOM 75 H 1 1 -5.718 1.489 -6.587 0.00 0.00 0 +ATOM 76 O 1 1 -3.719 2.683 -4.638 0.00 0.00 0 +ATOM 77 H 1 1 -4.527 2.090 -4.852 0.00 0.00 0 +ATOM 78 H 1 1 -3.033 2.146 -5.027 0.00 0.00 0 +ATOM 79 O 1 1 -5.594 1.329 -1.453 0.00 0.00 0 +ATOM 80 H 1 1 -5.654 0.428 -1.821 0.00 0.00 0 +ATOM 81 H 1 1 -6.500 1.661 -1.426 0.00 0.00 0 +ATOM 82 O 1 1 -3.335 2.552 -2.072 0.00 0.00 0 +ATOM 83 H 1 1 -3.546 2.655 -3.095 0.00 0.00 0 +ATOM 84 H 1 1 -4.125 2.266 -1.593 0.00 0.00 0 +ATOM 85 O 1 1 -3.430 5.355 -5.193 0.00 0.00 0 +ATOM 86 H 1 1 -3.456 4.440 -4.620 0.00 0.00 0 +ATOM 87 H 1 1 -4.264 5.868 -4.783 0.00 0.00 0 +ATOM 88 O 1 1 -5.727 6.905 -4.433 0.00 0.00 0 +ATOM 89 H 1 1 -5.631 7.977 -4.452 0.00 0.00 0 +ATOM 90 H 1 1 -5.684 6.789 -3.408 0.00 0.00 0 +ATOM 91 O 1 1 -3.374 5.069 -1.345 0.00 0.00 0 +ATOM 92 H 1 1 -3.292 4.217 -1.813 0.00 0.00 0 +ATOM 93 H 1 1 -2.435 5.411 -1.590 0.00 0.00 0 +ATOM 94 O 1 1 -5.412 6.895 -1.794 0.00 0.00 0 +ATOM 95 H 1 1 -5.064 7.795 -1.410 0.00 0.00 0 +ATOM 96 H 1 1 -4.702 6.249 -1.554 0.00 0.00 0 +ATOM 97 O 1 1 -1.581 1.230 -5.515 0.00 0.00 0 +ATOM 98 H 1 1 -1.270 0.353 -5.347 0.00 0.00 0 +ATOM 99 H 1 1 -1.293 1.163 -6.435 0.00 0.00 0 +ATOM 100 O 1 1 1.009 2.169 -4.907 0.00 0.00 0 +ATOM 101 H 1 1 0.142 1.719 -5.182 0.00 0.00 0 +ATOM 102 H 1 1 0.881 3.143 -5.121 0.00 0.00 0 +ATOM 103 O 1 1 -1.093 1.568 -1.089 0.00 0.00 0 +ATOM 104 H 1 1 -1.919 2.027 -1.398 0.00 0.00 0 +ATOM 105 H 1 1 -0.348 1.808 -1.679 0.00 0.00 0 +ATOM 106 O 1 1 1.235 2.677 -2.227 0.00 0.00 0 +ATOM 107 H 1 1 1.342 2.636 -3.167 0.00 0.00 0 +ATOM 108 H 1 1 1.207 3.571 -2.039 0.00 0.00 0 +ATOM 109 O 1 1 1.161 4.965 -5.194 0.00 0.00 0 +ATOM 110 H 1 1 0.337 5.498 -5.148 0.00 0.00 0 +ATOM 111 H 1 1 1.889 5.582 -4.881 0.00 0.00 0 +ATOM 112 O 1 1 -0.982 6.630 -4.839 0.00 0.00 0 +ATOM 113 H 1 1 -0.987 7.519 -5.222 0.00 0.00 0 +ATOM 114 H 1 1 -1.918 6.419 -5.029 0.00 0.00 0 +ATOM 115 O 1 1 1.088 5.355 -1.477 0.00 0.00 0 +ATOM 116 H 1 1 0.220 5.828 -1.480 0.00 0.00 0 +ATOM 117 H 1 1 1.174 5.080 -0.465 0.00 0.00 0 +ATOM 118 O 1 1 -1.176 6.488 -1.941 0.00 0.00 0 +ATOM 119 H 1 1 -1.107 7.513 -1.429 0.00 0.00 0 +ATOM 120 H 1 1 -1.175 6.687 -2.893 0.00 0.00 0 +ATOM 121 O 1 1 3.509 1.274 -5.191 0.00 0.00 0 +ATOM 122 H 1 1 3.755 0.341 -4.889 0.00 0.00 0 +ATOM 123 H 1 1 2.512 1.537 -4.805 0.00 0.00 0 +ATOM 124 O 1 1 5.790 2.870 -4.376 0.00 0.00 0 +ATOM 125 H 1 1 6.619 2.380 -4.735 0.00 0.00 0 +ATOM 126 H 1 1 5.018 2.388 -4.784 0.00 0.00 0 +ATOM 127 O 1 1 3.644 1.172 -1.101 0.00 0.00 0 +ATOM 128 H 1 1 2.873 1.799 -1.513 0.00 0.00 0 +ATOM 129 H 1 1 4.404 1.713 -1.567 0.00 0.00 0 +ATOM 130 O 1 1 5.708 2.849 -1.925 0.00 0.00 0 +ATOM 131 H 1 1 5.628 3.008 -2.919 0.00 0.00 0 +ATOM 132 H 1 1 5.825 3.737 -1.735 0.00 0.00 0 +ATOM 133 O 1 1 5.990 5.452 -5.436 0.00 0.00 0 +ATOM 134 H 1 1 6.738 6.044 -4.955 0.00 0.00 0 +ATOM 135 H 1 1 6.048 4.516 -5.148 0.00 0.00 0 +ATOM 136 O 1 1 3.425 6.425 -4.800 0.00 0.00 0 +ATOM 137 H 1 1 3.241 7.355 -5.123 0.00 0.00 0 +ATOM 138 H 1 1 4.338 6.128 -5.094 0.00 0.00 0 +ATOM 139 O 1 1 5.731 5.901 -0.952 0.00 0.00 0 +ATOM 140 H 1 1 6.599 6.282 -1.132 0.00 0.00 0 +ATOM 141 H 1 1 5.152 6.399 -1.499 0.00 0.00 0 +ATOM 142 O 1 1 3.570 6.984 -2.013 0.00 0.00 0 +ATOM 143 H 1 1 2.853 6.314 -1.911 0.00 0.00 0 +ATOM 144 H 1 1 3.512 6.916 -2.963 0.00 0.00 0 +ATOM 145 O 1 1 -5.880 -6.667 0.731 0.00 0.00 0 +ATOM 146 H 1 1 -6.698 -6.411 1.134 0.00 0.00 0 +ATOM 147 H 1 1 -5.931 -7.488 1.156 0.00 0.00 0 +ATOM 148 O 1 1 -3.699 -5.148 1.771 0.00 0.00 0 +ATOM 149 H 1 1 -4.497 -5.430 1.225 0.00 0.00 0 +ATOM 150 H 1 1 -3.046 -6.025 1.801 0.00 0.00 0 +ATOM 151 O 1 1 -5.710 -6.546 5.528 0.00 0.00 0 +ATOM 152 H 1 1 -5.740 -6.434 6.516 0.00 0.00 0 +ATOM 153 H 1 1 -6.539 -6.175 5.292 0.00 0.00 0 +ATOM 154 O 1 1 -3.734 -4.794 4.496 0.00 0.00 0 +ATOM 155 H 1 1 -3.871 -4.884 3.479 0.00 0.00 0 +ATOM 156 H 1 1 -4.462 -5.370 4.798 0.00 0.00 0 +ATOM 157 O 1 1 -3.413 -2.711 1.287 0.00 0.00 0 +ATOM 158 H 1 1 -3.520 -3.789 1.516 0.00 0.00 0 +ATOM 159 H 1 1 -2.523 -2.368 1.731 0.00 0.00 0 +ATOM 160 O 1 1 -5.664 -1.444 1.827 0.00 0.00 0 +ATOM 161 H 1 1 -4.859 -1.952 1.579 0.00 0.00 0 +ATOM 162 H 1 1 -5.545 -0.532 1.488 0.00 0.00 0 +ATOM 163 O 1 1 -3.511 -2.366 5.208 0.00 0.00 0 +ATOM 164 H 1 1 -3.506 -3.386 5.113 0.00 0.00 0 +ATOM 165 H 1 1 -2.569 -2.259 4.976 0.00 0.00 0 +ATOM 166 O 1 1 -5.785 -1.050 4.400 0.00 0.00 0 +ATOM 167 H 1 1 -5.789 -1.310 3.372 0.00 0.00 0 +ATOM 168 H 1 1 -4.902 -1.516 4.717 0.00 0.00 0 +ATOM 169 O 1 1 -1.766 -6.942 1.952 0.00 0.00 0 +ATOM 170 H 1 1 -0.869 -6.559 2.108 0.00 0.00 0 +ATOM 171 H 1 1 -1.529 -7.930 1.942 0.00 0.00 0 +ATOM 172 O 1 1 1.073 -5.491 2.215 0.00 0.00 0 +ATOM 173 H 1 1 1.172 -5.481 3.156 0.00 0.00 0 +ATOM 174 H 1 1 1.863 -5.947 1.762 0.00 0.00 0 +ATOM 175 O 1 1 -1.426 -6.343 5.221 0.00 0.00 0 +ATOM 176 H 1 1 -2.246 -5.989 4.902 0.00 0.00 0 +ATOM 177 H 1 1 -1.303 -7.127 4.708 0.00 0.00 0 +ATOM 178 O 1 1 0.990 -5.251 4.739 0.00 0.00 0 +ATOM 179 H 1 1 0.175 -5.616 5.126 0.00 0.00 0 +ATOM 180 H 1 1 0.872 -4.251 4.845 0.00 0.00 0 +ATOM 181 O 1 1 1.088 -2.899 1.331 0.00 0.00 0 +ATOM 182 H 1 1 1.059 -2.923 0.149 0.00 0.00 0 +ATOM 183 H 1 1 0.726 -3.818 1.663 0.00 0.00 0 +ATOM 184 O 1 1 -1.158 -1.678 2.226 0.00 0.00 0 +ATOM 185 H 1 1 -0.236 -2.018 1.876 0.00 0.00 0 +ATOM 186 H 1 1 -0.996 -0.851 1.853 0.00 0.00 0 +ATOM 187 O 1 1 0.948 -2.621 5.536 0.00 0.00 0 +ATOM 188 H 1 1 0.334 -1.920 5.212 0.00 0.00 0 +ATOM 189 H 1 1 1.708 -2.051 5.178 0.00 0.00 0 +ATOM 190 O 1 1 -0.785 -1.138 4.708 0.00 0.00 0 +ATOM 191 H 1 1 -0.970 -1.142 3.656 0.00 0.00 0 +ATOM 192 H 1 1 -0.762 -0.087 5.018 0.00 0.00 0 +ATOM 193 O 1 1 3.387 -6.623 1.237 0.00 0.00 0 +ATOM 194 H 1 1 4.287 -6.210 1.402 0.00 0.00 0 +ATOM 195 H 1 1 3.563 -7.501 1.555 0.00 0.00 0 +ATOM 196 O 1 1 5.573 -5.506 1.961 0.00 0.00 0 +ATOM 197 H 1 1 5.608 -5.381 2.974 0.00 0.00 0 +ATOM 198 H 1 1 5.434 -4.507 1.654 0.00 0.00 0 +ATOM 199 O 1 1 3.387 -6.138 5.384 0.00 0.00 0 +ATOM 200 H 1 1 2.479 -5.928 4.982 0.00 0.00 0 +ATOM 201 H 1 1 3.460 -7.068 5.104 0.00 0.00 0 +ATOM 202 O 1 1 5.587 -5.032 4.513 0.00 0.00 0 +ATOM 203 H 1 1 4.655 -5.330 4.661 0.00 0.00 0 +ATOM 204 H 1 1 5.609 -4.220 5.141 0.00 0.00 0 +ATOM 205 O 1 1 5.610 -2.941 1.282 0.00 0.00 0 +ATOM 206 H 1 1 6.447 -2.583 1.650 0.00 0.00 0 +ATOM 207 H 1 1 4.751 -2.586 1.689 0.00 0.00 0 +ATOM 208 O 1 1 3.396 -1.808 2.050 0.00 0.00 0 +ATOM 209 H 1 1 2.543 -1.981 1.556 0.00 0.00 0 +ATOM 210 H 1 1 3.228 -1.520 2.951 0.00 0.00 0 +ATOM 211 O 1 1 5.504 -2.135 5.582 0.00 0.00 0 +ATOM 212 H 1 1 5.661 -2.401 6.561 0.00 0.00 0 +ATOM 213 H 1 1 6.318 -1.723 5.261 0.00 0.00 0 +ATOM 214 O 1 1 2.955 -1.088 4.707 0.00 0.00 0 +ATOM 215 H 1 1 3.953 -1.143 4.686 0.00 0.00 0 +ATOM 216 H 1 1 2.887 -0.180 5.011 0.00 0.00 0 +ATOM 217 O 1 1 -5.585 1.091 1.203 0.00 0.00 0 +ATOM 218 H 1 1 -5.727 1.166 0.239 0.00 0.00 0 +ATOM 219 H 1 1 -6.414 1.596 1.395 0.00 0.00 0 +ATOM 220 O 1 1 -3.316 2.371 2.038 0.00 0.00 0 +ATOM 221 H 1 1 -4.156 1.845 1.786 0.00 0.00 0 +ATOM 222 H 1 1 -2.572 1.755 1.832 0.00 0.00 0 +ATOM 223 O 1 1 -5.720 1.451 5.220 0.00 0.00 0 +ATOM 224 H 1 1 -5.735 0.504 4.942 0.00 0.00 0 +ATOM 225 H 1 1 -6.581 1.848 4.742 0.00 0.00 0 +ATOM 226 O 1 1 -3.252 2.596 4.699 0.00 0.00 0 +ATOM 227 H 1 1 -3.359 2.508 3.752 0.00 0.00 0 +ATOM 228 H 1 1 -4.163 2.373 5.040 0.00 0.00 0 +ATOM 229 O 1 1 -3.522 4.997 1.315 0.00 0.00 0 +ATOM 230 H 1 1 -3.470 4.925 0.335 0.00 0.00 0 +ATOM 231 H 1 1 -3.448 4.050 1.576 0.00 0.00 0 +ATOM 232 O 1 1 -5.697 6.572 1.886 0.00 0.00 0 +ATOM 233 H 1 1 -4.999 5.948 1.635 0.00 0.00 0 +ATOM 234 H 1 1 -5.696 6.515 2.868 0.00 0.00 0 +ATOM 235 O 1 1 -3.307 5.258 5.476 0.00 0.00 0 +ATOM 236 H 1 1 -3.638 5.265 6.385 0.00 0.00 0 +ATOM 237 H 1 1 -3.257 4.239 5.182 0.00 0.00 0 +ATOM 238 O 1 1 -5.442 6.592 4.452 0.00 0.00 0 +ATOM 239 H 1 1 -5.400 7.585 4.717 0.00 0.00 0 +ATOM 240 H 1 1 -4.831 6.094 5.100 0.00 0.00 0 +ATOM 241 O 1 1 -1.232 0.763 1.329 0.00 0.00 0 +ATOM 242 H 1 1 -1.013 0.937 0.469 0.00 0.00 0 +ATOM 243 H 1 1 -0.707 1.497 1.765 0.00 0.00 0 +ATOM 244 O 1 1 0.959 2.154 1.993 0.00 0.00 0 +ATOM 245 H 1 1 1.201 2.466 2.928 0.00 0.00 0 +ATOM 246 H 1 1 1.805 1.655 1.804 0.00 0.00 0 +ATOM 247 O 1 1 -0.774 1.406 5.447 0.00 0.00 0 +ATOM 248 H 1 1 -1.471 2.016 5.026 0.00 0.00 0 +ATOM 249 H 1 1 0.099 1.548 5.034 0.00 0.00 0 +ATOM 250 O 1 1 1.589 2.881 4.318 0.00 0.00 0 +ATOM 251 H 1 1 1.516 3.745 4.877 0.00 0.00 0 +ATOM 252 H 1 1 2.125 2.340 4.899 0.00 0.00 0 +ATOM 253 O 1 1 1.210 4.909 1.047 0.00 0.00 0 +ATOM 254 H 1 1 1.404 4.050 1.487 0.00 0.00 0 +ATOM 255 H 1 1 0.280 5.331 1.412 0.00 0.00 0 +ATOM 256 O 1 1 -1.035 6.091 2.110 0.00 0.00 0 +ATOM 257 H 1 1 -1.888 5.597 1.910 0.00 0.00 0 +ATOM 258 H 1 1 -0.847 6.085 3.097 0.00 0.00 0 +ATOM 259 O 1 1 1.536 5.188 5.607 0.00 0.00 0 +ATOM 260 H 1 1 1.626 5.128 6.715 0.00 0.00 0 +ATOM 261 H 1 1 2.154 5.879 5.596 0.00 0.00 0 +ATOM 262 O 1 1 -1.016 6.477 4.635 0.00 0.00 0 +ATOM 263 H 1 1 -1.909 5.955 4.933 0.00 0.00 0 +ATOM 264 H 1 1 -0.359 5.879 5.021 0.00 0.00 0 +ATOM 265 O 1 1 3.320 0.881 1.337 0.00 0.00 0 +ATOM 266 H 1 1 3.457 1.029 0.321 0.00 0.00 0 +ATOM 267 H 1 1 3.398 -0.031 1.341 0.00 0.00 0 +ATOM 268 O 1 1 5.597 2.585 1.750 0.00 0.00 0 +ATOM 269 H 1 1 4.733 2.091 1.570 0.00 0.00 0 +ATOM 270 H 1 1 5.407 3.586 1.716 0.00 0.00 0 +ATOM 271 O 1 1 3.291 1.747 5.658 0.00 0.00 0 +ATOM 272 H 1 1 3.272 1.733 6.605 0.00 0.00 0 +ATOM 273 H 1 1 4.164 2.029 5.379 0.00 0.00 0 +ATOM 274 O 1 1 5.557 2.601 4.458 0.00 0.00 0 +ATOM 275 H 1 1 5.464 2.699 3.488 0.00 0.00 0 +ATOM 276 H 1 1 5.553 3.520 4.862 0.00 0.00 0 +ATOM 277 O 1 1 5.382 5.194 1.379 0.00 0.00 0 +ATOM 278 H 1 1 5.475 5.664 0.419 0.00 0.00 0 +ATOM 279 H 1 1 6.278 5.476 1.581 0.00 0.00 0 +ATOM 280 O 1 1 3.339 6.469 2.291 0.00 0.00 0 +ATOM 281 H 1 1 2.421 6.292 1.907 0.00 0.00 0 +ATOM 282 H 1 1 4.115 6.056 1.915 0.00 0.00 0 +ATOM 283 O 1 1 5.970 4.978 5.284 0.00 0.00 0 +ATOM 284 H 1 1 5.831 5.322 6.200 0.00 0.00 0 +ATOM 285 H 1 1 6.741 5.558 4.970 0.00 0.00 0 +ATOM 286 O 1 1 3.607 6.963 4.817 0.00 0.00 0 +ATOM 287 H 1 1 3.487 6.973 3.807 0.00 0.00 0 +ATOM 288 H 1 1 4.355 6.289 4.913 0.00 0.00 0 +END +TITLE Step: 160 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.254 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.497 -6.283 -5.041 0.00 0.00 0 +ATOM 2 H 1 1 -4.793 -5.865 -4.512 0.00 0.00 0 +ATOM 3 H 1 1 -6.366 -5.842 -4.804 0.00 0.00 0 +ATOM 4 O 1 1 -3.304 -4.878 -4.494 0.00 0.00 0 +ATOM 5 H 1 1 -3.036 -4.852 -3.580 0.00 0.00 0 +ATOM 6 H 1 1 -3.204 -3.951 -4.729 0.00 0.00 0 +ATOM 7 O 1 1 -5.401 -5.947 -1.570 0.00 0.00 0 +ATOM 8 H 1 1 -6.269 -5.701 -1.734 0.00 0.00 0 +ATOM 9 H 1 1 -5.615 -6.417 -0.681 0.00 0.00 0 +ATOM 10 O 1 1 -2.847 -5.180 -1.957 0.00 0.00 0 +ATOM 11 H 1 1 -3.820 -5.421 -1.816 0.00 0.00 0 +ATOM 12 H 1 1 -2.795 -4.216 -1.746 0.00 0.00 0 +ATOM 13 O 1 1 -3.293 -2.413 -5.320 0.00 0.00 0 +ATOM 14 H 1 1 -2.441 -1.928 -5.220 0.00 0.00 0 +ATOM 15 H 1 1 -3.359 -2.589 -6.274 0.00 0.00 0 +ATOM 16 O 1 1 -5.778 -1.825 -4.557 0.00 0.00 0 +ATOM 17 H 1 1 -4.973 -2.154 -4.776 0.00 0.00 0 +ATOM 18 H 1 1 -5.666 -1.744 -3.488 0.00 0.00 0 +ATOM 19 O 1 1 -3.134 -2.687 -1.358 0.00 0.00 0 +ATOM 20 H 1 1 -2.533 -1.958 -1.675 0.00 0.00 0 +ATOM 21 H 1 1 -3.240 -2.590 -0.376 0.00 0.00 0 +ATOM 22 O 1 1 -5.454 -1.453 -2.037 0.00 0.00 0 +ATOM 23 H 1 1 -4.604 -1.846 -1.799 0.00 0.00 0 +ATOM 24 H 1 1 -6.176 -1.991 -1.590 0.00 0.00 0 +ATOM 25 O 1 1 -1.391 -6.359 -5.347 0.00 0.00 0 +ATOM 26 H 1 1 -2.092 -5.798 -5.012 0.00 0.00 0 +ATOM 27 H 1 1 -1.570 -6.429 -6.330 0.00 0.00 0 +ATOM 28 O 1 1 1.076 -5.360 -4.788 0.00 0.00 0 +ATOM 29 H 1 1 0.122 -5.688 -5.037 0.00 0.00 0 +ATOM 30 H 1 1 1.077 -5.268 -3.805 0.00 0.00 0 +ATOM 31 O 1 1 -0.922 -6.674 -1.172 0.00 0.00 0 +ATOM 32 H 1 1 -1.717 -6.060 -1.460 0.00 0.00 0 +ATOM 33 H 1 1 -1.055 -6.701 -0.158 0.00 0.00 0 +ATOM 34 O 1 1 0.861 -5.206 -2.264 0.00 0.00 0 +ATOM 35 H 1 1 0.209 -5.890 -1.783 0.00 0.00 0 +ATOM 36 H 1 1 1.660 -5.793 -2.050 0.00 0.00 0 +ATOM 37 O 1 1 1.480 -2.482 -5.250 0.00 0.00 0 +ATOM 38 H 1 1 1.257 -3.365 -4.909 0.00 0.00 0 +ATOM 39 H 1 1 1.245 -2.554 -6.293 0.00 0.00 0 +ATOM 40 O 1 1 -0.972 -1.290 -4.750 0.00 0.00 0 +ATOM 41 H 1 1 -0.057 -1.703 -5.012 0.00 0.00 0 +ATOM 42 H 1 1 -0.853 -1.118 -3.777 0.00 0.00 0 +ATOM 43 O 1 1 1.041 -2.817 -1.263 0.00 0.00 0 +ATOM 44 H 1 1 0.949 -3.834 -1.638 0.00 0.00 0 +ATOM 45 H 1 1 1.878 -2.631 -1.720 0.00 0.00 0 +ATOM 46 O 1 1 -0.957 -1.132 -2.076 0.00 0.00 0 +ATOM 47 H 1 1 -0.323 -1.573 -1.673 0.00 0.00 0 +ATOM 48 H 1 1 -0.937 -0.228 -1.589 0.00 0.00 0 +ATOM 49 O 1 1 3.267 -6.712 -5.440 0.00 0.00 0 +ATOM 50 H 1 1 2.398 -6.367 -5.185 0.00 0.00 0 +ATOM 51 H 1 1 3.261 -6.427 -6.440 0.00 0.00 0 +ATOM 52 O 1 1 5.504 -5.455 -4.613 0.00 0.00 0 +ATOM 53 H 1 1 4.774 -5.945 -4.951 0.00 0.00 0 +ATOM 54 H 1 1 5.291 -4.495 -4.961 0.00 0.00 0 +ATOM 55 O 1 1 3.161 -6.291 -1.401 0.00 0.00 0 +ATOM 56 H 1 1 3.262 -7.222 -1.717 0.00 0.00 0 +ATOM 57 H 1 1 3.369 -6.519 -0.444 0.00 0.00 0 +ATOM 58 O 1 1 5.602 -5.355 -2.079 0.00 0.00 0 +ATOM 59 H 1 1 5.416 -5.326 -3.154 0.00 0.00 0 +ATOM 60 H 1 1 4.742 -5.618 -1.741 0.00 0.00 0 +ATOM 61 O 1 1 5.551 -2.852 -5.336 0.00 0.00 0 +ATOM 62 H 1 1 6.504 -2.569 -4.841 0.00 0.00 0 +ATOM 63 H 1 1 4.965 -2.103 -5.132 0.00 0.00 0 +ATOM 64 O 1 1 3.753 -1.265 -4.530 0.00 0.00 0 +ATOM 65 H 1 1 2.874 -1.790 -5.010 0.00 0.00 0 +ATOM 66 H 1 1 3.738 -1.466 -3.567 0.00 0.00 0 +ATOM 67 O 1 1 5.748 -2.688 -1.267 0.00 0.00 0 +ATOM 68 H 1 1 5.805 -3.602 -1.483 0.00 0.00 0 +ATOM 69 H 1 1 5.859 -2.814 -0.273 0.00 0.00 0 +ATOM 70 O 1 1 3.428 -1.432 -1.744 0.00 0.00 0 +ATOM 71 H 1 1 4.345 -2.007 -1.829 0.00 0.00 0 +ATOM 72 H 1 1 3.538 -0.644 -1.196 0.00 0.00 0 +ATOM 73 O 1 1 -5.907 1.365 -5.544 0.00 0.00 0 +ATOM 74 H 1 1 -5.863 0.415 -5.401 0.00 0.00 0 +ATOM 75 H 1 1 -5.738 1.515 -6.553 0.00 0.00 0 +ATOM 76 O 1 1 -3.726 2.695 -4.616 0.00 0.00 0 +ATOM 77 H 1 1 -4.534 2.115 -4.837 0.00 0.00 0 +ATOM 78 H 1 1 -3.004 2.061 -4.985 0.00 0.00 0 +ATOM 79 O 1 1 -5.597 1.346 -1.441 0.00 0.00 0 +ATOM 80 H 1 1 -5.639 0.433 -1.821 0.00 0.00 0 +ATOM 81 H 1 1 -6.510 1.659 -1.433 0.00 0.00 0 +ATOM 82 O 1 1 -3.329 2.557 -2.029 0.00 0.00 0 +ATOM 83 H 1 1 -3.465 2.573 -3.015 0.00 0.00 0 +ATOM 84 H 1 1 -4.175 2.294 -1.569 0.00 0.00 0 +ATOM 85 O 1 1 -3.434 5.346 -5.146 0.00 0.00 0 +ATOM 86 H 1 1 -3.356 4.556 -4.747 0.00 0.00 0 +ATOM 87 H 1 1 -4.176 5.921 -4.797 0.00 0.00 0 +ATOM 88 O 1 1 -5.719 6.895 -4.423 0.00 0.00 0 +ATOM 89 H 1 1 -5.683 7.881 -4.419 0.00 0.00 0 +ATOM 90 H 1 1 -5.684 6.815 -3.410 0.00 0.00 0 +ATOM 91 O 1 1 -3.375 5.081 -1.337 0.00 0.00 0 +ATOM 92 H 1 1 -3.262 4.134 -1.737 0.00 0.00 0 +ATOM 93 H 1 1 -2.401 5.462 -1.559 0.00 0.00 0 +ATOM 94 O 1 1 -5.400 6.885 -1.786 0.00 0.00 0 +ATOM 95 H 1 1 -5.124 7.792 -1.462 0.00 0.00 0 +ATOM 96 H 1 1 -4.742 6.279 -1.522 0.00 0.00 0 +ATOM 97 O 1 1 -1.597 1.238 -5.459 0.00 0.00 0 +ATOM 98 H 1 1 -1.278 0.312 -5.258 0.00 0.00 0 +ATOM 99 H 1 1 -1.348 1.166 -6.385 0.00 0.00 0 +ATOM 100 O 1 1 1.003 2.170 -4.895 0.00 0.00 0 +ATOM 101 H 1 1 0.228 1.739 -5.116 0.00 0.00 0 +ATOM 102 H 1 1 0.923 3.132 -5.080 0.00 0.00 0 +ATOM 103 O 1 1 -1.082 1.571 -1.081 0.00 0.00 0 +ATOM 104 H 1 1 -1.929 1.974 -1.439 0.00 0.00 0 +ATOM 105 H 1 1 -0.330 1.759 -1.694 0.00 0.00 0 +ATOM 106 O 1 1 1.252 2.675 -2.203 0.00 0.00 0 +ATOM 107 H 1 1 1.301 2.614 -3.174 0.00 0.00 0 +ATOM 108 H 1 1 1.225 3.612 -1.950 0.00 0.00 0 +ATOM 109 O 1 1 1.144 4.972 -5.123 0.00 0.00 0 +ATOM 110 H 1 1 0.241 5.519 -5.110 0.00 0.00 0 +ATOM 111 H 1 1 1.886 5.540 -4.849 0.00 0.00 0 +ATOM 112 O 1 1 -0.965 6.621 -4.793 0.00 0.00 0 +ATOM 113 H 1 1 -0.933 7.610 -5.195 0.00 0.00 0 +ATOM 114 H 1 1 -1.929 6.374 -5.064 0.00 0.00 0 +ATOM 115 O 1 1 1.082 5.324 -1.491 0.00 0.00 0 +ATOM 116 H 1 1 0.289 5.866 -1.493 0.00 0.00 0 +ATOM 117 H 1 1 1.173 5.083 -0.542 0.00 0.00 0 +ATOM 118 O 1 1 -1.160 6.491 -1.914 0.00 0.00 0 +ATOM 119 H 1 1 -1.133 7.430 -1.451 0.00 0.00 0 +ATOM 120 H 1 1 -1.063 6.685 -2.860 0.00 0.00 0 +ATOM 121 O 1 1 3.510 1.275 -5.149 0.00 0.00 0 +ATOM 122 H 1 1 3.775 0.296 -4.877 0.00 0.00 0 +ATOM 123 H 1 1 2.590 1.540 -4.777 0.00 0.00 0 +ATOM 124 O 1 1 5.788 2.866 -4.363 0.00 0.00 0 +ATOM 125 H 1 1 6.580 2.376 -4.774 0.00 0.00 0 +ATOM 126 H 1 1 5.006 2.436 -4.801 0.00 0.00 0 +ATOM 127 O 1 1 3.644 1.164 -1.101 0.00 0.00 0 +ATOM 128 H 1 1 2.877 1.701 -1.507 0.00 0.00 0 +ATOM 129 H 1 1 4.414 1.744 -1.579 0.00 0.00 0 +ATOM 130 O 1 1 5.685 2.839 -1.891 0.00 0.00 0 +ATOM 131 H 1 1 5.631 2.979 -2.886 0.00 0.00 0 +ATOM 132 H 1 1 5.816 3.801 -1.754 0.00 0.00 0 +ATOM 133 O 1 1 5.986 5.463 -5.391 0.00 0.00 0 +ATOM 134 H 1 1 6.723 5.998 -4.954 0.00 0.00 0 +ATOM 135 H 1 1 6.194 4.571 -5.123 0.00 0.00 0 +ATOM 136 O 1 1 3.430 6.425 -4.786 0.00 0.00 0 +ATOM 137 H 1 1 3.192 7.406 -5.000 0.00 0.00 0 +ATOM 138 H 1 1 4.282 6.120 -5.036 0.00 0.00 0 +ATOM 139 O 1 1 5.753 5.906 -0.948 0.00 0.00 0 +ATOM 140 H 1 1 6.652 6.283 -1.142 0.00 0.00 0 +ATOM 141 H 1 1 5.131 6.489 -1.557 0.00 0.00 0 +ATOM 142 O 1 1 3.566 6.972 -1.997 0.00 0.00 0 +ATOM 143 H 1 1 2.837 6.277 -1.833 0.00 0.00 0 +ATOM 144 H 1 1 3.504 6.848 -2.915 0.00 0.00 0 +ATOM 145 O 1 1 -5.875 -6.685 0.719 0.00 0.00 0 +ATOM 146 H 1 1 -6.778 -6.371 1.118 0.00 0.00 0 +ATOM 147 H 1 1 -5.916 -7.550 1.206 0.00 0.00 0 +ATOM 148 O 1 1 -3.701 -5.147 1.767 0.00 0.00 0 +ATOM 149 H 1 1 -4.495 -5.404 1.176 0.00 0.00 0 +ATOM 150 H 1 1 -3.057 -5.997 1.736 0.00 0.00 0 +ATOM 151 O 1 1 -5.723 -6.573 5.487 0.00 0.00 0 +ATOM 152 H 1 1 -5.737 -6.310 6.482 0.00 0.00 0 +ATOM 153 H 1 1 -6.457 -6.107 5.151 0.00 0.00 0 +ATOM 154 O 1 1 -3.723 -4.796 4.452 0.00 0.00 0 +ATOM 155 H 1 1 -3.806 -4.944 3.490 0.00 0.00 0 +ATOM 156 H 1 1 -4.425 -5.407 4.784 0.00 0.00 0 +ATOM 157 O 1 1 -3.411 -2.719 1.294 0.00 0.00 0 +ATOM 158 H 1 1 -3.544 -3.846 1.533 0.00 0.00 0 +ATOM 159 H 1 1 -2.579 -2.304 1.774 0.00 0.00 0 +ATOM 160 O 1 1 -5.651 -1.437 1.796 0.00 0.00 0 +ATOM 161 H 1 1 -4.817 -1.955 1.545 0.00 0.00 0 +ATOM 162 H 1 1 -5.538 -0.533 1.399 0.00 0.00 0 +ATOM 163 O 1 1 -3.513 -2.373 5.167 0.00 0.00 0 +ATOM 164 H 1 1 -3.602 -3.339 5.120 0.00 0.00 0 +ATOM 165 H 1 1 -2.560 -2.244 4.941 0.00 0.00 0 +ATOM 166 O 1 1 -5.785 -1.050 4.383 0.00 0.00 0 +ATOM 167 H 1 1 -5.780 -1.249 3.435 0.00 0.00 0 +ATOM 168 H 1 1 -4.875 -1.542 4.640 0.00 0.00 0 +ATOM 169 O 1 1 -1.742 -6.930 1.958 0.00 0.00 0 +ATOM 170 H 1 1 -0.864 -6.580 2.089 0.00 0.00 0 +ATOM 171 H 1 1 -1.610 -7.893 1.991 0.00 0.00 0 +ATOM 172 O 1 1 1.060 -5.492 2.165 0.00 0.00 0 +ATOM 173 H 1 1 1.170 -5.487 3.205 0.00 0.00 0 +ATOM 174 H 1 1 1.852 -5.902 1.719 0.00 0.00 0 +ATOM 175 O 1 1 -1.416 -6.322 5.194 0.00 0.00 0 +ATOM 176 H 1 1 -2.255 -6.010 4.856 0.00 0.00 0 +ATOM 177 H 1 1 -1.356 -7.175 4.711 0.00 0.00 0 +ATOM 178 O 1 1 1.002 -5.252 4.720 0.00 0.00 0 +ATOM 179 H 1 1 0.205 -5.569 5.158 0.00 0.00 0 +ATOM 180 H 1 1 0.830 -4.229 4.924 0.00 0.00 0 +ATOM 181 O 1 1 1.086 -2.899 1.315 0.00 0.00 0 +ATOM 182 H 1 1 1.052 -3.007 0.310 0.00 0.00 0 +ATOM 183 H 1 1 0.753 -3.804 1.588 0.00 0.00 0 +ATOM 184 O 1 1 -1.143 -1.677 2.209 0.00 0.00 0 +ATOM 185 H 1 1 -0.387 -2.072 1.860 0.00 0.00 0 +ATOM 186 H 1 1 -0.873 -0.831 1.730 0.00 0.00 0 +ATOM 187 O 1 1 0.960 -2.643 5.473 0.00 0.00 0 +ATOM 188 H 1 1 0.277 -1.946 5.136 0.00 0.00 0 +ATOM 189 H 1 1 1.676 -2.135 5.207 0.00 0.00 0 +ATOM 190 O 1 1 -0.806 -1.106 4.671 0.00 0.00 0 +ATOM 191 H 1 1 -0.880 -1.128 3.594 0.00 0.00 0 +ATOM 192 H 1 1 -0.750 -0.237 4.935 0.00 0.00 0 +ATOM 193 O 1 1 3.386 -6.610 1.246 0.00 0.00 0 +ATOM 194 H 1 1 4.323 -6.254 1.462 0.00 0.00 0 +ATOM 195 H 1 1 3.566 -7.482 1.527 0.00 0.00 0 +ATOM 196 O 1 1 5.578 -5.506 1.950 0.00 0.00 0 +ATOM 197 H 1 1 5.574 -5.298 2.944 0.00 0.00 0 +ATOM 198 H 1 1 5.408 -4.625 1.626 0.00 0.00 0 +ATOM 199 O 1 1 3.406 -6.150 5.337 0.00 0.00 0 +ATOM 200 H 1 1 2.348 -5.929 5.042 0.00 0.00 0 +ATOM 201 H 1 1 3.411 -7.100 5.141 0.00 0.00 0 +ATOM 202 O 1 1 5.574 -5.032 4.483 0.00 0.00 0 +ATOM 203 H 1 1 4.667 -5.372 4.721 0.00 0.00 0 +ATOM 204 H 1 1 5.594 -4.282 5.033 0.00 0.00 0 +ATOM 205 O 1 1 5.625 -2.954 1.285 0.00 0.00 0 +ATOM 206 H 1 1 6.401 -2.592 1.642 0.00 0.00 0 +ATOM 207 H 1 1 4.798 -2.561 1.718 0.00 0.00 0 +ATOM 208 O 1 1 3.392 -1.788 2.026 0.00 0.00 0 +ATOM 209 H 1 1 2.504 -2.058 1.565 0.00 0.00 0 +ATOM 210 H 1 1 3.137 -1.495 2.922 0.00 0.00 0 +ATOM 211 O 1 1 5.493 -2.135 5.538 0.00 0.00 0 +ATOM 212 H 1 1 5.720 -2.409 6.432 0.00 0.00 0 +ATOM 213 H 1 1 6.334 -1.726 5.162 0.00 0.00 0 +ATOM 214 O 1 1 2.950 -1.096 4.699 0.00 0.00 0 +ATOM 215 H 1 1 3.976 -1.144 4.659 0.00 0.00 0 +ATOM 216 H 1 1 2.820 -0.177 4.927 0.00 0.00 0 +ATOM 217 O 1 1 -5.582 1.099 1.190 0.00 0.00 0 +ATOM 218 H 1 1 -5.730 1.204 0.181 0.00 0.00 0 +ATOM 219 H 1 1 -6.361 1.589 1.459 0.00 0.00 0 +ATOM 220 O 1 1 -3.321 2.368 2.023 0.00 0.00 0 +ATOM 221 H 1 1 -4.213 1.869 1.853 0.00 0.00 0 +ATOM 222 H 1 1 -2.566 1.788 1.766 0.00 0.00 0 +ATOM 223 O 1 1 -5.729 1.447 5.178 0.00 0.00 0 +ATOM 224 H 1 1 -5.754 0.493 4.903 0.00 0.00 0 +ATOM 225 H 1 1 -6.399 1.846 4.727 0.00 0.00 0 +ATOM 226 O 1 1 -3.285 2.605 4.663 0.00 0.00 0 +ATOM 227 H 1 1 -3.404 2.456 3.664 0.00 0.00 0 +ATOM 228 H 1 1 -4.099 2.461 4.991 0.00 0.00 0 +ATOM 229 O 1 1 -3.531 4.998 1.332 0.00 0.00 0 +ATOM 230 H 1 1 -3.492 4.888 0.353 0.00 0.00 0 +ATOM 231 H 1 1 -3.499 4.003 1.581 0.00 0.00 0 +ATOM 232 O 1 1 -5.703 6.573 1.863 0.00 0.00 0 +ATOM 233 H 1 1 -4.954 5.909 1.639 0.00 0.00 0 +ATOM 234 H 1 1 -5.627 6.507 2.837 0.00 0.00 0 +ATOM 235 O 1 1 -3.308 5.260 5.454 0.00 0.00 0 +ATOM 236 H 1 1 -3.517 5.192 6.333 0.00 0.00 0 +ATOM 237 H 1 1 -3.240 4.192 5.171 0.00 0.00 0 +ATOM 238 O 1 1 -5.436 6.599 4.434 0.00 0.00 0 +ATOM 239 H 1 1 -5.509 7.530 4.657 0.00 0.00 0 +ATOM 240 H 1 1 -4.880 6.115 5.008 0.00 0.00 0 +ATOM 241 O 1 1 -1.237 0.762 1.335 0.00 0.00 0 +ATOM 242 H 1 1 -0.986 1.000 0.365 0.00 0.00 0 +ATOM 243 H 1 1 -0.740 1.419 1.702 0.00 0.00 0 +ATOM 244 O 1 1 0.950 2.157 1.977 0.00 0.00 0 +ATOM 245 H 1 1 1.235 2.448 2.869 0.00 0.00 0 +ATOM 246 H 1 1 1.712 1.704 1.781 0.00 0.00 0 +ATOM 247 O 1 1 -0.775 1.401 5.382 0.00 0.00 0 +ATOM 248 H 1 1 -1.477 2.022 4.959 0.00 0.00 0 +ATOM 249 H 1 1 0.104 1.653 5.028 0.00 0.00 0 +ATOM 250 O 1 1 1.583 2.878 4.292 0.00 0.00 0 +ATOM 251 H 1 1 1.609 3.779 4.785 0.00 0.00 0 +ATOM 252 H 1 1 2.189 2.307 4.876 0.00 0.00 0 +ATOM 253 O 1 1 1.213 4.920 1.039 0.00 0.00 0 +ATOM 254 H 1 1 1.382 4.086 1.477 0.00 0.00 0 +ATOM 255 H 1 1 0.370 5.284 1.418 0.00 0.00 0 +ATOM 256 O 1 1 -1.049 6.086 2.088 0.00 0.00 0 +ATOM 257 H 1 1 -1.875 5.602 1.889 0.00 0.00 0 +ATOM 258 H 1 1 -0.781 6.149 3.108 0.00 0.00 0 +ATOM 259 O 1 1 1.534 5.188 5.561 0.00 0.00 0 +ATOM 260 H 1 1 1.665 5.078 6.612 0.00 0.00 0 +ATOM 261 H 1 1 2.111 5.904 5.543 0.00 0.00 0 +ATOM 262 O 1 1 -1.033 6.470 4.613 0.00 0.00 0 +ATOM 263 H 1 1 -1.887 5.968 4.960 0.00 0.00 0 +ATOM 264 H 1 1 -0.283 5.964 4.928 0.00 0.00 0 +ATOM 265 O 1 1 3.313 0.891 1.346 0.00 0.00 0 +ATOM 266 H 1 1 3.462 1.047 0.317 0.00 0.00 0 +ATOM 267 H 1 1 3.391 -0.033 1.303 0.00 0.00 0 +ATOM 268 O 1 1 5.603 2.595 1.740 0.00 0.00 0 +ATOM 269 H 1 1 4.749 2.106 1.576 0.00 0.00 0 +ATOM 270 H 1 1 5.350 3.616 1.643 0.00 0.00 0 +ATOM 271 O 1 1 3.293 1.748 5.605 0.00 0.00 0 +ATOM 272 H 1 1 3.302 1.675 6.643 0.00 0.00 0 +ATOM 273 H 1 1 4.174 1.981 5.294 0.00 0.00 0 +ATOM 274 O 1 1 5.554 2.602 4.445 0.00 0.00 0 +ATOM 275 H 1 1 5.449 2.723 3.446 0.00 0.00 0 +ATOM 276 H 1 1 5.661 3.511 4.836 0.00 0.00 0 +ATOM 277 O 1 1 5.365 5.183 1.382 0.00 0.00 0 +ATOM 278 H 1 1 5.454 5.615 0.423 0.00 0.00 0 +ATOM 279 H 1 1 6.269 5.401 1.654 0.00 0.00 0 +ATOM 280 O 1 1 3.327 6.468 2.270 0.00 0.00 0 +ATOM 281 H 1 1 2.525 6.284 1.858 0.00 0.00 0 +ATOM 282 H 1 1 4.224 6.025 1.814 0.00 0.00 0 +ATOM 283 O 1 1 5.966 5.004 5.227 0.00 0.00 0 +ATOM 284 H 1 1 5.841 5.363 6.192 0.00 0.00 0 +ATOM 285 H 1 1 6.674 5.564 4.936 0.00 0.00 0 +ATOM 286 O 1 1 3.607 6.959 4.756 0.00 0.00 0 +ATOM 287 H 1 1 3.412 7.014 3.766 0.00 0.00 0 +ATOM 288 H 1 1 4.295 6.321 4.917 0.00 0.00 0 +END +TITLE Step: 170 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.159 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.499 -6.291 -5.008 0.00 0.00 0 +ATOM 2 H 1 1 -4.758 -5.849 -4.527 0.00 0.00 0 +ATOM 3 H 1 1 -6.336 -5.906 -4.831 0.00 0.00 0 +ATOM 4 O 1 1 -3.290 -4.881 -4.476 0.00 0.00 0 +ATOM 5 H 1 1 -3.027 -4.767 -3.570 0.00 0.00 0 +ATOM 6 H 1 1 -3.215 -3.946 -4.750 0.00 0.00 0 +ATOM 7 O 1 1 -5.398 -5.949 -1.570 0.00 0.00 0 +ATOM 8 H 1 1 -6.233 -5.712 -1.810 0.00 0.00 0 +ATOM 9 H 1 1 -5.658 -6.394 -0.584 0.00 0.00 0 +ATOM 10 O 1 1 -2.856 -5.194 -1.945 0.00 0.00 0 +ATOM 11 H 1 1 -3.770 -5.462 -1.674 0.00 0.00 0 +ATOM 12 H 1 1 -2.833 -4.204 -1.738 0.00 0.00 0 +ATOM 13 O 1 1 -3.308 -2.392 -5.272 0.00 0.00 0 +ATOM 14 H 1 1 -2.397 -1.942 -5.145 0.00 0.00 0 +ATOM 15 H 1 1 -3.363 -2.567 -6.183 0.00 0.00 0 +ATOM 16 O 1 1 -5.772 -1.809 -4.538 0.00 0.00 0 +ATOM 17 H 1 1 -4.865 -2.167 -4.755 0.00 0.00 0 +ATOM 18 H 1 1 -5.738 -1.692 -3.673 0.00 0.00 0 +ATOM 19 O 1 1 -3.154 -2.689 -1.342 0.00 0.00 0 +ATOM 20 H 1 1 -2.558 -1.968 -1.665 0.00 0.00 0 +ATOM 21 H 1 1 -3.231 -2.537 -0.378 0.00 0.00 0 +ATOM 22 O 1 1 -5.459 -1.451 -2.018 0.00 0.00 0 +ATOM 23 H 1 1 -4.587 -1.874 -1.753 0.00 0.00 0 +ATOM 24 H 1 1 -6.158 -1.998 -1.653 0.00 0.00 0 +ATOM 25 O 1 1 -1.389 -6.372 -5.309 0.00 0.00 0 +ATOM 26 H 1 1 -2.134 -5.793 -4.969 0.00 0.00 0 +ATOM 27 H 1 1 -1.547 -6.390 -6.223 0.00 0.00 0 +ATOM 28 O 1 1 1.072 -5.358 -4.765 0.00 0.00 0 +ATOM 29 H 1 1 0.174 -5.648 -4.967 0.00 0.00 0 +ATOM 30 H 1 1 1.022 -5.329 -3.751 0.00 0.00 0 +ATOM 31 O 1 1 -0.932 -6.654 -1.177 0.00 0.00 0 +ATOM 32 H 1 1 -1.762 -6.060 -1.435 0.00 0.00 0 +ATOM 33 H 1 1 -1.022 -6.694 -0.151 0.00 0.00 0 +ATOM 34 O 1 1 0.887 -5.210 -2.226 0.00 0.00 0 +ATOM 35 H 1 1 0.202 -5.938 -1.817 0.00 0.00 0 +ATOM 36 H 1 1 1.747 -5.783 -2.042 0.00 0.00 0 +ATOM 37 O 1 1 1.491 -2.473 -5.191 0.00 0.00 0 +ATOM 38 H 1 1 1.260 -3.412 -4.856 0.00 0.00 0 +ATOM 39 H 1 1 1.168 -2.531 -6.133 0.00 0.00 0 +ATOM 40 O 1 1 -0.977 -1.281 -4.728 0.00 0.00 0 +ATOM 41 H 1 1 -0.130 -1.681 -5.001 0.00 0.00 0 +ATOM 42 H 1 1 -0.879 -1.102 -3.755 0.00 0.00 0 +ATOM 43 O 1 1 1.052 -2.836 -1.264 0.00 0.00 0 +ATOM 44 H 1 1 0.917 -3.812 -1.608 0.00 0.00 0 +ATOM 45 H 1 1 1.821 -2.519 -1.765 0.00 0.00 0 +ATOM 46 O 1 1 -0.951 -1.137 -2.057 0.00 0.00 0 +ATOM 47 H 1 1 -0.186 -1.652 -1.671 0.00 0.00 0 +ATOM 48 H 1 1 -0.916 -0.289 -1.656 0.00 0.00 0 +ATOM 49 O 1 1 3.261 -6.695 -5.389 0.00 0.00 0 +ATOM 50 H 1 1 2.427 -6.267 -5.142 0.00 0.00 0 +ATOM 51 H 1 1 3.304 -6.376 -6.389 0.00 0.00 0 +ATOM 52 O 1 1 5.505 -5.435 -4.586 0.00 0.00 0 +ATOM 53 H 1 1 4.772 -5.877 -4.880 0.00 0.00 0 +ATOM 54 H 1 1 5.353 -4.503 -4.935 0.00 0.00 0 +ATOM 55 O 1 1 3.161 -6.298 -1.418 0.00 0.00 0 +ATOM 56 H 1 1 3.236 -7.228 -1.674 0.00 0.00 0 +ATOM 57 H 1 1 3.386 -6.452 -0.460 0.00 0.00 0 +ATOM 58 O 1 1 5.621 -5.357 -2.050 0.00 0.00 0 +ATOM 59 H 1 1 5.460 -5.382 -3.053 0.00 0.00 0 +ATOM 60 H 1 1 4.748 -5.654 -1.803 0.00 0.00 0 +ATOM 61 O 1 1 5.546 -2.871 -5.301 0.00 0.00 0 +ATOM 62 H 1 1 6.481 -2.518 -4.853 0.00 0.00 0 +ATOM 63 H 1 1 5.009 -2.048 -5.149 0.00 0.00 0 +ATOM 64 O 1 1 3.733 -1.272 -4.517 0.00 0.00 0 +ATOM 65 H 1 1 2.908 -1.790 -4.998 0.00 0.00 0 +ATOM 66 H 1 1 3.743 -1.411 -3.506 0.00 0.00 0 +ATOM 67 O 1 1 5.757 -2.694 -1.269 0.00 0.00 0 +ATOM 68 H 1 1 5.808 -3.704 -1.395 0.00 0.00 0 +ATOM 69 H 1 1 5.799 -2.743 -0.233 0.00 0.00 0 +ATOM 70 O 1 1 3.449 -1.448 -1.718 0.00 0.00 0 +ATOM 71 H 1 1 4.270 -1.927 -1.657 0.00 0.00 0 +ATOM 72 H 1 1 3.532 -0.553 -1.271 0.00 0.00 0 +ATOM 73 O 1 1 -5.908 1.376 -5.509 0.00 0.00 0 +ATOM 74 H 1 1 -5.961 0.441 -5.380 0.00 0.00 0 +ATOM 75 H 1 1 -5.776 1.492 -6.487 0.00 0.00 0 +ATOM 76 O 1 1 -3.734 2.698 -4.600 0.00 0.00 0 +ATOM 77 H 1 1 -4.503 2.203 -4.823 0.00 0.00 0 +ATOM 78 H 1 1 -2.982 2.036 -4.923 0.00 0.00 0 +ATOM 79 O 1 1 -5.599 1.359 -1.426 0.00 0.00 0 +ATOM 80 H 1 1 -5.623 0.470 -1.820 0.00 0.00 0 +ATOM 81 H 1 1 -6.544 1.684 -1.477 0.00 0.00 0 +ATOM 82 O 1 1 -3.319 2.563 -1.987 0.00 0.00 0 +ATOM 83 H 1 1 -3.425 2.476 -2.933 0.00 0.00 0 +ATOM 84 H 1 1 -4.223 2.282 -1.623 0.00 0.00 0 +ATOM 85 O 1 1 -3.437 5.353 -5.106 0.00 0.00 0 +ATOM 86 H 1 1 -3.292 4.465 -4.778 0.00 0.00 0 +ATOM 87 H 1 1 -4.083 5.903 -4.808 0.00 0.00 0 +ATOM 88 O 1 1 -5.709 6.882 -4.405 0.00 0.00 0 +ATOM 89 H 1 1 -5.723 7.800 -4.461 0.00 0.00 0 +ATOM 90 H 1 1 -5.677 6.841 -3.454 0.00 0.00 0 +ATOM 91 O 1 1 -3.369 5.093 -1.334 0.00 0.00 0 +ATOM 92 H 1 1 -3.249 4.115 -1.628 0.00 0.00 0 +ATOM 93 H 1 1 -2.475 5.488 -1.506 0.00 0.00 0 +ATOM 94 O 1 1 -5.396 6.881 -1.781 0.00 0.00 0 +ATOM 95 H 1 1 -5.181 7.717 -1.548 0.00 0.00 0 +ATOM 96 H 1 1 -4.683 6.253 -1.462 0.00 0.00 0 +ATOM 97 O 1 1 -1.611 1.245 -5.403 0.00 0.00 0 +ATOM 98 H 1 1 -1.339 0.298 -5.155 0.00 0.00 0 +ATOM 99 H 1 1 -1.404 1.202 -6.398 0.00 0.00 0 +ATOM 100 O 1 1 1.009 2.175 -4.878 0.00 0.00 0 +ATOM 101 H 1 1 0.184 1.762 -5.085 0.00 0.00 0 +ATOM 102 H 1 1 0.935 3.113 -5.056 0.00 0.00 0 +ATOM 103 O 1 1 -1.069 1.568 -1.071 0.00 0.00 0 +ATOM 104 H 1 1 -1.910 1.925 -1.492 0.00 0.00 0 +ATOM 105 H 1 1 -0.338 1.771 -1.674 0.00 0.00 0 +ATOM 106 O 1 1 1.268 2.670 -2.178 0.00 0.00 0 +ATOM 107 H 1 1 1.249 2.598 -3.176 0.00 0.00 0 +ATOM 108 H 1 1 1.225 3.686 -1.893 0.00 0.00 0 +ATOM 109 O 1 1 1.122 4.981 -5.056 0.00 0.00 0 +ATOM 110 H 1 1 0.246 5.528 -5.038 0.00 0.00 0 +ATOM 111 H 1 1 1.870 5.524 -4.792 0.00 0.00 0 +ATOM 112 O 1 1 -0.955 6.620 -4.755 0.00 0.00 0 +ATOM 113 H 1 1 -0.909 7.575 -5.102 0.00 0.00 0 +ATOM 114 H 1 1 -1.846 6.325 -5.065 0.00 0.00 0 +ATOM 115 O 1 1 1.087 5.289 -1.508 0.00 0.00 0 +ATOM 116 H 1 1 0.313 5.887 -1.512 0.00 0.00 0 +ATOM 117 H 1 1 1.163 5.095 -0.584 0.00 0.00 0 +ATOM 118 O 1 1 -1.148 6.494 -1.882 0.00 0.00 0 +ATOM 119 H 1 1 -1.155 7.307 -1.557 0.00 0.00 0 +ATOM 120 H 1 1 -0.954 6.692 -2.832 0.00 0.00 0 +ATOM 121 O 1 1 3.512 1.276 -5.106 0.00 0.00 0 +ATOM 122 H 1 1 3.713 0.312 -4.883 0.00 0.00 0 +ATOM 123 H 1 1 2.704 1.479 -4.791 0.00 0.00 0 +ATOM 124 O 1 1 5.786 2.861 -4.356 0.00 0.00 0 +ATOM 125 H 1 1 6.484 2.369 -4.810 0.00 0.00 0 +ATOM 126 H 1 1 5.031 2.471 -4.806 0.00 0.00 0 +ATOM 127 O 1 1 3.649 1.167 -1.108 0.00 0.00 0 +ATOM 128 H 1 1 2.911 1.547 -1.458 0.00 0.00 0 +ATOM 129 H 1 1 4.359 1.712 -1.499 0.00 0.00 0 +ATOM 130 O 1 1 5.658 2.833 -1.857 0.00 0.00 0 +ATOM 131 H 1 1 5.659 2.897 -2.880 0.00 0.00 0 +ATOM 132 H 1 1 5.804 3.823 -1.730 0.00 0.00 0 +ATOM 133 O 1 1 5.980 5.474 -5.350 0.00 0.00 0 +ATOM 134 H 1 1 6.714 5.957 -4.975 0.00 0.00 0 +ATOM 135 H 1 1 6.328 4.605 -5.063 0.00 0.00 0 +ATOM 136 O 1 1 3.423 6.426 -4.766 0.00 0.00 0 +ATOM 137 H 1 1 3.260 7.401 -4.922 0.00 0.00 0 +ATOM 138 H 1 1 4.319 6.141 -5.026 0.00 0.00 0 +ATOM 139 O 1 1 5.774 5.918 -0.949 0.00 0.00 0 +ATOM 140 H 1 1 6.683 6.282 -1.169 0.00 0.00 0 +ATOM 141 H 1 1 5.139 6.499 -1.532 0.00 0.00 0 +ATOM 142 O 1 1 3.555 6.953 -1.976 0.00 0.00 0 +ATOM 143 H 1 1 2.875 6.296 -1.745 0.00 0.00 0 +ATOM 144 H 1 1 3.515 6.769 -2.977 0.00 0.00 0 +ATOM 145 O 1 1 -5.877 -6.701 0.713 0.00 0.00 0 +ATOM 146 H 1 1 -6.774 -6.313 1.101 0.00 0.00 0 +ATOM 147 H 1 1 -5.862 -7.631 1.262 0.00 0.00 0 +ATOM 148 O 1 1 -3.705 -5.150 1.761 0.00 0.00 0 +ATOM 149 H 1 1 -4.423 -5.408 1.184 0.00 0.00 0 +ATOM 150 H 1 1 -3.119 -5.888 1.673 0.00 0.00 0 +ATOM 151 O 1 1 -5.729 -6.598 5.452 0.00 0.00 0 +ATOM 152 H 1 1 -5.717 -6.242 6.378 0.00 0.00 0 +ATOM 153 H 1 1 -6.455 -6.000 5.008 0.00 0.00 0 +ATOM 154 O 1 1 -3.712 -4.806 4.410 0.00 0.00 0 +ATOM 155 H 1 1 -3.749 -4.994 3.488 0.00 0.00 0 +ATOM 156 H 1 1 -4.379 -5.418 4.754 0.00 0.00 0 +ATOM 157 O 1 1 -3.411 -2.729 1.299 0.00 0.00 0 +ATOM 158 H 1 1 -3.511 -3.748 1.559 0.00 0.00 0 +ATOM 159 H 1 1 -2.685 -2.313 1.788 0.00 0.00 0 +ATOM 160 O 1 1 -5.639 -1.434 1.764 0.00 0.00 0 +ATOM 161 H 1 1 -4.788 -1.920 1.525 0.00 0.00 0 +ATOM 162 H 1 1 -5.526 -0.547 1.331 0.00 0.00 0 +ATOM 163 O 1 1 -3.509 -2.374 5.132 0.00 0.00 0 +ATOM 164 H 1 1 -3.687 -3.331 5.059 0.00 0.00 0 +ATOM 165 H 1 1 -2.600 -2.226 4.906 0.00 0.00 0 +ATOM 166 O 1 1 -5.779 -1.056 4.373 0.00 0.00 0 +ATOM 167 H 1 1 -5.763 -1.183 3.440 0.00 0.00 0 +ATOM 168 H 1 1 -4.951 -1.520 4.543 0.00 0.00 0 +ATOM 169 O 1 1 -1.721 -6.919 1.960 0.00 0.00 0 +ATOM 170 H 1 1 -0.843 -6.600 2.091 0.00 0.00 0 +ATOM 171 H 1 1 -1.678 -7.868 2.055 0.00 0.00 0 +ATOM 172 O 1 1 1.045 -5.491 2.114 0.00 0.00 0 +ATOM 173 H 1 1 1.170 -5.489 3.168 0.00 0.00 0 +ATOM 174 H 1 1 1.844 -5.841 1.732 0.00 0.00 0 +ATOM 175 O 1 1 -1.406 -6.302 5.172 0.00 0.00 0 +ATOM 176 H 1 1 -2.279 -5.989 4.803 0.00 0.00 0 +ATOM 177 H 1 1 -1.412 -7.212 4.739 0.00 0.00 0 +ATOM 178 O 1 1 1.015 -5.246 4.704 0.00 0.00 0 +ATOM 179 H 1 1 0.189 -5.538 5.183 0.00 0.00 0 +ATOM 180 H 1 1 0.830 -4.298 4.989 0.00 0.00 0 +ATOM 181 O 1 1 1.079 -2.900 1.302 0.00 0.00 0 +ATOM 182 H 1 1 1.057 -3.066 0.450 0.00 0.00 0 +ATOM 183 H 1 1 0.840 -3.772 1.517 0.00 0.00 0 +ATOM 184 O 1 1 -1.128 -1.670 2.192 0.00 0.00 0 +ATOM 185 H 1 1 -0.433 -2.238 1.815 0.00 0.00 0 +ATOM 186 H 1 1 -0.845 -0.787 1.652 0.00 0.00 0 +ATOM 187 O 1 1 0.966 -2.669 5.417 0.00 0.00 0 +ATOM 188 H 1 1 0.201 -2.015 5.067 0.00 0.00 0 +ATOM 189 H 1 1 1.792 -2.156 5.180 0.00 0.00 0 +ATOM 190 O 1 1 -0.827 -1.087 4.629 0.00 0.00 0 +ATOM 191 H 1 1 -0.829 -1.126 3.661 0.00 0.00 0 +ATOM 192 H 1 1 -0.773 -0.195 4.867 0.00 0.00 0 +ATOM 193 O 1 1 3.383 -6.591 1.252 0.00 0.00 0 +ATOM 194 H 1 1 4.301 -6.283 1.531 0.00 0.00 0 +ATOM 195 H 1 1 3.557 -7.546 1.546 0.00 0.00 0 +ATOM 196 O 1 1 5.587 -5.512 1.939 0.00 0.00 0 +ATOM 197 H 1 1 5.570 -5.220 2.900 0.00 0.00 0 +ATOM 198 H 1 1 5.404 -4.660 1.592 0.00 0.00 0 +ATOM 199 O 1 1 3.412 -6.157 5.290 0.00 0.00 0 +ATOM 200 H 1 1 2.378 -5.917 5.128 0.00 0.00 0 +ATOM 201 H 1 1 3.394 -7.177 5.165 0.00 0.00 0 +ATOM 202 O 1 1 5.564 -5.037 4.452 0.00 0.00 0 +ATOM 203 H 1 1 4.694 -5.424 4.813 0.00 0.00 0 +ATOM 204 H 1 1 5.565 -4.257 4.947 0.00 0.00 0 +ATOM 205 O 1 1 5.632 -2.973 1.286 0.00 0.00 0 +ATOM 206 H 1 1 6.416 -2.508 1.696 0.00 0.00 0 +ATOM 207 H 1 1 4.890 -2.510 1.730 0.00 0.00 0 +ATOM 208 O 1 1 3.385 -1.766 1.998 0.00 0.00 0 +ATOM 209 H 1 1 2.533 -2.153 1.655 0.00 0.00 0 +ATOM 210 H 1 1 3.033 -1.492 2.885 0.00 0.00 0 +ATOM 211 O 1 1 5.486 -2.134 5.486 0.00 0.00 0 +ATOM 212 H 1 1 5.769 -2.424 6.348 0.00 0.00 0 +ATOM 213 H 1 1 6.301 -1.755 5.093 0.00 0.00 0 +ATOM 214 O 1 1 2.953 -1.103 4.687 0.00 0.00 0 +ATOM 215 H 1 1 3.902 -1.171 4.686 0.00 0.00 0 +ATOM 216 H 1 1 2.789 -0.164 4.869 0.00 0.00 0 +ATOM 217 O 1 1 -5.578 1.108 1.172 0.00 0.00 0 +ATOM 218 H 1 1 -5.686 1.226 0.192 0.00 0.00 0 +ATOM 219 H 1 1 -6.343 1.591 1.536 0.00 0.00 0 +ATOM 220 O 1 1 -3.330 2.365 2.013 0.00 0.00 0 +ATOM 221 H 1 1 -4.175 1.884 1.888 0.00 0.00 0 +ATOM 222 H 1 1 -2.612 1.779 1.684 0.00 0.00 0 +ATOM 223 O 1 1 -5.727 1.441 5.142 0.00 0.00 0 +ATOM 224 H 1 1 -5.790 0.489 4.823 0.00 0.00 0 +ATOM 225 H 1 1 -6.392 1.896 4.633 0.00 0.00 0 +ATOM 226 O 1 1 -3.304 2.617 4.624 0.00 0.00 0 +ATOM 227 H 1 1 -3.430 2.411 3.620 0.00 0.00 0 +ATOM 228 H 1 1 -4.212 2.471 4.987 0.00 0.00 0 +ATOM 229 O 1 1 -3.539 4.992 1.350 0.00 0.00 0 +ATOM 230 H 1 1 -3.511 4.875 0.376 0.00 0.00 0 +ATOM 231 H 1 1 -3.538 4.028 1.582 0.00 0.00 0 +ATOM 232 O 1 1 -5.707 6.568 1.839 0.00 0.00 0 +ATOM 233 H 1 1 -4.941 5.931 1.662 0.00 0.00 0 +ATOM 234 H 1 1 -5.549 6.517 2.833 0.00 0.00 0 +ATOM 235 O 1 1 -3.304 5.249 5.421 0.00 0.00 0 +ATOM 236 H 1 1 -3.411 5.119 6.458 0.00 0.00 0 +ATOM 237 H 1 1 -3.236 4.322 5.208 0.00 0.00 0 +ATOM 238 O 1 1 -5.437 6.602 4.409 0.00 0.00 0 +ATOM 239 H 1 1 -5.588 7.510 4.678 0.00 0.00 0 +ATOM 240 H 1 1 -4.837 6.150 4.974 0.00 0.00 0 +ATOM 241 O 1 1 -1.248 0.754 1.337 0.00 0.00 0 +ATOM 242 H 1 1 -1.006 1.076 0.284 0.00 0.00 0 +ATOM 243 H 1 1 -0.642 1.453 1.701 0.00 0.00 0 +ATOM 244 O 1 1 0.933 2.166 1.960 0.00 0.00 0 +ATOM 245 H 1 1 1.259 2.441 2.865 0.00 0.00 0 +ATOM 246 H 1 1 1.744 1.683 1.717 0.00 0.00 0 +ATOM 247 O 1 1 -0.777 1.398 5.313 0.00 0.00 0 +ATOM 248 H 1 1 -1.434 1.970 4.942 0.00 0.00 0 +ATOM 249 H 1 1 0.057 1.792 5.029 0.00 0.00 0 +ATOM 250 O 1 1 1.571 2.880 4.267 0.00 0.00 0 +ATOM 251 H 1 1 1.697 3.764 4.672 0.00 0.00 0 +ATOM 252 H 1 1 2.299 2.310 4.855 0.00 0.00 0 +ATOM 253 O 1 1 1.217 4.931 1.031 0.00 0.00 0 +ATOM 254 H 1 1 1.333 4.092 1.477 0.00 0.00 0 +ATOM 255 H 1 1 0.458 5.205 1.429 0.00 0.00 0 +ATOM 256 O 1 1 -1.056 6.081 2.069 0.00 0.00 0 +ATOM 257 H 1 1 -1.875 5.610 1.918 0.00 0.00 0 +ATOM 258 H 1 1 -0.844 6.197 3.046 0.00 0.00 0 +ATOM 259 O 1 1 1.530 5.184 5.526 0.00 0.00 0 +ATOM 260 H 1 1 1.632 4.994 6.402 0.00 0.00 0 +ATOM 261 H 1 1 2.158 6.011 5.445 0.00 0.00 0 +ATOM 262 O 1 1 -1.052 6.461 4.593 0.00 0.00 0 +ATOM 263 H 1 1 -1.797 6.027 4.969 0.00 0.00 0 +ATOM 264 H 1 1 -0.202 6.027 4.865 0.00 0.00 0 +ATOM 265 O 1 1 3.305 0.909 1.351 0.00 0.00 0 +ATOM 266 H 1 1 3.456 1.062 0.367 0.00 0.00 0 +ATOM 267 H 1 1 3.403 -0.129 1.303 0.00 0.00 0 +ATOM 268 O 1 1 5.607 2.609 1.732 0.00 0.00 0 +ATOM 269 H 1 1 4.798 2.149 1.587 0.00 0.00 0 +ATOM 270 H 1 1 5.327 3.550 1.552 0.00 0.00 0 +ATOM 271 O 1 1 3.291 1.744 5.557 0.00 0.00 0 +ATOM 272 H 1 1 3.398 1.608 6.622 0.00 0.00 0 +ATOM 273 H 1 1 4.234 1.947 5.221 0.00 0.00 0 +ATOM 274 O 1 1 5.548 2.600 4.432 0.00 0.00 0 +ATOM 275 H 1 1 5.461 2.744 3.476 0.00 0.00 0 +ATOM 276 H 1 1 5.768 3.515 4.775 0.00 0.00 0 +ATOM 277 O 1 1 5.345 5.173 1.384 0.00 0.00 0 +ATOM 278 H 1 1 5.446 5.494 0.438 0.00 0.00 0 +ATOM 279 H 1 1 6.266 5.339 1.726 0.00 0.00 0 +ATOM 280 O 1 1 3.326 6.474 2.250 0.00 0.00 0 +ATOM 281 H 1 1 2.577 6.170 1.715 0.00 0.00 0 +ATOM 282 H 1 1 4.192 5.977 1.761 0.00 0.00 0 +ATOM 283 O 1 1 5.955 5.033 5.182 0.00 0.00 0 +ATOM 284 H 1 1 5.882 5.358 6.135 0.00 0.00 0 +ATOM 285 H 1 1 6.646 5.603 4.891 0.00 0.00 0 +ATOM 286 O 1 1 3.602 6.961 4.703 0.00 0.00 0 +ATOM 287 H 1 1 3.380 6.957 3.746 0.00 0.00 0 +ATOM 288 H 1 1 4.252 6.326 4.878 0.00 0.00 0 +END +TITLE Step: 180 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.081 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.497 -6.303 -4.984 0.00 0.00 0 +ATOM 2 H 1 1 -4.754 -5.805 -4.570 0.00 0.00 0 +ATOM 3 H 1 1 -6.369 -5.911 -4.815 0.00 0.00 0 +ATOM 4 O 1 1 -3.275 -4.881 -4.467 0.00 0.00 0 +ATOM 5 H 1 1 -3.011 -4.724 -3.484 0.00 0.00 0 +ATOM 6 H 1 1 -3.245 -3.925 -4.777 0.00 0.00 0 +ATOM 7 O 1 1 -5.382 -5.957 -1.562 0.00 0.00 0 +ATOM 8 H 1 1 -6.387 -5.664 -1.928 0.00 0.00 0 +ATOM 9 H 1 1 -5.673 -6.292 -0.557 0.00 0.00 0 +ATOM 10 O 1 1 -2.862 -5.205 -1.930 0.00 0.00 0 +ATOM 11 H 1 1 -3.741 -5.495 -1.556 0.00 0.00 0 +ATOM 12 H 1 1 -2.913 -4.211 -1.714 0.00 0.00 0 +ATOM 13 O 1 1 -3.318 -2.370 -5.221 0.00 0.00 0 +ATOM 14 H 1 1 -2.397 -1.962 -5.097 0.00 0.00 0 +ATOM 15 H 1 1 -3.361 -2.506 -6.206 0.00 0.00 0 +ATOM 16 O 1 1 -5.770 -1.799 -4.543 0.00 0.00 0 +ATOM 17 H 1 1 -4.749 -2.153 -4.737 0.00 0.00 0 +ATOM 18 H 1 1 -5.761 -1.586 -3.589 0.00 0.00 0 +ATOM 19 O 1 1 -3.173 -2.688 -1.331 0.00 0.00 0 +ATOM 20 H 1 1 -2.559 -2.008 -1.630 0.00 0.00 0 +ATOM 21 H 1 1 -3.201 -2.489 -0.354 0.00 0.00 0 +ATOM 22 O 1 1 -5.461 -1.443 -2.004 0.00 0.00 0 +ATOM 23 H 1 1 -4.634 -1.902 -1.719 0.00 0.00 0 +ATOM 24 H 1 1 -6.173 -2.015 -1.707 0.00 0.00 0 +ATOM 25 O 1 1 -1.383 -6.385 -5.271 0.00 0.00 0 +ATOM 26 H 1 1 -2.181 -5.803 -4.950 0.00 0.00 0 +ATOM 27 H 1 1 -1.540 -6.318 -6.236 0.00 0.00 0 +ATOM 28 O 1 1 1.067 -5.354 -4.746 0.00 0.00 0 +ATOM 29 H 1 1 0.186 -5.628 -4.898 0.00 0.00 0 +ATOM 30 H 1 1 0.943 -5.367 -3.739 0.00 0.00 0 +ATOM 31 O 1 1 -0.945 -6.634 -1.171 0.00 0.00 0 +ATOM 32 H 1 1 -1.758 -6.086 -1.403 0.00 0.00 0 +ATOM 33 H 1 1 -0.991 -6.673 -0.258 0.00 0.00 0 +ATOM 34 O 1 1 0.914 -5.225 -2.188 0.00 0.00 0 +ATOM 35 H 1 1 0.233 -5.891 -1.879 0.00 0.00 0 +ATOM 36 H 1 1 1.783 -5.692 -2.018 0.00 0.00 0 +ATOM 37 O 1 1 1.500 -2.470 -5.136 0.00 0.00 0 +ATOM 38 H 1 1 1.299 -3.383 -4.861 0.00 0.00 0 +ATOM 39 H 1 1 1.128 -2.522 -5.994 0.00 0.00 0 +ATOM 40 O 1 1 -0.983 -1.269 -4.711 0.00 0.00 0 +ATOM 41 H 1 1 -0.184 -1.647 -4.947 0.00 0.00 0 +ATOM 42 H 1 1 -0.902 -1.126 -3.752 0.00 0.00 0 +ATOM 43 O 1 1 1.060 -2.857 -1.266 0.00 0.00 0 +ATOM 44 H 1 1 0.911 -3.737 -1.581 0.00 0.00 0 +ATOM 45 H 1 1 1.780 -2.412 -1.785 0.00 0.00 0 +ATOM 46 O 1 1 -0.945 -1.146 -2.042 0.00 0.00 0 +ATOM 47 H 1 1 -0.053 -1.735 -1.649 0.00 0.00 0 +ATOM 48 H 1 1 -0.873 -0.286 -1.680 0.00 0.00 0 +ATOM 49 O 1 1 3.256 -6.678 -5.350 0.00 0.00 0 +ATOM 50 H 1 1 2.433 -6.124 -5.099 0.00 0.00 0 +ATOM 51 H 1 1 3.355 -6.354 -6.273 0.00 0.00 0 +ATOM 52 O 1 1 5.514 -5.410 -4.562 0.00 0.00 0 +ATOM 53 H 1 1 4.612 -5.900 -4.886 0.00 0.00 0 +ATOM 54 H 1 1 5.426 -4.519 -4.903 0.00 0.00 0 +ATOM 55 O 1 1 3.162 -6.301 -1.434 0.00 0.00 0 +ATOM 56 H 1 1 3.232 -7.293 -1.636 0.00 0.00 0 +ATOM 57 H 1 1 3.363 -6.354 -0.490 0.00 0.00 0 +ATOM 58 O 1 1 5.641 -5.356 -2.024 0.00 0.00 0 +ATOM 59 H 1 1 5.539 -5.447 -2.950 0.00 0.00 0 +ATOM 60 H 1 1 4.708 -5.694 -1.867 0.00 0.00 0 +ATOM 61 O 1 1 5.551 -2.888 -5.265 0.00 0.00 0 +ATOM 62 H 1 1 6.356 -2.489 -4.933 0.00 0.00 0 +ATOM 63 H 1 1 5.015 -2.027 -5.151 0.00 0.00 0 +ATOM 64 O 1 1 3.711 -1.278 -4.510 0.00 0.00 0 +ATOM 65 H 1 1 3.006 -1.754 -4.866 0.00 0.00 0 +ATOM 66 H 1 1 3.679 -1.365 -3.535 0.00 0.00 0 +ATOM 67 O 1 1 5.767 -2.707 -1.268 0.00 0.00 0 +ATOM 68 H 1 1 5.792 -3.733 -1.339 0.00 0.00 0 +ATOM 69 H 1 1 5.707 -2.676 -0.256 0.00 0.00 0 +ATOM 70 O 1 1 3.461 -1.461 -1.699 0.00 0.00 0 +ATOM 71 H 1 1 4.268 -1.855 -1.433 0.00 0.00 0 +ATOM 72 H 1 1 3.559 -0.520 -1.384 0.00 0.00 0 +ATOM 73 O 1 1 -5.908 1.392 -5.475 0.00 0.00 0 +ATOM 74 H 1 1 -6.046 0.420 -5.389 0.00 0.00 0 +ATOM 75 H 1 1 -5.816 1.441 -6.465 0.00 0.00 0 +ATOM 76 O 1 1 -3.730 2.698 -4.589 0.00 0.00 0 +ATOM 77 H 1 1 -4.539 2.246 -4.847 0.00 0.00 0 +ATOM 78 H 1 1 -3.019 2.080 -4.860 0.00 0.00 0 +ATOM 79 O 1 1 -5.604 1.375 -1.409 0.00 0.00 0 +ATOM 80 H 1 1 -5.618 0.505 -1.823 0.00 0.00 0 +ATOM 81 H 1 1 -6.544 1.703 -1.544 0.00 0.00 0 +ATOM 82 O 1 1 -3.310 2.567 -1.942 0.00 0.00 0 +ATOM 83 H 1 1 -3.429 2.388 -2.910 0.00 0.00 0 +ATOM 84 H 1 1 -4.231 2.246 -1.730 0.00 0.00 0 +ATOM 85 O 1 1 -3.421 5.363 -5.082 0.00 0.00 0 +ATOM 86 H 1 1 -3.319 4.309 -4.719 0.00 0.00 0 +ATOM 87 H 1 1 -4.144 5.914 -4.709 0.00 0.00 0 +ATOM 88 O 1 1 -5.698 6.859 -4.393 0.00 0.00 0 +ATOM 89 H 1 1 -5.742 7.864 -4.572 0.00 0.00 0 +ATOM 90 H 1 1 -5.648 6.861 -3.436 0.00 0.00 0 +ATOM 91 O 1 1 -3.364 5.102 -1.331 0.00 0.00 0 +ATOM 92 H 1 1 -3.236 4.157 -1.520 0.00 0.00 0 +ATOM 93 H 1 1 -2.549 5.520 -1.473 0.00 0.00 0 +ATOM 94 O 1 1 -5.394 6.865 -1.781 0.00 0.00 0 +ATOM 95 H 1 1 -5.154 7.789 -1.586 0.00 0.00 0 +ATOM 96 H 1 1 -4.614 6.261 -1.420 0.00 0.00 0 +ATOM 97 O 1 1 -1.626 1.249 -5.353 0.00 0.00 0 +ATOM 98 H 1 1 -1.440 0.333 -5.094 0.00 0.00 0 +ATOM 99 H 1 1 -1.463 1.259 -6.377 0.00 0.00 0 +ATOM 100 O 1 1 1.020 2.177 -4.864 0.00 0.00 0 +ATOM 101 H 1 1 0.073 1.805 -5.091 0.00 0.00 0 +ATOM 102 H 1 1 0.922 3.131 -5.062 0.00 0.00 0 +ATOM 103 O 1 1 -1.058 1.558 -1.063 0.00 0.00 0 +ATOM 104 H 1 1 -1.867 1.890 -1.540 0.00 0.00 0 +ATOM 105 H 1 1 -0.341 1.842 -1.653 0.00 0.00 0 +ATOM 106 O 1 1 1.283 2.669 -2.157 0.00 0.00 0 +ATOM 107 H 1 1 1.190 2.603 -3.136 0.00 0.00 0 +ATOM 108 H 1 1 1.223 3.664 -1.908 0.00 0.00 0 +ATOM 109 O 1 1 1.092 4.988 -4.998 0.00 0.00 0 +ATOM 110 H 1 1 0.328 5.534 -4.933 0.00 0.00 0 +ATOM 111 H 1 1 1.852 5.545 -4.725 0.00 0.00 0 +ATOM 112 O 1 1 -0.945 6.622 -4.726 0.00 0.00 0 +ATOM 113 H 1 1 -0.930 7.492 -4.980 0.00 0.00 0 +ATOM 114 H 1 1 -1.745 6.285 -5.043 0.00 0.00 0 +ATOM 115 O 1 1 1.096 5.254 -1.531 0.00 0.00 0 +ATOM 116 H 1 1 0.318 5.870 -1.536 0.00 0.00 0 +ATOM 117 H 1 1 1.146 5.091 -0.530 0.00 0.00 0 +ATOM 118 O 1 1 -1.135 6.485 -1.860 0.00 0.00 0 +ATOM 119 H 1 1 -1.172 7.436 -1.585 0.00 0.00 0 +ATOM 120 H 1 1 -0.880 6.675 -2.791 0.00 0.00 0 +ATOM 121 O 1 1 3.529 1.274 -5.077 0.00 0.00 0 +ATOM 122 H 1 1 3.611 0.346 -4.897 0.00 0.00 0 +ATOM 123 H 1 1 2.619 1.436 -4.749 0.00 0.00 0 +ATOM 124 O 1 1 5.784 2.858 -4.356 0.00 0.00 0 +ATOM 125 H 1 1 6.424 2.332 -4.856 0.00 0.00 0 +ATOM 126 H 1 1 5.031 2.487 -4.808 0.00 0.00 0 +ATOM 127 O 1 1 3.661 1.164 -1.114 0.00 0.00 0 +ATOM 128 H 1 1 2.812 1.477 -1.476 0.00 0.00 0 +ATOM 129 H 1 1 4.324 1.712 -1.425 0.00 0.00 0 +ATOM 130 O 1 1 5.632 2.833 -1.828 0.00 0.00 0 +ATOM 131 H 1 1 5.701 2.790 -2.857 0.00 0.00 0 +ATOM 132 H 1 1 5.767 3.760 -1.694 0.00 0.00 0 +ATOM 133 O 1 1 5.971 5.479 -5.319 0.00 0.00 0 +ATOM 134 H 1 1 6.759 5.998 -4.987 0.00 0.00 0 +ATOM 135 H 1 1 6.393 4.642 -5.020 0.00 0.00 0 +ATOM 136 O 1 1 3.412 6.427 -4.747 0.00 0.00 0 +ATOM 137 H 1 1 3.400 7.385 -4.901 0.00 0.00 0 +ATOM 138 H 1 1 4.369 6.191 -5.053 0.00 0.00 0 +ATOM 139 O 1 1 5.793 5.934 -0.960 0.00 0.00 0 +ATOM 140 H 1 1 6.672 6.273 -1.203 0.00 0.00 0 +ATOM 141 H 1 1 5.181 6.445 -1.436 0.00 0.00 0 +ATOM 142 O 1 1 3.546 6.929 -1.966 0.00 0.00 0 +ATOM 143 H 1 1 2.914 6.322 -1.645 0.00 0.00 0 +ATOM 144 H 1 1 3.531 6.712 -2.988 0.00 0.00 0 +ATOM 145 O 1 1 -5.886 -6.721 0.716 0.00 0.00 0 +ATOM 146 H 1 1 -6.675 -6.285 1.076 0.00 0.00 0 +ATOM 147 H 1 1 -5.808 -7.624 1.249 0.00 0.00 0 +ATOM 148 O 1 1 -3.714 -5.148 1.758 0.00 0.00 0 +ATOM 149 H 1 1 -4.381 -5.456 1.183 0.00 0.00 0 +ATOM 150 H 1 1 -3.109 -5.846 1.615 0.00 0.00 0 +ATOM 151 O 1 1 -5.740 -6.612 5.419 0.00 0.00 0 +ATOM 152 H 1 1 -5.695 -6.223 6.275 0.00 0.00 0 +ATOM 153 H 1 1 -6.398 -5.968 4.935 0.00 0.00 0 +ATOM 154 O 1 1 -3.701 -4.820 4.379 0.00 0.00 0 +ATOM 155 H 1 1 -3.703 -5.039 3.400 0.00 0.00 0 +ATOM 156 H 1 1 -4.341 -5.433 4.715 0.00 0.00 0 +ATOM 157 O 1 1 -3.417 -2.736 1.303 0.00 0.00 0 +ATOM 158 H 1 1 -3.430 -3.598 1.601 0.00 0.00 0 +ATOM 159 H 1 1 -2.741 -2.344 1.836 0.00 0.00 0 +ATOM 160 O 1 1 -5.627 -1.433 1.736 0.00 0.00 0 +ATOM 161 H 1 1 -4.787 -1.866 1.519 0.00 0.00 0 +ATOM 162 H 1 1 -5.509 -0.564 1.289 0.00 0.00 0 +ATOM 163 O 1 1 -3.510 -2.372 5.109 0.00 0.00 0 +ATOM 164 H 1 1 -3.722 -3.359 4.944 0.00 0.00 0 +ATOM 165 H 1 1 -2.602 -2.208 4.858 0.00 0.00 0 +ATOM 166 O 1 1 -5.776 -1.062 4.371 0.00 0.00 0 +ATOM 167 H 1 1 -5.757 -1.131 3.355 0.00 0.00 0 +ATOM 168 H 1 1 -4.990 -1.517 4.488 0.00 0.00 0 +ATOM 169 O 1 1 -1.703 -6.907 1.962 0.00 0.00 0 +ATOM 170 H 1 1 -0.777 -6.612 2.116 0.00 0.00 0 +ATOM 171 H 1 1 -1.712 -7.879 2.116 0.00 0.00 0 +ATOM 172 O 1 1 1.024 -5.490 2.072 0.00 0.00 0 +ATOM 173 H 1 1 1.161 -5.483 3.029 0.00 0.00 0 +ATOM 174 H 1 1 1.899 -5.805 1.764 0.00 0.00 0 +ATOM 175 O 1 1 -1.403 -6.286 5.153 0.00 0.00 0 +ATOM 176 H 1 1 -2.234 -5.942 4.777 0.00 0.00 0 +ATOM 177 H 1 1 -1.452 -7.183 4.816 0.00 0.00 0 +ATOM 178 O 1 1 1.025 -5.240 4.697 0.00 0.00 0 +ATOM 179 H 1 1 0.192 -5.527 5.149 0.00 0.00 0 +ATOM 180 H 1 1 0.890 -4.358 5.029 0.00 0.00 0 +ATOM 181 O 1 1 1.075 -2.895 1.307 0.00 0.00 0 +ATOM 182 H 1 1 1.074 -3.127 0.289 0.00 0.00 0 +ATOM 183 H 1 1 0.926 -3.849 1.509 0.00 0.00 0 +ATOM 184 O 1 1 -1.111 -1.657 2.171 0.00 0.00 0 +ATOM 185 H 1 1 -0.458 -2.398 1.787 0.00 0.00 0 +ATOM 186 H 1 1 -0.921 -0.809 1.673 0.00 0.00 0 +ATOM 187 O 1 1 0.970 -2.692 5.370 0.00 0.00 0 +ATOM 188 H 1 1 0.186 -2.115 5.033 0.00 0.00 0 +ATOM 189 H 1 1 1.902 -2.159 5.136 0.00 0.00 0 +ATOM 190 O 1 1 -0.846 -1.080 4.598 0.00 0.00 0 +ATOM 191 H 1 1 -0.824 -1.124 3.672 0.00 0.00 0 +ATOM 192 H 1 1 -0.816 0.003 4.819 0.00 0.00 0 +ATOM 193 O 1 1 3.384 -6.578 1.260 0.00 0.00 0 +ATOM 194 H 1 1 4.243 -6.290 1.599 0.00 0.00 0 +ATOM 195 H 1 1 3.500 -7.556 1.564 0.00 0.00 0 +ATOM 196 O 1 1 5.598 -5.524 1.931 0.00 0.00 0 +ATOM 197 H 1 1 5.570 -5.165 2.858 0.00 0.00 0 +ATOM 198 H 1 1 5.411 -4.594 1.521 0.00 0.00 0 +ATOM 199 O 1 1 3.409 -6.164 5.248 0.00 0.00 0 +ATOM 200 H 1 1 2.510 -5.899 5.191 0.00 0.00 0 +ATOM 201 H 1 1 3.398 -7.198 5.164 0.00 0.00 0 +ATOM 202 O 1 1 5.553 -5.045 4.426 0.00 0.00 0 +ATOM 203 H 1 1 4.736 -5.475 4.897 0.00 0.00 0 +ATOM 204 H 1 1 5.519 -4.146 4.910 0.00 0.00 0 +ATOM 205 O 1 1 5.644 -2.993 1.288 0.00 0.00 0 +ATOM 206 H 1 1 6.407 -2.426 1.726 0.00 0.00 0 +ATOM 207 H 1 1 4.963 -2.452 1.732 0.00 0.00 0 +ATOM 208 O 1 1 3.373 -1.745 1.975 0.00 0.00 0 +ATOM 209 H 1 1 2.579 -2.264 1.752 0.00 0.00 0 +ATOM 210 H 1 1 2.966 -1.525 2.835 0.00 0.00 0 +ATOM 211 O 1 1 5.477 -2.135 5.431 0.00 0.00 0 +ATOM 212 H 1 1 5.789 -2.464 6.341 0.00 0.00 0 +ATOM 213 H 1 1 6.264 -1.786 5.042 0.00 0.00 0 +ATOM 214 O 1 1 2.952 -1.109 4.675 0.00 0.00 0 +ATOM 215 H 1 1 3.881 -1.229 4.764 0.00 0.00 0 +ATOM 216 H 1 1 2.798 -0.171 4.833 0.00 0.00 0 +ATOM 217 O 1 1 -5.575 1.118 1.159 0.00 0.00 0 +ATOM 218 H 1 1 -5.633 1.257 0.213 0.00 0.00 0 +ATOM 219 H 1 1 -6.340 1.593 1.584 0.00 0.00 0 +ATOM 220 O 1 1 -3.339 2.366 2.006 0.00 0.00 0 +ATOM 221 H 1 1 -4.125 1.863 1.860 0.00 0.00 0 +ATOM 222 H 1 1 -2.681 1.745 1.598 0.00 0.00 0 +ATOM 223 O 1 1 -5.719 1.437 5.114 0.00 0.00 0 +ATOM 224 H 1 1 -5.829 0.499 4.759 0.00 0.00 0 +ATOM 225 H 1 1 -6.468 1.942 4.530 0.00 0.00 0 +ATOM 226 O 1 1 -3.324 2.630 4.589 0.00 0.00 0 +ATOM 227 H 1 1 -3.431 2.398 3.654 0.00 0.00 0 +ATOM 228 H 1 1 -4.303 2.430 4.960 0.00 0.00 0 +ATOM 229 O 1 1 -3.550 4.985 1.369 0.00 0.00 0 +ATOM 230 H 1 1 -3.525 4.896 0.401 0.00 0.00 0 +ATOM 231 H 1 1 -3.557 4.070 1.597 0.00 0.00 0 +ATOM 232 O 1 1 -5.709 6.559 1.820 0.00 0.00 0 +ATOM 233 H 1 1 -4.953 5.997 1.675 0.00 0.00 0 +ATOM 234 H 1 1 -5.481 6.549 2.821 0.00 0.00 0 +ATOM 235 O 1 1 -3.300 5.238 5.403 0.00 0.00 0 +ATOM 236 H 1 1 -3.294 5.098 6.510 0.00 0.00 0 +ATOM 237 H 1 1 -3.229 4.376 5.201 0.00 0.00 0 +ATOM 238 O 1 1 -5.446 6.601 4.380 0.00 0.00 0 +ATOM 239 H 1 1 -5.635 7.540 4.786 0.00 0.00 0 +ATOM 240 H 1 1 -4.709 6.190 4.993 0.00 0.00 0 +ATOM 241 O 1 1 -1.254 0.751 1.332 0.00 0.00 0 +ATOM 242 H 1 1 -1.104 1.102 0.322 0.00 0.00 0 +ATOM 243 H 1 1 -0.520 1.461 1.710 0.00 0.00 0 +ATOM 244 O 1 1 0.919 2.175 1.941 0.00 0.00 0 +ATOM 245 H 1 1 1.257 2.442 2.903 0.00 0.00 0 +ATOM 246 H 1 1 1.802 1.656 1.649 0.00 0.00 0 +ATOM 247 O 1 1 -0.776 1.393 5.252 0.00 0.00 0 +ATOM 248 H 1 1 -1.440 1.958 4.906 0.00 0.00 0 +ATOM 249 H 1 1 0.002 1.959 5.022 0.00 0.00 0 +ATOM 250 O 1 1 1.558 2.879 4.249 0.00 0.00 0 +ATOM 251 H 1 1 1.769 3.757 4.591 0.00 0.00 0 +ATOM 252 H 1 1 2.380 2.377 4.798 0.00 0.00 0 +ATOM 253 O 1 1 1.233 4.936 1.021 0.00 0.00 0 +ATOM 254 H 1 1 1.274 4.067 1.474 0.00 0.00 0 +ATOM 255 H 1 1 0.389 5.188 1.500 0.00 0.00 0 +ATOM 256 O 1 1 -1.057 6.077 2.052 0.00 0.00 0 +ATOM 257 H 1 1 -1.916 5.595 1.972 0.00 0.00 0 +ATOM 258 H 1 1 -0.993 6.222 2.978 0.00 0.00 0 +ATOM 259 O 1 1 1.529 5.190 5.488 0.00 0.00 0 +ATOM 260 H 1 1 1.588 4.866 6.387 0.00 0.00 0 +ATOM 261 H 1 1 2.141 6.004 5.360 0.00 0.00 0 +ATOM 262 O 1 1 -1.063 6.457 4.575 0.00 0.00 0 +ATOM 263 H 1 1 -1.771 6.010 5.026 0.00 0.00 0 +ATOM 264 H 1 1 -0.184 6.087 4.826 0.00 0.00 0 +ATOM 265 O 1 1 3.296 0.923 1.357 0.00 0.00 0 +ATOM 266 H 1 1 3.446 1.079 0.419 0.00 0.00 0 +ATOM 267 H 1 1 3.399 -0.116 1.349 0.00 0.00 0 +ATOM 268 O 1 1 5.613 2.626 1.728 0.00 0.00 0 +ATOM 269 H 1 1 4.793 2.146 1.585 0.00 0.00 0 +ATOM 270 H 1 1 5.327 3.474 1.446 0.00 0.00 0 +ATOM 271 O 1 1 3.295 1.738 5.521 0.00 0.00 0 +ATOM 272 H 1 1 3.505 1.543 6.502 0.00 0.00 0 +ATOM 273 H 1 1 4.251 1.914 5.180 0.00 0.00 0 +ATOM 274 O 1 1 5.543 2.594 4.424 0.00 0.00 0 +ATOM 275 H 1 1 5.488 2.765 3.501 0.00 0.00 0 +ATOM 276 H 1 1 5.851 3.523 4.692 0.00 0.00 0 +ATOM 277 O 1 1 5.327 5.163 1.393 0.00 0.00 0 +ATOM 278 H 1 1 5.481 5.376 0.423 0.00 0.00 0 +ATOM 279 H 1 1 6.222 5.302 1.753 0.00 0.00 0 +ATOM 280 O 1 1 3.334 6.481 2.223 0.00 0.00 0 +ATOM 281 H 1 1 2.625 6.020 1.579 0.00 0.00 0 +ATOM 282 H 1 1 4.061 5.948 1.801 0.00 0.00 0 +ATOM 283 O 1 1 5.941 5.065 5.151 0.00 0.00 0 +ATOM 284 H 1 1 5.932 5.327 6.065 0.00 0.00 0 +ATOM 285 H 1 1 6.671 5.682 4.824 0.00 0.00 0 +ATOM 286 O 1 1 3.589 6.969 4.664 0.00 0.00 0 +ATOM 287 H 1 1 3.395 6.830 3.690 0.00 0.00 0 +ATOM 288 H 1 1 4.275 6.258 4.803 0.00 0.00 0 +END +TITLE Step: 190 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.017 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.498 -6.319 -4.972 0.00 0.00 0 +ATOM 2 H 1 1 -4.777 -5.747 -4.620 0.00 0.00 0 +ATOM 3 H 1 1 -6.419 -5.877 -4.763 0.00 0.00 0 +ATOM 4 O 1 1 -3.259 -4.875 -4.456 0.00 0.00 0 +ATOM 5 H 1 1 -3.031 -4.756 -3.464 0.00 0.00 0 +ATOM 6 H 1 1 -3.300 -3.937 -4.785 0.00 0.00 0 +ATOM 7 O 1 1 -5.376 -5.963 -1.555 0.00 0.00 0 +ATOM 8 H 1 1 -6.392 -5.661 -1.959 0.00 0.00 0 +ATOM 9 H 1 1 -5.669 -6.165 -0.596 0.00 0.00 0 +ATOM 10 O 1 1 -2.867 -5.211 -1.914 0.00 0.00 0 +ATOM 11 H 1 1 -3.737 -5.518 -1.495 0.00 0.00 0 +ATOM 12 H 1 1 -3.007 -4.252 -1.681 0.00 0.00 0 +ATOM 13 O 1 1 -3.327 -2.351 -5.176 0.00 0.00 0 +ATOM 14 H 1 1 -2.435 -1.976 -5.066 0.00 0.00 0 +ATOM 15 H 1 1 -3.343 -2.390 -6.216 0.00 0.00 0 +ATOM 16 O 1 1 -5.765 -1.790 -4.561 0.00 0.00 0 +ATOM 17 H 1 1 -4.756 -2.066 -4.705 0.00 0.00 0 +ATOM 18 H 1 1 -5.743 -1.482 -3.449 0.00 0.00 0 +ATOM 19 O 1 1 -3.193 -2.688 -1.321 0.00 0.00 0 +ATOM 20 H 1 1 -2.516 -2.039 -1.599 0.00 0.00 0 +ATOM 21 H 1 1 -3.167 -2.471 -0.340 0.00 0.00 0 +ATOM 22 O 1 1 -5.462 -1.432 -1.992 0.00 0.00 0 +ATOM 23 H 1 1 -4.706 -1.943 -1.694 0.00 0.00 0 +ATOM 24 H 1 1 -6.217 -2.054 -1.753 0.00 0.00 0 +ATOM 25 O 1 1 -1.378 -6.398 -5.238 0.00 0.00 0 +ATOM 26 H 1 1 -2.186 -5.857 -4.943 0.00 0.00 0 +ATOM 27 H 1 1 -1.517 -6.249 -6.268 0.00 0.00 0 +ATOM 28 O 1 1 1.067 -5.345 -4.728 0.00 0.00 0 +ATOM 29 H 1 1 0.116 -5.658 -4.877 0.00 0.00 0 +ATOM 30 H 1 1 0.885 -5.387 -3.757 0.00 0.00 0 +ATOM 31 O 1 1 -0.956 -6.618 -1.171 0.00 0.00 0 +ATOM 32 H 1 1 -1.750 -6.086 -1.393 0.00 0.00 0 +ATOM 33 H 1 1 -0.981 -6.652 -0.242 0.00 0.00 0 +ATOM 34 O 1 1 0.940 -5.241 -2.157 0.00 0.00 0 +ATOM 35 H 1 1 0.262 -5.842 -1.921 0.00 0.00 0 +ATOM 36 H 1 1 1.806 -5.599 -1.959 0.00 0.00 0 +ATOM 37 O 1 1 1.507 -2.467 -5.079 0.00 0.00 0 +ATOM 38 H 1 1 1.366 -3.355 -4.882 0.00 0.00 0 +ATOM 39 H 1 1 1.104 -2.522 -5.986 0.00 0.00 0 +ATOM 40 O 1 1 -0.997 -1.254 -4.699 0.00 0.00 0 +ATOM 41 H 1 1 -0.116 -1.653 -4.901 0.00 0.00 0 +ATOM 42 H 1 1 -0.919 -1.181 -3.723 0.00 0.00 0 +ATOM 43 O 1 1 1.068 -2.867 -1.266 0.00 0.00 0 +ATOM 44 H 1 1 0.934 -3.764 -1.627 0.00 0.00 0 +ATOM 45 H 1 1 1.746 -2.367 -1.776 0.00 0.00 0 +ATOM 46 O 1 1 -0.929 -1.167 -2.030 0.00 0.00 0 +ATOM 47 H 1 1 -0.094 -1.723 -1.681 0.00 0.00 0 +ATOM 48 H 1 1 -0.818 -0.211 -1.652 0.00 0.00 0 +ATOM 49 O 1 1 3.251 -6.659 -5.311 0.00 0.00 0 +ATOM 50 H 1 1 2.467 -6.015 -5.068 0.00 0.00 0 +ATOM 51 H 1 1 3.397 -6.344 -6.187 0.00 0.00 0 +ATOM 52 O 1 1 5.516 -5.399 -4.546 0.00 0.00 0 +ATOM 53 H 1 1 4.561 -5.860 -4.867 0.00 0.00 0 +ATOM 54 H 1 1 5.487 -4.462 -4.893 0.00 0.00 0 +ATOM 55 O 1 1 3.164 -6.301 -1.454 0.00 0.00 0 +ATOM 56 H 1 1 3.254 -7.337 -1.595 0.00 0.00 0 +ATOM 57 H 1 1 3.326 -6.258 -0.482 0.00 0.00 0 +ATOM 58 O 1 1 5.656 -5.355 -1.992 0.00 0.00 0 +ATOM 59 H 1 1 5.634 -5.510 -2.979 0.00 0.00 0 +ATOM 60 H 1 1 4.706 -5.706 -1.916 0.00 0.00 0 +ATOM 61 O 1 1 5.553 -2.906 -5.234 0.00 0.00 0 +ATOM 62 H 1 1 6.321 -2.444 -4.970 0.00 0.00 0 +ATOM 63 H 1 1 4.992 -2.092 -5.131 0.00 0.00 0 +ATOM 64 O 1 1 3.701 -1.273 -4.504 0.00 0.00 0 +ATOM 65 H 1 1 2.961 -1.808 -4.751 0.00 0.00 0 +ATOM 66 H 1 1 3.578 -1.350 -3.574 0.00 0.00 0 +ATOM 67 O 1 1 5.781 -2.728 -1.266 0.00 0.00 0 +ATOM 68 H 1 1 5.770 -3.680 -1.314 0.00 0.00 0 +ATOM 69 H 1 1 5.623 -2.635 -0.317 0.00 0.00 0 +ATOM 70 O 1 1 3.467 -1.465 -1.685 0.00 0.00 0 +ATOM 71 H 1 1 4.345 -1.836 -1.220 0.00 0.00 0 +ATOM 72 H 1 1 3.602 -0.518 -1.521 0.00 0.00 0 +ATOM 73 O 1 1 -5.911 1.406 -5.442 0.00 0.00 0 +ATOM 74 H 1 1 -6.111 0.441 -5.410 0.00 0.00 0 +ATOM 75 H 1 1 -5.842 1.393 -6.478 0.00 0.00 0 +ATOM 76 O 1 1 -3.723 2.702 -4.578 0.00 0.00 0 +ATOM 77 H 1 1 -4.608 2.255 -4.906 0.00 0.00 0 +ATOM 78 H 1 1 -3.046 2.109 -4.834 0.00 0.00 0 +ATOM 79 O 1 1 -5.612 1.393 -1.394 0.00 0.00 0 +ATOM 80 H 1 1 -5.621 0.506 -1.822 0.00 0.00 0 +ATOM 81 H 1 1 -6.497 1.719 -1.620 0.00 0.00 0 +ATOM 82 O 1 1 -3.302 2.567 -1.904 0.00 0.00 0 +ATOM 83 H 1 1 -3.416 2.352 -2.887 0.00 0.00 0 +ATOM 84 H 1 1 -4.220 2.205 -1.810 0.00 0.00 0 +ATOM 85 O 1 1 -3.397 5.366 -5.066 0.00 0.00 0 +ATOM 86 H 1 1 -3.440 4.333 -4.684 0.00 0.00 0 +ATOM 87 H 1 1 -4.218 5.874 -4.590 0.00 0.00 0 +ATOM 88 O 1 1 -5.687 6.838 -4.388 0.00 0.00 0 +ATOM 89 H 1 1 -5.721 7.901 -4.688 0.00 0.00 0 +ATOM 90 H 1 1 -5.612 6.893 -3.359 0.00 0.00 0 +ATOM 91 O 1 1 -3.368 5.111 -1.324 0.00 0.00 0 +ATOM 92 H 1 1 -3.201 4.170 -1.455 0.00 0.00 0 +ATOM 93 H 1 1 -2.495 5.581 -1.480 0.00 0.00 0 +ATOM 94 O 1 1 -5.391 6.843 -1.780 0.00 0.00 0 +ATOM 95 H 1 1 -5.113 7.867 -1.610 0.00 0.00 0 +ATOM 96 H 1 1 -4.608 6.339 -1.448 0.00 0.00 0 +ATOM 97 O 1 1 -1.639 1.259 -5.314 0.00 0.00 0 +ATOM 98 H 1 1 -1.547 0.341 -5.077 0.00 0.00 0 +ATOM 99 H 1 1 -1.515 1.303 -6.282 0.00 0.00 0 +ATOM 100 O 1 1 1.024 2.179 -4.855 0.00 0.00 0 +ATOM 101 H 1 1 0.078 1.904 -5.084 0.00 0.00 0 +ATOM 102 H 1 1 0.919 3.149 -5.073 0.00 0.00 0 +ATOM 103 O 1 1 -1.049 1.544 -1.060 0.00 0.00 0 +ATOM 104 H 1 1 -1.825 1.876 -1.554 0.00 0.00 0 +ATOM 105 H 1 1 -0.326 1.942 -1.605 0.00 0.00 0 +ATOM 106 O 1 1 1.299 2.671 -2.138 0.00 0.00 0 +ATOM 107 H 1 1 1.150 2.624 -3.075 0.00 0.00 0 +ATOM 108 H 1 1 1.229 3.602 -1.977 0.00 0.00 0 +ATOM 109 O 1 1 1.069 4.986 -4.947 0.00 0.00 0 +ATOM 110 H 1 1 0.362 5.622 -4.803 0.00 0.00 0 +ATOM 111 H 1 1 1.829 5.561 -4.663 0.00 0.00 0 +ATOM 112 O 1 1 -0.929 6.613 -4.695 0.00 0.00 0 +ATOM 113 H 1 1 -0.987 7.556 -4.910 0.00 0.00 0 +ATOM 114 H 1 1 -1.750 6.221 -5.053 0.00 0.00 0 +ATOM 115 O 1 1 1.108 5.221 -1.553 0.00 0.00 0 +ATOM 116 H 1 1 0.323 5.812 -1.568 0.00 0.00 0 +ATOM 117 H 1 1 1.119 5.104 -0.496 0.00 0.00 0 +ATOM 118 O 1 1 -1.124 6.480 -1.842 0.00 0.00 0 +ATOM 119 H 1 1 -1.182 7.588 -1.592 0.00 0.00 0 +ATOM 120 H 1 1 -0.838 6.621 -2.748 0.00 0.00 0 +ATOM 121 O 1 1 3.547 1.272 -5.055 0.00 0.00 0 +ATOM 122 H 1 1 3.518 0.300 -4.902 0.00 0.00 0 +ATOM 123 H 1 1 2.501 1.427 -4.729 0.00 0.00 0 +ATOM 124 O 1 1 5.782 2.854 -4.361 0.00 0.00 0 +ATOM 125 H 1 1 6.417 2.283 -4.901 0.00 0.00 0 +ATOM 126 H 1 1 4.983 2.497 -4.812 0.00 0.00 0 +ATOM 127 O 1 1 3.666 1.151 -1.119 0.00 0.00 0 +ATOM 128 H 1 1 2.725 1.464 -1.522 0.00 0.00 0 +ATOM 129 H 1 1 4.383 1.824 -1.420 0.00 0.00 0 +ATOM 130 O 1 1 5.609 2.830 -1.807 0.00 0.00 0 +ATOM 131 H 1 1 5.726 2.723 -2.810 0.00 0.00 0 +ATOM 132 H 1 1 5.730 3.739 -1.661 0.00 0.00 0 +ATOM 133 O 1 1 5.965 5.483 -5.295 0.00 0.00 0 +ATOM 134 H 1 1 6.798 6.080 -4.998 0.00 0.00 0 +ATOM 135 H 1 1 6.386 4.685 -4.990 0.00 0.00 0 +ATOM 136 O 1 1 3.407 6.424 -4.730 0.00 0.00 0 +ATOM 137 H 1 1 3.543 7.394 -4.925 0.00 0.00 0 +ATOM 138 H 1 1 4.330 6.237 -5.051 0.00 0.00 0 +ATOM 139 O 1 1 5.814 5.943 -0.969 0.00 0.00 0 +ATOM 140 H 1 1 6.665 6.292 -1.264 0.00 0.00 0 +ATOM 141 H 1 1 5.160 6.446 -1.407 0.00 0.00 0 +ATOM 142 O 1 1 3.540 6.907 -1.968 0.00 0.00 0 +ATOM 143 H 1 1 2.893 6.282 -1.551 0.00 0.00 0 +ATOM 144 H 1 1 3.535 6.656 -2.902 0.00 0.00 0 +ATOM 145 O 1 1 -5.892 -6.744 0.721 0.00 0.00 0 +ATOM 146 H 1 1 -6.618 -6.269 1.105 0.00 0.00 0 +ATOM 147 H 1 1 -5.796 -7.562 1.198 0.00 0.00 0 +ATOM 148 O 1 1 -3.725 -5.147 1.760 0.00 0.00 0 +ATOM 149 H 1 1 -4.413 -5.530 1.149 0.00 0.00 0 +ATOM 150 H 1 1 -3.002 -5.873 1.575 0.00 0.00 0 +ATOM 151 O 1 1 -5.754 -6.622 5.383 0.00 0.00 0 +ATOM 152 H 1 1 -5.670 -6.220 6.262 0.00 0.00 0 +ATOM 153 H 1 1 -6.298 -6.021 4.918 0.00 0.00 0 +ATOM 154 O 1 1 -3.689 -4.835 4.352 0.00 0.00 0 +ATOM 155 H 1 1 -3.674 -5.066 3.322 0.00 0.00 0 +ATOM 156 H 1 1 -4.340 -5.473 4.683 0.00 0.00 0 +ATOM 157 O 1 1 -3.428 -2.727 1.304 0.00 0.00 0 +ATOM 158 H 1 1 -3.353 -3.623 1.689 0.00 0.00 0 +ATOM 159 H 1 1 -2.717 -2.351 1.915 0.00 0.00 0 +ATOM 160 O 1 1 -5.620 -1.432 1.713 0.00 0.00 0 +ATOM 161 H 1 1 -4.762 -1.845 1.499 0.00 0.00 0 +ATOM 162 H 1 1 -5.498 -0.562 1.267 0.00 0.00 0 +ATOM 163 O 1 1 -3.516 -2.374 5.094 0.00 0.00 0 +ATOM 164 H 1 1 -3.693 -3.349 4.795 0.00 0.00 0 +ATOM 165 H 1 1 -2.577 -2.198 4.800 0.00 0.00 0 +ATOM 166 O 1 1 -5.781 -1.065 4.366 0.00 0.00 0 +ATOM 167 H 1 1 -5.767 -1.092 3.313 0.00 0.00 0 +ATOM 168 H 1 1 -4.901 -1.578 4.508 0.00 0.00 0 +ATOM 169 O 1 1 -1.685 -6.893 1.965 0.00 0.00 0 +ATOM 170 H 1 1 -0.741 -6.646 2.143 0.00 0.00 0 +ATOM 171 H 1 1 -1.706 -7.865 2.153 0.00 0.00 0 +ATOM 172 O 1 1 1.007 -5.490 2.030 0.00 0.00 0 +ATOM 173 H 1 1 1.155 -5.465 2.950 0.00 0.00 0 +ATOM 174 H 1 1 1.965 -5.787 1.801 0.00 0.00 0 +ATOM 175 O 1 1 -1.404 -6.270 5.143 0.00 0.00 0 +ATOM 176 H 1 1 -2.154 -5.858 4.755 0.00 0.00 0 +ATOM 177 H 1 1 -1.470 -7.174 4.892 0.00 0.00 0 +ATOM 178 O 1 1 1.031 -5.238 4.697 0.00 0.00 0 +ATOM 179 H 1 1 0.200 -5.545 5.064 0.00 0.00 0 +ATOM 180 H 1 1 0.988 -4.322 5.065 0.00 0.00 0 +ATOM 181 O 1 1 1.071 -2.898 1.308 0.00 0.00 0 +ATOM 182 H 1 1 1.107 -3.104 0.162 0.00 0.00 0 +ATOM 183 H 1 1 1.017 -3.931 1.554 0.00 0.00 0 +ATOM 184 O 1 1 -1.092 -1.655 2.149 0.00 0.00 0 +ATOM 185 H 1 1 -0.507 -2.406 1.803 0.00 0.00 0 +ATOM 186 H 1 1 -1.018 -0.836 1.699 0.00 0.00 0 +ATOM 187 O 1 1 0.979 -2.715 5.330 0.00 0.00 0 +ATOM 188 H 1 1 0.228 -2.192 5.008 0.00 0.00 0 +ATOM 189 H 1 1 1.860 -2.187 5.098 0.00 0.00 0 +ATOM 190 O 1 1 -0.864 -1.064 4.588 0.00 0.00 0 +ATOM 191 H 1 1 -0.849 -1.128 3.549 0.00 0.00 0 +ATOM 192 H 1 1 -0.868 0.063 4.748 0.00 0.00 0 +ATOM 193 O 1 1 3.381 -6.574 1.271 0.00 0.00 0 +ATOM 194 H 1 1 4.233 -6.254 1.684 0.00 0.00 0 +ATOM 195 H 1 1 3.418 -7.486 1.577 0.00 0.00 0 +ATOM 196 O 1 1 5.605 -5.529 1.918 0.00 0.00 0 +ATOM 197 H 1 1 5.573 -5.162 2.850 0.00 0.00 0 +ATOM 198 H 1 1 5.469 -4.585 1.469 0.00 0.00 0 +ATOM 199 O 1 1 3.415 -6.174 5.214 0.00 0.00 0 +ATOM 200 H 1 1 2.530 -5.852 5.188 0.00 0.00 0 +ATOM 201 H 1 1 3.404 -7.163 5.111 0.00 0.00 0 +ATOM 202 O 1 1 5.543 -5.046 4.412 0.00 0.00 0 +ATOM 203 H 1 1 4.799 -5.517 4.920 0.00 0.00 0 +ATOM 204 H 1 1 5.454 -4.119 4.804 0.00 0.00 0 +ATOM 205 O 1 1 5.664 -3.007 1.295 0.00 0.00 0 +ATOM 206 H 1 1 6.347 -2.414 1.676 0.00 0.00 0 +ATOM 207 H 1 1 4.973 -2.408 1.719 0.00 0.00 0 +ATOM 208 O 1 1 3.358 -1.726 1.957 0.00 0.00 0 +ATOM 209 H 1 1 2.602 -2.377 1.819 0.00 0.00 0 +ATOM 210 H 1 1 2.942 -1.555 2.802 0.00 0.00 0 +ATOM 211 O 1 1 5.466 -2.139 5.379 0.00 0.00 0 +ATOM 212 H 1 1 5.749 -2.488 6.295 0.00 0.00 0 +ATOM 213 H 1 1 6.285 -1.775 4.990 0.00 0.00 0 +ATOM 214 O 1 1 2.947 -1.116 4.666 0.00 0.00 0 +ATOM 215 H 1 1 3.929 -1.303 4.885 0.00 0.00 0 +ATOM 216 H 1 1 2.834 -0.172 4.820 0.00 0.00 0 +ATOM 217 O 1 1 -5.573 1.126 1.159 0.00 0.00 0 +ATOM 218 H 1 1 -5.600 1.313 0.185 0.00 0.00 0 +ATOM 219 H 1 1 -6.325 1.598 1.556 0.00 0.00 0 +ATOM 220 O 1 1 -3.346 2.371 2.001 0.00 0.00 0 +ATOM 221 H 1 1 -4.128 1.806 1.794 0.00 0.00 0 +ATOM 222 H 1 1 -2.752 1.730 1.543 0.00 0.00 0 +ATOM 223 O 1 1 -5.718 1.440 5.082 0.00 0.00 0 +ATOM 224 H 1 1 -5.853 0.516 4.732 0.00 0.00 0 +ATOM 225 H 1 1 -6.473 1.895 4.550 0.00 0.00 0 +ATOM 226 O 1 1 -3.354 2.643 4.566 0.00 0.00 0 +ATOM 227 H 1 1 -3.417 2.400 3.668 0.00 0.00 0 +ATOM 228 H 1 1 -4.249 2.369 4.863 0.00 0.00 0 +ATOM 229 O 1 1 -3.559 4.985 1.389 0.00 0.00 0 +ATOM 230 H 1 1 -3.542 4.941 0.418 0.00 0.00 0 +ATOM 231 H 1 1 -3.566 4.036 1.631 0.00 0.00 0 +ATOM 232 O 1 1 -5.709 6.548 1.809 0.00 0.00 0 +ATOM 233 H 1 1 -4.916 6.039 1.639 0.00 0.00 0 +ATOM 234 H 1 1 -5.464 6.601 2.792 0.00 0.00 0 +ATOM 235 O 1 1 -3.295 5.240 5.408 0.00 0.00 0 +ATOM 236 H 1 1 -3.200 5.149 6.421 0.00 0.00 0 +ATOM 237 H 1 1 -3.212 4.220 5.119 0.00 0.00 0 +ATOM 238 O 1 1 -5.455 6.602 4.362 0.00 0.00 0 +ATOM 239 H 1 1 -5.631 7.510 4.898 0.00 0.00 0 +ATOM 240 H 1 1 -4.624 6.279 4.945 0.00 0.00 0 +ATOM 241 O 1 1 -1.250 0.758 1.324 0.00 0.00 0 +ATOM 242 H 1 1 -1.226 1.084 0.421 0.00 0.00 0 +ATOM 243 H 1 1 -0.460 1.362 1.662 0.00 0.00 0 +ATOM 244 O 1 1 0.915 2.181 1.921 0.00 0.00 0 +ATOM 245 H 1 1 1.207 2.436 2.908 0.00 0.00 0 +ATOM 246 H 1 1 1.753 1.702 1.629 0.00 0.00 0 +ATOM 247 O 1 1 -0.769 1.387 5.197 0.00 0.00 0 +ATOM 248 H 1 1 -1.528 1.979 4.844 0.00 0.00 0 +ATOM 249 H 1 1 -0.070 2.094 5.016 0.00 0.00 0 +ATOM 250 O 1 1 1.550 2.872 4.236 0.00 0.00 0 +ATOM 251 H 1 1 1.801 3.784 4.544 0.00 0.00 0 +ATOM 252 H 1 1 2.381 2.464 4.721 0.00 0.00 0 +ATOM 253 O 1 1 1.248 4.938 1.018 0.00 0.00 0 +ATOM 254 H 1 1 1.217 4.051 1.433 0.00 0.00 0 +ATOM 255 H 1 1 0.329 5.212 1.525 0.00 0.00 0 +ATOM 256 O 1 1 -1.060 6.067 2.029 0.00 0.00 0 +ATOM 257 H 1 1 -1.943 5.596 2.009 0.00 0.00 0 +ATOM 258 H 1 1 -1.147 6.256 3.017 0.00 0.00 0 +ATOM 259 O 1 1 1.530 5.200 5.447 0.00 0.00 0 +ATOM 260 H 1 1 1.548 4.779 6.462 0.00 0.00 0 +ATOM 261 H 1 1 2.083 5.913 5.323 0.00 0.00 0 +ATOM 262 O 1 1 -1.070 6.457 4.561 0.00 0.00 0 +ATOM 263 H 1 1 -1.790 5.936 5.111 0.00 0.00 0 +ATOM 264 H 1 1 -0.218 6.129 4.823 0.00 0.00 0 +ATOM 265 O 1 1 3.287 0.932 1.370 0.00 0.00 0 +ATOM 266 H 1 1 3.440 1.083 0.400 0.00 0.00 0 +ATOM 267 H 1 1 3.382 -0.005 1.420 0.00 0.00 0 +ATOM 268 O 1 1 5.622 2.635 1.726 0.00 0.00 0 +ATOM 269 H 1 1 4.765 2.111 1.589 0.00 0.00 0 +ATOM 270 H 1 1 5.323 3.490 1.333 0.00 0.00 0 +ATOM 271 O 1 1 3.307 1.730 5.492 0.00 0.00 0 +ATOM 272 H 1 1 3.576 1.497 6.371 0.00 0.00 0 +ATOM 273 H 1 1 4.210 1.895 5.155 0.00 0.00 0 +ATOM 274 O 1 1 5.540 2.589 4.424 0.00 0.00 0 +ATOM 275 H 1 1 5.505 2.785 3.454 0.00 0.00 0 +ATOM 276 H 1 1 5.882 3.515 4.626 0.00 0.00 0 +ATOM 277 O 1 1 5.309 5.151 1.406 0.00 0.00 0 +ATOM 278 H 1 1 5.546 5.292 0.399 0.00 0.00 0 +ATOM 279 H 1 1 6.167 5.304 1.761 0.00 0.00 0 +ATOM 280 O 1 1 3.332 6.483 2.184 0.00 0.00 0 +ATOM 281 H 1 1 2.731 5.943 1.556 0.00 0.00 0 +ATOM 282 H 1 1 3.987 5.894 1.884 0.00 0.00 0 +ATOM 283 O 1 1 5.931 5.099 5.122 0.00 0.00 0 +ATOM 284 H 1 1 5.987 5.297 6.078 0.00 0.00 0 +ATOM 285 H 1 1 6.662 5.721 4.769 0.00 0.00 0 +ATOM 286 O 1 1 3.577 6.974 4.632 0.00 0.00 0 +ATOM 287 H 1 1 3.422 6.695 3.623 0.00 0.00 0 +ATOM 288 H 1 1 4.264 6.233 4.715 0.00 0.00 0 +END +TITLE Step: 200 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.957 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.506 -6.332 -4.963 0.00 0.00 0 +ATOM 2 H 1 1 -4.800 -5.691 -4.664 0.00 0.00 0 +ATOM 3 H 1 1 -6.392 -5.863 -4.712 0.00 0.00 0 +ATOM 4 O 1 1 -3.243 -4.865 -4.444 0.00 0.00 0 +ATOM 5 H 1 1 -3.077 -4.826 -3.509 0.00 0.00 0 +ATOM 6 H 1 1 -3.353 -3.957 -4.767 0.00 0.00 0 +ATOM 7 O 1 1 -5.379 -5.966 -1.556 0.00 0.00 0 +ATOM 8 H 1 1 -6.241 -5.714 -1.880 0.00 0.00 0 +ATOM 9 H 1 1 -5.673 -6.058 -0.646 0.00 0.00 0 +ATOM 10 O 1 1 -2.874 -5.214 -1.895 0.00 0.00 0 +ATOM 11 H 1 1 -3.722 -5.536 -1.504 0.00 0.00 0 +ATOM 12 H 1 1 -3.081 -4.286 -1.636 0.00 0.00 0 +ATOM 13 O 1 1 -3.335 -2.334 -5.139 0.00 0.00 0 +ATOM 14 H 1 1 -2.450 -1.952 -5.023 0.00 0.00 0 +ATOM 15 H 1 1 -3.349 -2.245 -6.132 0.00 0.00 0 +ATOM 16 O 1 1 -5.756 -1.774 -4.568 0.00 0.00 0 +ATOM 17 H 1 1 -4.836 -1.957 -4.674 0.00 0.00 0 +ATOM 18 H 1 1 -5.689 -1.455 -3.497 0.00 0.00 0 +ATOM 19 O 1 1 -3.208 -2.684 -1.308 0.00 0.00 0 +ATOM 20 H 1 1 -2.456 -2.088 -1.575 0.00 0.00 0 +ATOM 21 H 1 1 -3.149 -2.503 -0.343 0.00 0.00 0 +ATOM 22 O 1 1 -5.468 -1.420 -1.981 0.00 0.00 0 +ATOM 23 H 1 1 -4.748 -2.004 -1.658 0.00 0.00 0 +ATOM 24 H 1 1 -6.252 -2.050 -1.797 0.00 0.00 0 +ATOM 25 O 1 1 -1.372 -6.407 -5.215 0.00 0.00 0 +ATOM 26 H 1 1 -2.170 -5.931 -4.926 0.00 0.00 0 +ATOM 27 H 1 1 -1.466 -6.211 -6.207 0.00 0.00 0 +ATOM 28 O 1 1 1.058 -5.332 -4.708 0.00 0.00 0 +ATOM 29 H 1 1 0.102 -5.701 -4.883 0.00 0.00 0 +ATOM 30 H 1 1 0.880 -5.383 -3.759 0.00 0.00 0 +ATOM 31 O 1 1 -0.964 -6.614 -1.173 0.00 0.00 0 +ATOM 32 H 1 1 -1.774 -6.040 -1.412 0.00 0.00 0 +ATOM 33 H 1 1 -0.992 -6.621 -0.138 0.00 0.00 0 +ATOM 34 O 1 1 0.964 -5.247 -2.136 0.00 0.00 0 +ATOM 35 H 1 1 0.243 -5.891 -1.888 0.00 0.00 0 +ATOM 36 H 1 1 1.881 -5.578 -1.848 0.00 0.00 0 +ATOM 37 O 1 1 1.510 -2.462 -5.029 0.00 0.00 0 +ATOM 38 H 1 1 1.432 -3.440 -4.867 0.00 0.00 0 +ATOM 39 H 1 1 1.139 -2.515 -6.000 0.00 0.00 0 +ATOM 40 O 1 1 -1.012 -1.240 -4.690 0.00 0.00 0 +ATOM 41 H 1 1 -0.066 -1.637 -4.849 0.00 0.00 0 +ATOM 42 H 1 1 -0.941 -1.240 -3.675 0.00 0.00 0 +ATOM 43 O 1 1 1.074 -2.869 -1.262 0.00 0.00 0 +ATOM 44 H 1 1 0.996 -3.845 -1.725 0.00 0.00 0 +ATOM 45 H 1 1 1.742 -2.380 -1.741 0.00 0.00 0 +ATOM 46 O 1 1 -0.910 -1.183 -2.014 0.00 0.00 0 +ATOM 47 H 1 1 -0.217 -1.649 -1.725 0.00 0.00 0 +ATOM 48 H 1 1 -0.779 -0.237 -1.633 0.00 0.00 0 +ATOM 49 O 1 1 3.244 -6.635 -5.264 0.00 0.00 0 +ATOM 50 H 1 1 2.531 -5.978 -5.052 0.00 0.00 0 +ATOM 51 H 1 1 3.425 -6.337 -6.211 0.00 0.00 0 +ATOM 52 O 1 1 5.512 -5.396 -4.536 0.00 0.00 0 +ATOM 53 H 1 1 4.665 -5.752 -4.795 0.00 0.00 0 +ATOM 54 H 1 1 5.535 -4.386 -4.876 0.00 0.00 0 +ATOM 55 O 1 1 3.168 -6.304 -1.472 0.00 0.00 0 +ATOM 56 H 1 1 3.287 -7.314 -1.567 0.00 0.00 0 +ATOM 57 H 1 1 3.269 -6.184 -0.472 0.00 0.00 0 +ATOM 58 O 1 1 5.670 -5.357 -1.961 0.00 0.00 0 +ATOM 59 H 1 1 5.726 -5.538 -3.014 0.00 0.00 0 +ATOM 60 H 1 1 4.755 -5.687 -1.937 0.00 0.00 0 +ATOM 61 O 1 1 5.549 -2.927 -5.208 0.00 0.00 0 +ATOM 62 H 1 1 6.416 -2.364 -4.947 0.00 0.00 0 +ATOM 63 H 1 1 4.928 -2.198 -5.076 0.00 0.00 0 +ATOM 64 O 1 1 3.698 -1.262 -4.499 0.00 0.00 0 +ATOM 65 H 1 1 2.810 -1.910 -4.683 0.00 0.00 0 +ATOM 66 H 1 1 3.494 -1.337 -3.535 0.00 0.00 0 +ATOM 67 O 1 1 5.797 -2.742 -1.265 0.00 0.00 0 +ATOM 68 H 1 1 5.748 -3.685 -1.321 0.00 0.00 0 +ATOM 69 H 1 1 5.561 -2.648 -0.332 0.00 0.00 0 +ATOM 70 O 1 1 3.476 -1.471 -1.673 0.00 0.00 0 +ATOM 71 H 1 1 4.298 -1.789 -1.131 0.00 0.00 0 +ATOM 72 H 1 1 3.642 -0.498 -1.642 0.00 0.00 0 +ATOM 73 O 1 1 -5.915 1.413 -5.411 0.00 0.00 0 +ATOM 74 H 1 1 -6.155 0.506 -5.411 0.00 0.00 0 +ATOM 75 H 1 1 -5.857 1.386 -6.457 0.00 0.00 0 +ATOM 76 O 1 1 -3.727 2.707 -4.564 0.00 0.00 0 +ATOM 77 H 1 1 -4.603 2.278 -4.942 0.00 0.00 0 +ATOM 78 H 1 1 -2.998 2.066 -4.861 0.00 0.00 0 +ATOM 79 O 1 1 -5.619 1.409 -1.384 0.00 0.00 0 +ATOM 80 H 1 1 -5.623 0.512 -1.798 0.00 0.00 0 +ATOM 81 H 1 1 -6.465 1.754 -1.696 0.00 0.00 0 +ATOM 82 O 1 1 -3.297 2.560 -1.874 0.00 0.00 0 +ATOM 83 H 1 1 -3.370 2.397 -2.823 0.00 0.00 0 +ATOM 84 H 1 1 -4.200 2.174 -1.818 0.00 0.00 0 +ATOM 85 O 1 1 -3.379 5.363 -5.044 0.00 0.00 0 +ATOM 86 H 1 1 -3.579 4.504 -4.704 0.00 0.00 0 +ATOM 87 H 1 1 -4.186 5.754 -4.547 0.00 0.00 0 +ATOM 88 O 1 1 -5.675 6.823 -4.386 0.00 0.00 0 +ATOM 89 H 1 1 -5.658 7.823 -4.752 0.00 0.00 0 +ATOM 90 H 1 1 -5.576 6.929 -3.343 0.00 0.00 0 +ATOM 91 O 1 1 -3.375 5.125 -1.315 0.00 0.00 0 +ATOM 92 H 1 1 -3.159 4.143 -1.431 0.00 0.00 0 +ATOM 93 H 1 1 -2.445 5.604 -1.501 0.00 0.00 0 +ATOM 94 O 1 1 -5.382 6.835 -1.780 0.00 0.00 0 +ATOM 95 H 1 1 -5.123 7.793 -1.658 0.00 0.00 0 +ATOM 96 H 1 1 -4.605 6.407 -1.489 0.00 0.00 0 +ATOM 97 O 1 1 -1.652 1.276 -5.275 0.00 0.00 0 +ATOM 98 H 1 1 -1.631 0.288 -5.091 0.00 0.00 0 +ATOM 99 H 1 1 -1.532 1.308 -6.204 0.00 0.00 0 +ATOM 100 O 1 1 1.020 2.186 -4.844 0.00 0.00 0 +ATOM 101 H 1 1 0.149 2.003 -5.071 0.00 0.00 0 +ATOM 102 H 1 1 0.951 3.134 -5.067 0.00 0.00 0 +ATOM 103 O 1 1 -1.038 1.528 -1.065 0.00 0.00 0 +ATOM 104 H 1 1 -1.820 1.889 -1.531 0.00 0.00 0 +ATOM 105 H 1 1 -0.318 2.046 -1.505 0.00 0.00 0 +ATOM 106 O 1 1 1.320 2.665 -2.118 0.00 0.00 0 +ATOM 107 H 1 1 1.135 2.655 -3.059 0.00 0.00 0 +ATOM 108 H 1 1 1.249 3.630 -2.030 0.00 0.00 0 +ATOM 109 O 1 1 1.051 4.981 -4.896 0.00 0.00 0 +ATOM 110 H 1 1 0.346 5.748 -4.672 0.00 0.00 0 +ATOM 111 H 1 1 1.811 5.545 -4.615 0.00 0.00 0 +ATOM 112 O 1 1 -0.914 6.598 -4.664 0.00 0.00 0 +ATOM 113 H 1 1 -1.079 7.653 -4.862 0.00 0.00 0 +ATOM 114 H 1 1 -1.765 6.172 -5.041 0.00 0.00 0 +ATOM 115 O 1 1 1.124 5.190 -1.568 0.00 0.00 0 +ATOM 116 H 1 1 0.305 5.726 -1.611 0.00 0.00 0 +ATOM 117 H 1 1 1.104 5.129 -0.557 0.00 0.00 0 +ATOM 118 O 1 1 -1.111 6.489 -1.820 0.00 0.00 0 +ATOM 119 H 1 1 -1.166 7.554 -1.622 0.00 0.00 0 +ATOM 120 H 1 1 -0.818 6.542 -2.744 0.00 0.00 0 +ATOM 121 O 1 1 3.552 1.269 -5.026 0.00 0.00 0 +ATOM 122 H 1 1 3.465 0.247 -4.901 0.00 0.00 0 +ATOM 123 H 1 1 2.540 1.443 -4.795 0.00 0.00 0 +ATOM 124 O 1 1 5.781 2.846 -4.370 0.00 0.00 0 +ATOM 125 H 1 1 6.419 2.267 -4.896 0.00 0.00 0 +ATOM 126 H 1 1 4.937 2.510 -4.796 0.00 0.00 0 +ATOM 127 O 1 1 3.664 1.142 -1.130 0.00 0.00 0 +ATOM 128 H 1 1 2.792 1.473 -1.524 0.00 0.00 0 +ATOM 129 H 1 1 4.386 1.928 -1.413 0.00 0.00 0 +ATOM 130 O 1 1 5.588 2.819 -1.792 0.00 0.00 0 +ATOM 131 H 1 1 5.736 2.720 -2.760 0.00 0.00 0 +ATOM 132 H 1 1 5.700 3.794 -1.648 0.00 0.00 0 +ATOM 133 O 1 1 5.965 5.491 -5.271 0.00 0.00 0 +ATOM 134 H 1 1 6.775 6.147 -4.999 0.00 0.00 0 +ATOM 135 H 1 1 6.330 4.680 -4.937 0.00 0.00 0 +ATOM 136 O 1 1 3.408 6.423 -4.716 0.00 0.00 0 +ATOM 137 H 1 1 3.616 7.386 -4.951 0.00 0.00 0 +ATOM 138 H 1 1 4.266 6.231 -5.023 0.00 0.00 0 +ATOM 139 O 1 1 5.838 5.944 -0.977 0.00 0.00 0 +ATOM 140 H 1 1 6.688 6.343 -1.341 0.00 0.00 0 +ATOM 141 H 1 1 5.075 6.500 -1.426 0.00 0.00 0 +ATOM 142 O 1 1 3.534 6.883 -1.968 0.00 0.00 0 +ATOM 143 H 1 1 2.884 6.257 -1.511 0.00 0.00 0 +ATOM 144 H 1 1 3.510 6.572 -2.847 0.00 0.00 0 +ATOM 145 O 1 1 -5.891 -6.761 0.725 0.00 0.00 0 +ATOM 146 H 1 1 -6.648 -6.266 1.210 0.00 0.00 0 +ATOM 147 H 1 1 -5.823 -7.598 1.190 0.00 0.00 0 +ATOM 148 O 1 1 -3.730 -5.157 1.761 0.00 0.00 0 +ATOM 149 H 1 1 -4.430 -5.574 1.166 0.00 0.00 0 +ATOM 150 H 1 1 -2.935 -5.842 1.587 0.00 0.00 0 +ATOM 151 O 1 1 -5.760 -6.631 5.348 0.00 0.00 0 +ATOM 152 H 1 1 -5.646 -6.255 6.286 0.00 0.00 0 +ATOM 153 H 1 1 -6.294 -6.040 4.876 0.00 0.00 0 +ATOM 154 O 1 1 -3.677 -4.850 4.322 0.00 0.00 0 +ATOM 155 H 1 1 -3.665 -5.061 3.323 0.00 0.00 0 +ATOM 156 H 1 1 -4.340 -5.509 4.638 0.00 0.00 0 +ATOM 157 O 1 1 -3.432 -2.705 1.309 0.00 0.00 0 +ATOM 158 H 1 1 -3.348 -3.721 1.731 0.00 0.00 0 +ATOM 159 H 1 1 -2.715 -2.347 1.933 0.00 0.00 0 +ATOM 160 O 1 1 -5.621 -1.428 1.692 0.00 0.00 0 +ATOM 161 H 1 1 -4.731 -1.855 1.457 0.00 0.00 0 +ATOM 162 H 1 1 -5.504 -0.553 1.279 0.00 0.00 0 +ATOM 163 O 1 1 -3.520 -2.377 5.081 0.00 0.00 0 +ATOM 164 H 1 1 -3.618 -3.295 4.663 0.00 0.00 0 +ATOM 165 H 1 1 -2.607 -2.185 4.758 0.00 0.00 0 +ATOM 166 O 1 1 -5.783 -1.073 4.354 0.00 0.00 0 +ATOM 167 H 1 1 -5.789 -1.068 3.367 0.00 0.00 0 +ATOM 168 H 1 1 -4.867 -1.593 4.561 0.00 0.00 0 +ATOM 169 O 1 1 -1.664 -6.879 1.970 0.00 0.00 0 +ATOM 170 H 1 1 -0.744 -6.692 2.164 0.00 0.00 0 +ATOM 171 H 1 1 -1.664 -7.810 2.165 0.00 0.00 0 +ATOM 172 O 1 1 0.998 -5.493 1.980 0.00 0.00 0 +ATOM 173 H 1 1 1.140 -5.453 2.989 0.00 0.00 0 +ATOM 174 H 1 1 1.953 -5.782 1.828 0.00 0.00 0 +ATOM 175 O 1 1 -1.404 -6.250 5.138 0.00 0.00 0 +ATOM 176 H 1 1 -2.119 -5.747 4.694 0.00 0.00 0 +ATOM 177 H 1 1 -1.477 -7.215 4.930 0.00 0.00 0 +ATOM 178 O 1 1 1.039 -5.235 4.701 0.00 0.00 0 +ATOM 179 H 1 1 0.170 -5.592 4.970 0.00 0.00 0 +ATOM 180 H 1 1 1.100 -4.249 5.076 0.00 0.00 0 +ATOM 181 O 1 1 1.063 -2.920 1.298 0.00 0.00 0 +ATOM 182 H 1 1 1.123 -2.983 0.218 0.00 0.00 0 +ATOM 183 H 1 1 1.101 -3.906 1.591 0.00 0.00 0 +ATOM 184 O 1 1 -1.080 -1.666 2.134 0.00 0.00 0 +ATOM 185 H 1 1 -0.503 -2.299 1.797 0.00 0.00 0 +ATOM 186 H 1 1 -1.076 -0.782 1.646 0.00 0.00 0 +ATOM 187 O 1 1 0.995 -2.741 5.297 0.00 0.00 0 +ATOM 188 H 1 1 0.270 -2.187 4.967 0.00 0.00 0 +ATOM 189 H 1 1 1.724 -2.198 5.051 0.00 0.00 0 +ATOM 190 O 1 1 -0.883 -1.038 4.580 0.00 0.00 0 +ATOM 191 H 1 1 -0.898 -1.149 3.490 0.00 0.00 0 +ATOM 192 H 1 1 -0.896 -0.039 4.687 0.00 0.00 0 +ATOM 193 O 1 1 3.374 -6.567 1.284 0.00 0.00 0 +ATOM 194 H 1 1 4.237 -6.226 1.740 0.00 0.00 0 +ATOM 195 H 1 1 3.335 -7.453 1.609 0.00 0.00 0 +ATOM 196 O 1 1 5.612 -5.528 1.900 0.00 0.00 0 +ATOM 197 H 1 1 5.588 -5.222 2.858 0.00 0.00 0 +ATOM 198 H 1 1 5.581 -4.647 1.472 0.00 0.00 0 +ATOM 199 O 1 1 3.429 -6.185 5.185 0.00 0.00 0 +ATOM 200 H 1 1 2.444 -5.810 5.109 0.00 0.00 0 +ATOM 201 H 1 1 3.382 -7.145 5.011 0.00 0.00 0 +ATOM 202 O 1 1 5.534 -5.037 4.406 0.00 0.00 0 +ATOM 203 H 1 1 4.856 -5.555 4.876 0.00 0.00 0 +ATOM 204 H 1 1 5.390 -4.156 4.649 0.00 0.00 0 +ATOM 205 O 1 1 5.679 -3.015 1.308 0.00 0.00 0 +ATOM 206 H 1 1 6.332 -2.434 1.586 0.00 0.00 0 +ATOM 207 H 1 1 4.959 -2.416 1.653 0.00 0.00 0 +ATOM 208 O 1 1 3.338 -1.711 1.943 0.00 0.00 0 +ATOM 209 H 1 1 2.634 -2.428 1.827 0.00 0.00 0 +ATOM 210 H 1 1 2.948 -1.550 2.814 0.00 0.00 0 +ATOM 211 O 1 1 5.454 -2.146 5.327 0.00 0.00 0 +ATOM 212 H 1 1 5.675 -2.490 6.198 0.00 0.00 0 +ATOM 213 H 1 1 6.313 -1.756 4.960 0.00 0.00 0 +ATOM 214 O 1 1 2.948 -1.126 4.658 0.00 0.00 0 +ATOM 215 H 1 1 3.905 -1.367 4.990 0.00 0.00 0 +ATOM 216 H 1 1 2.885 -0.165 4.816 0.00 0.00 0 +ATOM 217 O 1 1 -5.570 1.134 1.164 0.00 0.00 0 +ATOM 218 H 1 1 -5.584 1.382 0.151 0.00 0.00 0 +ATOM 219 H 1 1 -6.333 1.621 1.475 0.00 0.00 0 +ATOM 220 O 1 1 -3.354 2.369 1.992 0.00 0.00 0 +ATOM 221 H 1 1 -4.150 1.780 1.729 0.00 0.00 0 +ATOM 222 H 1 1 -2.783 1.746 1.529 0.00 0.00 0 +ATOM 223 O 1 1 -5.720 1.444 5.047 0.00 0.00 0 +ATOM 224 H 1 1 -5.847 0.517 4.735 0.00 0.00 0 +ATOM 225 H 1 1 -6.450 1.807 4.649 0.00 0.00 0 +ATOM 226 O 1 1 -3.381 2.658 4.553 0.00 0.00 0 +ATOM 227 H 1 1 -3.394 2.400 3.568 0.00 0.00 0 +ATOM 228 H 1 1 -4.193 2.285 4.756 0.00 0.00 0 +ATOM 229 O 1 1 -3.563 4.986 1.409 0.00 0.00 0 +ATOM 230 H 1 1 -3.552 4.985 0.424 0.00 0.00 0 +ATOM 231 H 1 1 -3.561 3.987 1.671 0.00 0.00 0 +ATOM 232 O 1 1 -5.706 6.535 1.803 0.00 0.00 0 +ATOM 233 H 1 1 -4.850 6.051 1.575 0.00 0.00 0 +ATOM 234 H 1 1 -5.511 6.647 2.760 0.00 0.00 0 +ATOM 235 O 1 1 -3.287 5.236 5.412 0.00 0.00 0 +ATOM 236 H 1 1 -3.162 5.225 6.320 0.00 0.00 0 +ATOM 237 H 1 1 -3.225 4.162 5.056 0.00 0.00 0 +ATOM 238 O 1 1 -5.458 6.606 4.357 0.00 0.00 0 +ATOM 239 H 1 1 -5.617 7.408 4.933 0.00 0.00 0 +ATOM 240 H 1 1 -4.630 6.385 4.796 0.00 0.00 0 +ATOM 241 O 1 1 -1.244 0.770 1.324 0.00 0.00 0 +ATOM 242 H 1 1 -1.315 1.094 0.440 0.00 0.00 0 +ATOM 243 H 1 1 -0.448 1.215 1.578 0.00 0.00 0 +ATOM 244 O 1 1 0.913 2.187 1.904 0.00 0.00 0 +ATOM 245 H 1 1 1.133 2.416 2.862 0.00 0.00 0 +ATOM 246 H 1 1 1.673 1.766 1.642 0.00 0.00 0 +ATOM 247 O 1 1 -0.767 1.390 5.141 0.00 0.00 0 +ATOM 248 H 1 1 -1.572 1.936 4.816 0.00 0.00 0 +ATOM 249 H 1 1 -0.146 2.136 5.015 0.00 0.00 0 +ATOM 250 O 1 1 1.541 2.867 4.222 0.00 0.00 0 +ATOM 251 H 1 1 1.771 3.794 4.515 0.00 0.00 0 +ATOM 252 H 1 1 2.334 2.511 4.651 0.00 0.00 0 +ATOM 253 O 1 1 1.255 4.939 1.023 0.00 0.00 0 +ATOM 254 H 1 1 1.177 4.034 1.358 0.00 0.00 0 +ATOM 255 H 1 1 0.388 5.259 1.453 0.00 0.00 0 +ATOM 256 O 1 1 -1.066 6.053 2.009 0.00 0.00 0 +ATOM 257 H 1 1 -1.933 5.608 1.992 0.00 0.00 0 +ATOM 258 H 1 1 -1.245 6.275 3.047 0.00 0.00 0 +ATOM 259 O 1 1 1.526 5.197 5.414 0.00 0.00 0 +ATOM 260 H 1 1 1.515 4.840 6.401 0.00 0.00 0 +ATOM 261 H 1 1 2.131 5.935 5.319 0.00 0.00 0 +ATOM 262 O 1 1 -1.082 6.454 4.549 0.00 0.00 0 +ATOM 263 H 1 1 -1.744 5.909 5.124 0.00 0.00 0 +ATOM 264 H 1 1 -0.223 6.142 4.860 0.00 0.00 0 +ATOM 265 O 1 1 3.278 0.949 1.383 0.00 0.00 0 +ATOM 266 H 1 1 3.425 1.055 0.355 0.00 0.00 0 +ATOM 267 H 1 1 3.357 0.030 1.501 0.00 0.00 0 +ATOM 268 O 1 1 5.625 2.637 1.724 0.00 0.00 0 +ATOM 269 H 1 1 4.803 2.102 1.605 0.00 0.00 0 +ATOM 270 H 1 1 5.346 3.521 1.252 0.00 0.00 0 +ATOM 271 O 1 1 3.321 1.722 5.456 0.00 0.00 0 +ATOM 272 H 1 1 3.610 1.456 6.348 0.00 0.00 0 +ATOM 273 H 1 1 4.192 1.917 5.112 0.00 0.00 0 +ATOM 274 O 1 1 5.541 2.590 4.421 0.00 0.00 0 +ATOM 275 H 1 1 5.521 2.766 3.413 0.00 0.00 0 +ATOM 276 H 1 1 5.862 3.502 4.594 0.00 0.00 0 +ATOM 277 O 1 1 5.293 5.136 1.414 0.00 0.00 0 +ATOM 278 H 1 1 5.597 5.265 0.432 0.00 0.00 0 +ATOM 279 H 1 1 6.171 5.362 1.777 0.00 0.00 0 +ATOM 280 O 1 1 3.317 6.484 2.145 0.00 0.00 0 +ATOM 281 H 1 1 2.820 5.937 1.607 0.00 0.00 0 +ATOM 282 H 1 1 4.076 5.793 1.949 0.00 0.00 0 +ATOM 283 O 1 1 5.926 5.135 5.093 0.00 0.00 0 +ATOM 284 H 1 1 6.029 5.262 6.121 0.00 0.00 0 +ATOM 285 H 1 1 6.614 5.709 4.723 0.00 0.00 0 +ATOM 286 O 1 1 3.568 6.973 4.598 0.00 0.00 0 +ATOM 287 H 1 1 3.442 6.636 3.610 0.00 0.00 0 +ATOM 288 H 1 1 4.205 6.292 4.653 0.00 0.00 0 +END +TITLE Step: 210 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.898 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.520 -6.339 -4.955 0.00 0.00 0 +ATOM 2 H 1 1 -4.839 -5.674 -4.709 0.00 0.00 0 +ATOM 3 H 1 1 -6.298 -5.891 -4.676 0.00 0.00 0 +ATOM 4 O 1 1 -3.230 -4.860 -4.437 0.00 0.00 0 +ATOM 5 H 1 1 -3.120 -4.877 -3.485 0.00 0.00 0 +ATOM 6 H 1 1 -3.394 -3.935 -4.725 0.00 0.00 0 +ATOM 7 O 1 1 -5.374 -5.966 -1.562 0.00 0.00 0 +ATOM 8 H 1 1 -6.189 -5.736 -1.817 0.00 0.00 0 +ATOM 9 H 1 1 -5.702 -6.017 -0.629 0.00 0.00 0 +ATOM 10 O 1 1 -2.882 -5.214 -1.873 0.00 0.00 0 +ATOM 11 H 1 1 -3.728 -5.571 -1.570 0.00 0.00 0 +ATOM 12 H 1 1 -3.118 -4.284 -1.603 0.00 0.00 0 +ATOM 13 O 1 1 -3.342 -2.317 -5.106 0.00 0.00 0 +ATOM 14 H 1 1 -2.435 -1.899 -4.952 0.00 0.00 0 +ATOM 15 H 1 1 -3.369 -2.113 -6.029 0.00 0.00 0 +ATOM 16 O 1 1 -5.757 -1.754 -4.562 0.00 0.00 0 +ATOM 17 H 1 1 -4.818 -1.885 -4.670 0.00 0.00 0 +ATOM 18 H 1 1 -5.635 -1.491 -3.684 0.00 0.00 0 +ATOM 19 O 1 1 -3.222 -2.677 -1.296 0.00 0.00 0 +ATOM 20 H 1 1 -2.417 -2.165 -1.565 0.00 0.00 0 +ATOM 21 H 1 1 -3.153 -2.560 -0.332 0.00 0.00 0 +ATOM 22 O 1 1 -5.480 -1.411 -1.974 0.00 0.00 0 +ATOM 23 H 1 1 -4.780 -2.050 -1.627 0.00 0.00 0 +ATOM 24 H 1 1 -6.268 -1.987 -1.826 0.00 0.00 0 +ATOM 25 O 1 1 -1.363 -6.420 -5.195 0.00 0.00 0 +ATOM 26 H 1 1 -2.182 -5.961 -4.885 0.00 0.00 0 +ATOM 27 H 1 1 -1.407 -6.201 -6.108 0.00 0.00 0 +ATOM 28 O 1 1 1.040 -5.319 -4.694 0.00 0.00 0 +ATOM 29 H 1 1 0.182 -5.740 -4.907 0.00 0.00 0 +ATOM 30 H 1 1 0.911 -5.364 -3.702 0.00 0.00 0 +ATOM 31 O 1 1 -0.970 -6.616 -1.165 0.00 0.00 0 +ATOM 32 H 1 1 -1.774 -5.982 -1.455 0.00 0.00 0 +ATOM 33 H 1 1 -1.011 -6.587 -0.165 0.00 0.00 0 +ATOM 34 O 1 1 0.986 -5.248 -2.118 0.00 0.00 0 +ATOM 35 H 1 1 0.255 -5.949 -1.798 0.00 0.00 0 +ATOM 36 H 1 1 1.930 -5.617 -1.733 0.00 0.00 0 +ATOM 37 O 1 1 1.510 -2.460 -4.986 0.00 0.00 0 +ATOM 38 H 1 1 1.491 -3.491 -4.850 0.00 0.00 0 +ATOM 39 H 1 1 1.252 -2.495 -5.949 0.00 0.00 0 +ATOM 40 O 1 1 -1.016 -1.232 -4.676 0.00 0.00 0 +ATOM 41 H 1 1 -0.118 -1.569 -4.781 0.00 0.00 0 +ATOM 42 H 1 1 -0.978 -1.277 -3.676 0.00 0.00 0 +ATOM 43 O 1 1 1.076 -2.875 -1.260 0.00 0.00 0 +ATOM 44 H 1 1 1.087 -3.832 -1.784 0.00 0.00 0 +ATOM 45 H 1 1 1.792 -2.406 -1.707 0.00 0.00 0 +ATOM 46 O 1 1 -0.902 -1.186 -2.006 0.00 0.00 0 +ATOM 47 H 1 1 -0.152 -1.689 -1.673 0.00 0.00 0 +ATOM 48 H 1 1 -0.762 -0.353 -1.628 0.00 0.00 0 +ATOM 49 O 1 1 3.242 -6.607 -5.220 0.00 0.00 0 +ATOM 50 H 1 1 2.566 -5.978 -5.036 0.00 0.00 0 +ATOM 51 H 1 1 3.427 -6.372 -6.225 0.00 0.00 0 +ATOM 52 O 1 1 5.518 -5.389 -4.526 0.00 0.00 0 +ATOM 53 H 1 1 4.695 -5.668 -4.756 0.00 0.00 0 +ATOM 54 H 1 1 5.551 -4.377 -4.827 0.00 0.00 0 +ATOM 55 O 1 1 3.174 -6.302 -1.486 0.00 0.00 0 +ATOM 56 H 1 1 3.326 -7.258 -1.554 0.00 0.00 0 +ATOM 57 H 1 1 3.209 -6.154 -0.518 0.00 0.00 0 +ATOM 58 O 1 1 5.683 -5.363 -1.940 0.00 0.00 0 +ATOM 59 H 1 1 5.791 -5.511 -2.938 0.00 0.00 0 +ATOM 60 H 1 1 4.789 -5.669 -1.911 0.00 0.00 0 +ATOM 61 O 1 1 5.551 -2.946 -5.183 0.00 0.00 0 +ATOM 62 H 1 1 6.466 -2.346 -4.930 0.00 0.00 0 +ATOM 63 H 1 1 4.812 -2.279 -4.983 0.00 0.00 0 +ATOM 64 O 1 1 3.683 -1.258 -4.490 0.00 0.00 0 +ATOM 65 H 1 1 2.741 -1.906 -4.632 0.00 0.00 0 +ATOM 66 H 1 1 3.461 -1.312 -3.505 0.00 0.00 0 +ATOM 67 O 1 1 5.813 -2.747 -1.262 0.00 0.00 0 +ATOM 68 H 1 1 5.718 -3.762 -1.359 0.00 0.00 0 +ATOM 69 H 1 1 5.540 -2.707 -0.314 0.00 0.00 0 +ATOM 70 O 1 1 3.489 -1.475 -1.662 0.00 0.00 0 +ATOM 71 H 1 1 4.161 -1.719 -1.143 0.00 0.00 0 +ATOM 72 H 1 1 3.659 -0.498 -1.725 0.00 0.00 0 +ATOM 73 O 1 1 -5.919 1.420 -5.385 0.00 0.00 0 +ATOM 74 H 1 1 -6.189 0.517 -5.372 0.00 0.00 0 +ATOM 75 H 1 1 -5.851 1.436 -6.388 0.00 0.00 0 +ATOM 76 O 1 1 -3.734 2.706 -4.552 0.00 0.00 0 +ATOM 77 H 1 1 -4.516 2.327 -4.940 0.00 0.00 0 +ATOM 78 H 1 1 -2.961 2.054 -4.885 0.00 0.00 0 +ATOM 79 O 1 1 -5.627 1.423 -1.375 0.00 0.00 0 +ATOM 80 H 1 1 -5.626 0.528 -1.752 0.00 0.00 0 +ATOM 81 H 1 1 -6.458 1.800 -1.750 0.00 0.00 0 +ATOM 82 O 1 1 -3.293 2.551 -1.844 0.00 0.00 0 +ATOM 83 H 1 1 -3.295 2.495 -2.802 0.00 0.00 0 +ATOM 84 H 1 1 -4.189 2.151 -1.753 0.00 0.00 0 +ATOM 85 O 1 1 -3.363 5.368 -5.015 0.00 0.00 0 +ATOM 86 H 1 1 -3.699 4.562 -4.717 0.00 0.00 0 +ATOM 87 H 1 1 -4.097 5.649 -4.570 0.00 0.00 0 +ATOM 88 O 1 1 -5.664 6.815 -4.381 0.00 0.00 0 +ATOM 89 H 1 1 -5.568 7.685 -4.750 0.00 0.00 0 +ATOM 90 H 1 1 -5.546 6.955 -3.419 0.00 0.00 0 +ATOM 91 O 1 1 -3.375 5.139 -1.304 0.00 0.00 0 +ATOM 92 H 1 1 -3.134 4.160 -1.428 0.00 0.00 0 +ATOM 93 H 1 1 -2.494 5.569 -1.511 0.00 0.00 0 +ATOM 94 O 1 1 -5.379 6.837 -1.784 0.00 0.00 0 +ATOM 95 H 1 1 -5.158 7.692 -1.695 0.00 0.00 0 +ATOM 96 H 1 1 -4.532 6.381 -1.504 0.00 0.00 0 +ATOM 97 O 1 1 -1.669 1.290 -5.232 0.00 0.00 0 +ATOM 98 H 1 1 -1.681 0.274 -5.124 0.00 0.00 0 +ATOM 99 H 1 1 -1.512 1.289 -6.206 0.00 0.00 0 +ATOM 100 O 1 1 1.019 2.194 -4.829 0.00 0.00 0 +ATOM 101 H 1 1 0.111 2.045 -5.075 0.00 0.00 0 +ATOM 102 H 1 1 1.016 3.131 -5.045 0.00 0.00 0 +ATOM 103 O 1 1 -1.023 1.512 -1.077 0.00 0.00 0 +ATOM 104 H 1 1 -1.838 1.929 -1.488 0.00 0.00 0 +ATOM 105 H 1 1 -0.310 2.130 -1.373 0.00 0.00 0 +ATOM 106 O 1 1 1.341 2.658 -2.099 0.00 0.00 0 +ATOM 107 H 1 1 1.145 2.659 -3.077 0.00 0.00 0 +ATOM 108 H 1 1 1.285 3.700 -2.037 0.00 0.00 0 +ATOM 109 O 1 1 1.032 4.982 -4.843 0.00 0.00 0 +ATOM 110 H 1 1 0.349 5.783 -4.593 0.00 0.00 0 +ATOM 111 H 1 1 1.808 5.498 -4.585 0.00 0.00 0 +ATOM 112 O 1 1 -0.905 6.592 -4.635 0.00 0.00 0 +ATOM 113 H 1 1 -1.158 7.613 -4.794 0.00 0.00 0 +ATOM 114 H 1 1 -1.726 6.172 -4.967 0.00 0.00 0 +ATOM 115 O 1 1 1.140 5.160 -1.580 0.00 0.00 0 +ATOM 116 H 1 1 0.272 5.631 -1.653 0.00 0.00 0 +ATOM 117 H 1 1 1.116 5.138 -0.638 0.00 0.00 0 +ATOM 118 O 1 1 -1.099 6.504 -1.797 0.00 0.00 0 +ATOM 119 H 1 1 -1.130 7.418 -1.652 0.00 0.00 0 +ATOM 120 H 1 1 -0.818 6.462 -2.757 0.00 0.00 0 +ATOM 121 O 1 1 3.548 1.263 -4.992 0.00 0.00 0 +ATOM 122 H 1 1 3.473 0.257 -4.903 0.00 0.00 0 +ATOM 123 H 1 1 2.670 1.493 -4.910 0.00 0.00 0 +ATOM 124 O 1 1 5.780 2.835 -4.382 0.00 0.00 0 +ATOM 125 H 1 1 6.423 2.277 -4.860 0.00 0.00 0 +ATOM 126 H 1 1 4.927 2.532 -4.732 0.00 0.00 0 +ATOM 127 O 1 1 3.664 1.142 -1.144 0.00 0.00 0 +ATOM 128 H 1 1 2.923 1.503 -1.508 0.00 0.00 0 +ATOM 129 H 1 1 4.298 1.933 -1.370 0.00 0.00 0 +ATOM 130 O 1 1 5.566 2.809 -1.775 0.00 0.00 0 +ATOM 131 H 1 1 5.729 2.773 -2.751 0.00 0.00 0 +ATOM 132 H 1 1 5.667 3.800 -1.658 0.00 0.00 0 +ATOM 133 O 1 1 5.970 5.504 -5.250 0.00 0.00 0 +ATOM 134 H 1 1 6.692 6.145 -4.975 0.00 0.00 0 +ATOM 135 H 1 1 6.251 4.640 -4.850 0.00 0.00 0 +ATOM 136 O 1 1 3.408 6.431 -4.700 0.00 0.00 0 +ATOM 137 H 1 1 3.590 7.353 -4.956 0.00 0.00 0 +ATOM 138 H 1 1 4.277 6.132 -5.019 0.00 0.00 0 +ATOM 139 O 1 1 5.858 5.946 -0.989 0.00 0.00 0 +ATOM 140 H 1 1 6.690 6.393 -1.391 0.00 0.00 0 +ATOM 141 H 1 1 5.074 6.495 -1.398 0.00 0.00 0 +ATOM 142 O 1 1 3.525 6.857 -1.960 0.00 0.00 0 +ATOM 143 H 1 1 2.916 6.269 -1.535 0.00 0.00 0 +ATOM 144 H 1 1 3.455 6.471 -2.896 0.00 0.00 0 +ATOM 145 O 1 1 -5.888 -6.767 0.734 0.00 0.00 0 +ATOM 146 H 1 1 -6.663 -6.336 1.290 0.00 0.00 0 +ATOM 147 H 1 1 -5.873 -7.702 1.207 0.00 0.00 0 +ATOM 148 O 1 1 -3.728 -5.181 1.757 0.00 0.00 0 +ATOM 149 H 1 1 -4.415 -5.597 1.236 0.00 0.00 0 +ATOM 150 H 1 1 -2.946 -5.749 1.643 0.00 0.00 0 +ATOM 151 O 1 1 -5.757 -6.640 5.318 0.00 0.00 0 +ATOM 152 H 1 1 -5.659 -6.342 6.259 0.00 0.00 0 +ATOM 153 H 1 1 -6.392 -5.996 4.825 0.00 0.00 0 +ATOM 154 O 1 1 -3.664 -4.869 4.289 0.00 0.00 0 +ATOM 155 H 1 1 -3.677 -5.043 3.351 0.00 0.00 0 +ATOM 156 H 1 1 -4.309 -5.515 4.589 0.00 0.00 0 +ATOM 157 O 1 1 -3.429 -2.687 1.325 0.00 0.00 0 +ATOM 158 H 1 1 -3.423 -3.706 1.659 0.00 0.00 0 +ATOM 159 H 1 1 -2.742 -2.339 1.874 0.00 0.00 0 +ATOM 160 O 1 1 -5.624 -1.425 1.671 0.00 0.00 0 +ATOM 161 H 1 1 -4.746 -1.869 1.426 0.00 0.00 0 +ATOM 162 H 1 1 -5.518 -0.525 1.310 0.00 0.00 0 +ATOM 163 O 1 1 -3.523 -2.378 5.064 0.00 0.00 0 +ATOM 164 H 1 1 -3.538 -3.236 4.590 0.00 0.00 0 +ATOM 165 H 1 1 -2.664 -2.155 4.751 0.00 0.00 0 +ATOM 166 O 1 1 -5.779 -1.088 4.348 0.00 0.00 0 +ATOM 167 H 1 1 -5.804 -1.076 3.420 0.00 0.00 0 +ATOM 168 H 1 1 -4.943 -1.545 4.618 0.00 0.00 0 +ATOM 169 O 1 1 -1.646 -6.864 1.975 0.00 0.00 0 +ATOM 170 H 1 1 -0.723 -6.714 2.173 0.00 0.00 0 +ATOM 171 H 1 1 -1.598 -7.792 2.145 0.00 0.00 0 +ATOM 172 O 1 1 0.997 -5.493 1.939 0.00 0.00 0 +ATOM 173 H 1 1 1.078 -5.447 2.970 0.00 0.00 0 +ATOM 174 H 1 1 1.888 -5.785 1.811 0.00 0.00 0 +ATOM 175 O 1 1 -1.404 -6.231 5.136 0.00 0.00 0 +ATOM 176 H 1 1 -2.090 -5.672 4.635 0.00 0.00 0 +ATOM 177 H 1 1 -1.493 -7.221 4.945 0.00 0.00 0 +ATOM 178 O 1 1 1.052 -5.230 4.707 0.00 0.00 0 +ATOM 179 H 1 1 0.113 -5.610 4.887 0.00 0.00 0 +ATOM 180 H 1 1 1.159 -4.237 5.043 0.00 0.00 0 +ATOM 181 O 1 1 1.058 -2.946 1.281 0.00 0.00 0 +ATOM 182 H 1 1 1.108 -2.847 0.361 0.00 0.00 0 +ATOM 183 H 1 1 1.153 -3.829 1.574 0.00 0.00 0 +ATOM 184 O 1 1 -1.081 -1.672 2.126 0.00 0.00 0 +ATOM 185 H 1 1 -0.360 -2.214 1.697 0.00 0.00 0 +ATOM 186 H 1 1 -1.097 -0.748 1.587 0.00 0.00 0 +ATOM 187 O 1 1 1.006 -2.774 5.266 0.00 0.00 0 +ATOM 188 H 1 1 0.272 -2.131 4.915 0.00 0.00 0 +ATOM 189 H 1 1 1.667 -2.133 4.952 0.00 0.00 0 +ATOM 190 O 1 1 -0.905 -1.019 4.563 0.00 0.00 0 +ATOM 191 H 1 1 -0.951 -1.172 3.561 0.00 0.00 0 +ATOM 192 H 1 1 -0.891 -0.125 4.652 0.00 0.00 0 +ATOM 193 O 1 1 3.364 -6.556 1.296 0.00 0.00 0 +ATOM 194 H 1 1 4.214 -6.228 1.724 0.00 0.00 0 +ATOM 195 H 1 1 3.266 -7.498 1.666 0.00 0.00 0 +ATOM 196 O 1 1 5.622 -5.530 1.883 0.00 0.00 0 +ATOM 197 H 1 1 5.620 -5.312 2.858 0.00 0.00 0 +ATOM 198 H 1 1 5.706 -4.675 1.479 0.00 0.00 0 +ATOM 199 O 1 1 3.436 -6.187 5.160 0.00 0.00 0 +ATOM 200 H 1 1 2.432 -5.826 4.996 0.00 0.00 0 +ATOM 201 H 1 1 3.345 -7.172 4.863 0.00 0.00 0 +ATOM 202 O 1 1 5.534 -5.031 4.399 0.00 0.00 0 +ATOM 203 H 1 1 4.839 -5.584 4.827 0.00 0.00 0 +ATOM 204 H 1 1 5.296 -4.112 4.534 0.00 0.00 0 +ATOM 205 O 1 1 5.685 -3.022 1.318 0.00 0.00 0 +ATOM 206 H 1 1 6.461 -2.408 1.519 0.00 0.00 0 +ATOM 207 H 1 1 4.936 -2.469 1.563 0.00 0.00 0 +ATOM 208 O 1 1 3.316 -1.702 1.932 0.00 0.00 0 +ATOM 209 H 1 1 2.677 -2.403 1.778 0.00 0.00 0 +ATOM 210 H 1 1 2.980 -1.511 2.848 0.00 0.00 0 +ATOM 211 O 1 1 5.444 -2.150 5.270 0.00 0.00 0 +ATOM 212 H 1 1 5.602 -2.507 6.142 0.00 0.00 0 +ATOM 213 H 1 1 6.304 -1.762 4.974 0.00 0.00 0 +ATOM 214 O 1 1 2.956 -1.137 4.650 0.00 0.00 0 +ATOM 215 H 1 1 3.790 -1.414 5.057 0.00 0.00 0 +ATOM 216 H 1 1 2.954 -0.174 4.816 0.00 0.00 0 +ATOM 217 O 1 1 -5.562 1.141 1.167 0.00 0.00 0 +ATOM 218 H 1 1 -5.572 1.419 0.179 0.00 0.00 0 +ATOM 219 H 1 1 -6.387 1.671 1.391 0.00 0.00 0 +ATOM 220 O 1 1 -3.368 2.360 1.981 0.00 0.00 0 +ATOM 221 H 1 1 -4.159 1.820 1.695 0.00 0.00 0 +ATOM 222 H 1 1 -2.746 1.767 1.535 0.00 0.00 0 +ATOM 223 O 1 1 -5.715 1.444 5.016 0.00 0.00 0 +ATOM 224 H 1 1 -5.820 0.493 4.743 0.00 0.00 0 +ATOM 225 H 1 1 -6.567 1.792 4.684 0.00 0.00 0 +ATOM 226 O 1 1 -3.401 2.678 4.539 0.00 0.00 0 +ATOM 227 H 1 1 -3.355 2.450 3.491 0.00 0.00 0 +ATOM 228 H 1 1 -4.255 2.147 4.705 0.00 0.00 0 +ATOM 229 O 1 1 -3.566 4.985 1.428 0.00 0.00 0 +ATOM 230 H 1 1 -3.557 5.014 0.434 0.00 0.00 0 +ATOM 231 H 1 1 -3.543 4.012 1.688 0.00 0.00 0 +ATOM 232 O 1 1 -5.700 6.524 1.795 0.00 0.00 0 +ATOM 233 H 1 1 -4.828 6.071 1.533 0.00 0.00 0 +ATOM 234 H 1 1 -5.579 6.669 2.762 0.00 0.00 0 +ATOM 235 O 1 1 -3.276 5.221 5.399 0.00 0.00 0 +ATOM 236 H 1 1 -3.156 5.270 6.381 0.00 0.00 0 +ATOM 237 H 1 1 -3.265 4.272 5.070 0.00 0.00 0 +ATOM 238 O 1 1 -5.460 6.610 4.357 0.00 0.00 0 +ATOM 239 H 1 1 -5.617 7.325 4.931 0.00 0.00 0 +ATOM 240 H 1 1 -4.603 6.435 4.634 0.00 0.00 0 +ATOM 241 O 1 1 -1.245 0.774 1.331 0.00 0.00 0 +ATOM 242 H 1 1 -1.329 1.139 0.352 0.00 0.00 0 +ATOM 243 H 1 1 -0.366 1.133 1.504 0.00 0.00 0 +ATOM 244 O 1 1 0.902 2.198 1.888 0.00 0.00 0 +ATOM 245 H 1 1 1.065 2.399 2.827 0.00 0.00 0 +ATOM 246 H 1 1 1.736 1.759 1.632 0.00 0.00 0 +ATOM 247 O 1 1 -0.770 1.404 5.081 0.00 0.00 0 +ATOM 248 H 1 1 -1.564 1.826 4.812 0.00 0.00 0 +ATOM 249 H 1 1 -0.170 2.132 5.003 0.00 0.00 0 +ATOM 250 O 1 1 1.527 2.871 4.204 0.00 0.00 0 +ATOM 251 H 1 1 1.690 3.787 4.489 0.00 0.00 0 +ATOM 252 H 1 1 2.318 2.466 4.634 0.00 0.00 0 +ATOM 253 O 1 1 1.255 4.938 1.030 0.00 0.00 0 +ATOM 254 H 1 1 1.143 4.006 1.275 0.00 0.00 0 +ATOM 255 H 1 1 0.488 5.333 1.351 0.00 0.00 0 +ATOM 256 O 1 1 -1.077 6.041 1.999 0.00 0.00 0 +ATOM 257 H 1 1 -1.914 5.610 1.913 0.00 0.00 0 +ATOM 258 H 1 1 -1.256 6.263 2.991 0.00 0.00 0 +ATOM 259 O 1 1 1.518 5.191 5.385 0.00 0.00 0 +ATOM 260 H 1 1 1.490 4.992 6.268 0.00 0.00 0 +ATOM 261 H 1 1 2.205 5.993 5.343 0.00 0.00 0 +ATOM 262 O 1 1 -1.097 6.449 4.538 0.00 0.00 0 +ATOM 263 H 1 1 -1.666 5.940 5.070 0.00 0.00 0 +ATOM 264 H 1 1 -0.218 6.138 4.910 0.00 0.00 0 +ATOM 265 O 1 1 3.268 0.975 1.392 0.00 0.00 0 +ATOM 266 H 1 1 3.402 0.993 0.365 0.00 0.00 0 +ATOM 267 H 1 1 3.337 -0.040 1.581 0.00 0.00 0 +ATOM 268 O 1 1 5.628 2.636 1.720 0.00 0.00 0 +ATOM 269 H 1 1 4.861 2.097 1.619 0.00 0.00 0 +ATOM 270 H 1 1 5.401 3.488 1.257 0.00 0.00 0 +ATOM 271 O 1 1 3.337 1.708 5.419 0.00 0.00 0 +ATOM 272 H 1 1 3.604 1.444 6.379 0.00 0.00 0 +ATOM 273 H 1 1 4.232 1.978 5.034 0.00 0.00 0 +ATOM 274 O 1 1 5.543 2.594 4.410 0.00 0.00 0 +ATOM 275 H 1 1 5.538 2.700 3.431 0.00 0.00 0 +ATOM 276 H 1 1 5.803 3.508 4.605 0.00 0.00 0 +ATOM 277 O 1 1 5.281 5.118 1.417 0.00 0.00 0 +ATOM 278 H 1 1 5.616 5.286 0.504 0.00 0.00 0 +ATOM 279 H 1 1 6.176 5.455 1.789 0.00 0.00 0 +ATOM 280 O 1 1 3.307 6.482 2.108 0.00 0.00 0 +ATOM 281 H 1 1 2.760 5.892 1.585 0.00 0.00 0 +ATOM 282 H 1 1 4.189 5.769 2.005 0.00 0.00 0 +ATOM 283 O 1 1 5.921 5.168 5.067 0.00 0.00 0 +ATOM 284 H 1 1 6.044 5.235 6.089 0.00 0.00 0 +ATOM 285 H 1 1 6.599 5.705 4.686 0.00 0.00 0 +ATOM 286 O 1 1 3.555 6.967 4.560 0.00 0.00 0 +ATOM 287 H 1 1 3.448 6.670 3.631 0.00 0.00 0 +ATOM 288 H 1 1 4.218 6.325 4.649 0.00 0.00 0 +END +TITLE Step: 220 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.852 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.528 -6.342 -4.952 0.00 0.00 0 +ATOM 2 H 1 1 -4.868 -5.690 -4.757 0.00 0.00 0 +ATOM 3 H 1 1 -6.293 -5.897 -4.622 0.00 0.00 0 +ATOM 4 O 1 1 -3.221 -4.856 -4.442 0.00 0.00 0 +ATOM 5 H 1 1 -3.138 -4.900 -3.416 0.00 0.00 0 +ATOM 6 H 1 1 -3.409 -3.894 -4.659 0.00 0.00 0 +ATOM 7 O 1 1 -5.356 -5.965 -1.569 0.00 0.00 0 +ATOM 8 H 1 1 -6.361 -5.690 -1.832 0.00 0.00 0 +ATOM 9 H 1 1 -5.708 -6.041 -0.592 0.00 0.00 0 +ATOM 10 O 1 1 -2.892 -5.213 -1.850 0.00 0.00 0 +ATOM 11 H 1 1 -3.786 -5.640 -1.661 0.00 0.00 0 +ATOM 12 H 1 1 -3.130 -4.283 -1.574 0.00 0.00 0 +ATOM 13 O 1 1 -3.347 -2.299 -5.072 0.00 0.00 0 +ATOM 14 H 1 1 -2.440 -1.868 -4.883 0.00 0.00 0 +ATOM 15 H 1 1 -3.395 -2.010 -6.018 0.00 0.00 0 +ATOM 16 O 1 1 -5.768 -1.733 -4.566 0.00 0.00 0 +ATOM 17 H 1 1 -4.727 -1.858 -4.709 0.00 0.00 0 +ATOM 18 H 1 1 -5.576 -1.490 -3.711 0.00 0.00 0 +ATOM 19 O 1 1 -3.232 -2.670 -1.288 0.00 0.00 0 +ATOM 20 H 1 1 -2.404 -2.249 -1.571 0.00 0.00 0 +ATOM 21 H 1 1 -3.175 -2.620 -0.293 0.00 0.00 0 +ATOM 22 O 1 1 -5.491 -1.404 -1.971 0.00 0.00 0 +ATOM 23 H 1 1 -4.826 -2.049 -1.626 0.00 0.00 0 +ATOM 24 H 1 1 -6.301 -1.902 -1.839 0.00 0.00 0 +ATOM 25 O 1 1 -1.352 -6.439 -5.173 0.00 0.00 0 +ATOM 26 H 1 1 -2.191 -5.953 -4.852 0.00 0.00 0 +ATOM 27 H 1 1 -1.356 -6.179 -6.113 0.00 0.00 0 +ATOM 28 O 1 1 1.021 -5.304 -4.682 0.00 0.00 0 +ATOM 29 H 1 1 0.254 -5.776 -4.943 0.00 0.00 0 +ATOM 30 H 1 1 0.963 -5.331 -3.655 0.00 0.00 0 +ATOM 31 O 1 1 -0.979 -6.618 -1.155 0.00 0.00 0 +ATOM 32 H 1 1 -1.736 -5.955 -1.485 0.00 0.00 0 +ATOM 33 H 1 1 -1.050 -6.546 -0.265 0.00 0.00 0 +ATOM 34 O 1 1 1.007 -5.253 -2.099 0.00 0.00 0 +ATOM 35 H 1 1 0.333 -5.944 -1.696 0.00 0.00 0 +ATOM 36 H 1 1 1.891 -5.675 -1.691 0.00 0.00 0 +ATOM 37 O 1 1 1.511 -2.465 -4.949 0.00 0.00 0 +ATOM 38 H 1 1 1.519 -3.447 -4.849 0.00 0.00 0 +ATOM 39 H 1 1 1.371 -2.481 -5.892 0.00 0.00 0 +ATOM 40 O 1 1 -1.021 -1.226 -4.663 0.00 0.00 0 +ATOM 41 H 1 1 -0.146 -1.499 -4.735 0.00 0.00 0 +ATOM 42 H 1 1 -1.030 -1.289 -3.691 0.00 0.00 0 +ATOM 43 O 1 1 1.077 -2.883 -1.265 0.00 0.00 0 +ATOM 44 H 1 1 1.155 -3.739 -1.768 0.00 0.00 0 +ATOM 45 H 1 1 1.876 -2.447 -1.657 0.00 0.00 0 +ATOM 46 O 1 1 -0.897 -1.194 -2.005 0.00 0.00 0 +ATOM 47 H 1 1 -0.036 -1.773 -1.586 0.00 0.00 0 +ATOM 48 H 1 1 -0.736 -0.362 -1.581 0.00 0.00 0 +ATOM 49 O 1 1 3.251 -6.580 -5.191 0.00 0.00 0 +ATOM 50 H 1 1 2.500 -5.961 -5.007 0.00 0.00 0 +ATOM 51 H 1 1 3.390 -6.434 -6.170 0.00 0.00 0 +ATOM 52 O 1 1 5.540 -5.376 -4.518 0.00 0.00 0 +ATOM 53 H 1 1 4.556 -5.649 -4.778 0.00 0.00 0 +ATOM 54 H 1 1 5.548 -4.419 -4.771 0.00 0.00 0 +ATOM 55 O 1 1 3.182 -6.294 -1.498 0.00 0.00 0 +ATOM 56 H 1 1 3.370 -7.256 -1.570 0.00 0.00 0 +ATOM 57 H 1 1 3.177 -6.173 -0.554 0.00 0.00 0 +ATOM 58 O 1 1 5.700 -5.366 -1.924 0.00 0.00 0 +ATOM 59 H 1 1 5.826 -5.460 -2.835 0.00 0.00 0 +ATOM 60 H 1 1 4.753 -5.665 -1.862 0.00 0.00 0 +ATOM 61 O 1 1 5.560 -2.959 -5.163 0.00 0.00 0 +ATOM 62 H 1 1 6.405 -2.422 -4.942 0.00 0.00 0 +ATOM 63 H 1 1 4.735 -2.360 -4.880 0.00 0.00 0 +ATOM 64 O 1 1 3.654 -1.263 -4.479 0.00 0.00 0 +ATOM 65 H 1 1 2.772 -1.784 -4.618 0.00 0.00 0 +ATOM 66 H 1 1 3.495 -1.274 -3.530 0.00 0.00 0 +ATOM 67 O 1 1 5.829 -2.756 -1.262 0.00 0.00 0 +ATOM 68 H 1 1 5.711 -3.771 -1.427 0.00 0.00 0 +ATOM 69 H 1 1 5.573 -2.791 -0.314 0.00 0.00 0 +ATOM 70 O 1 1 3.489 -1.472 -1.667 0.00 0.00 0 +ATOM 71 H 1 1 4.187 -1.720 -1.072 0.00 0.00 0 +ATOM 72 H 1 1 3.657 -0.524 -1.762 0.00 0.00 0 +ATOM 73 O 1 1 -5.922 1.426 -5.368 0.00 0.00 0 +ATOM 74 H 1 1 -6.213 0.481 -5.303 0.00 0.00 0 +ATOM 75 H 1 1 -5.831 1.510 -6.327 0.00 0.00 0 +ATOM 76 O 1 1 -3.732 2.703 -4.540 0.00 0.00 0 +ATOM 77 H 1 1 -4.481 2.333 -4.962 0.00 0.00 0 +ATOM 78 H 1 1 -2.977 2.119 -4.886 0.00 0.00 0 +ATOM 79 O 1 1 -5.634 1.439 -1.372 0.00 0.00 0 +ATOM 80 H 1 1 -5.630 0.523 -1.699 0.00 0.00 0 +ATOM 81 H 1 1 -6.431 1.826 -1.779 0.00 0.00 0 +ATOM 82 O 1 1 -3.286 2.543 -1.815 0.00 0.00 0 +ATOM 83 H 1 1 -3.237 2.617 -2.827 0.00 0.00 0 +ATOM 84 H 1 1 -4.187 2.130 -1.660 0.00 0.00 0 +ATOM 85 O 1 1 -3.340 5.375 -4.990 0.00 0.00 0 +ATOM 86 H 1 1 -3.777 4.443 -4.724 0.00 0.00 0 +ATOM 87 H 1 1 -4.137 5.676 -4.556 0.00 0.00 0 +ATOM 88 O 1 1 -5.653 6.801 -4.379 0.00 0.00 0 +ATOM 89 H 1 1 -5.467 7.647 -4.753 0.00 0.00 0 +ATOM 90 H 1 1 -5.535 6.992 -3.475 0.00 0.00 0 +ATOM 91 O 1 1 -3.371 5.152 -1.295 0.00 0.00 0 +ATOM 92 H 1 1 -3.159 4.228 -1.438 0.00 0.00 0 +ATOM 93 H 1 1 -2.560 5.522 -1.511 0.00 0.00 0 +ATOM 94 O 1 1 -5.374 6.830 -1.790 0.00 0.00 0 +ATOM 95 H 1 1 -5.149 7.792 -1.680 0.00 0.00 0 +ATOM 96 H 1 1 -4.497 6.339 -1.516 0.00 0.00 0 +ATOM 97 O 1 1 -1.688 1.296 -5.197 0.00 0.00 0 +ATOM 98 H 1 1 -1.695 0.328 -5.146 0.00 0.00 0 +ATOM 99 H 1 1 -1.470 1.272 -6.196 0.00 0.00 0 +ATOM 100 O 1 1 1.020 2.202 -4.819 0.00 0.00 0 +ATOM 101 H 1 1 0.040 2.036 -5.073 0.00 0.00 0 +ATOM 102 H 1 1 1.098 3.169 -5.024 0.00 0.00 0 +ATOM 103 O 1 1 -1.007 1.496 -1.094 0.00 0.00 0 +ATOM 104 H 1 1 -1.850 1.969 -1.431 0.00 0.00 0 +ATOM 105 H 1 1 -0.306 2.168 -1.231 0.00 0.00 0 +ATOM 106 O 1 1 1.360 2.658 -2.087 0.00 0.00 0 +ATOM 107 H 1 1 1.174 2.621 -3.050 0.00 0.00 0 +ATOM 108 H 1 1 1.352 3.690 -1.994 0.00 0.00 0 +ATOM 109 O 1 1 1.011 4.989 -4.795 0.00 0.00 0 +ATOM 110 H 1 1 0.379 5.714 -4.575 0.00 0.00 0 +ATOM 111 H 1 1 1.841 5.449 -4.567 0.00 0.00 0 +ATOM 112 O 1 1 -0.899 6.596 -4.609 0.00 0.00 0 +ATOM 113 H 1 1 -1.198 7.482 -4.724 0.00 0.00 0 +ATOM 114 H 1 1 -1.692 6.177 -4.880 0.00 0.00 0 +ATOM 115 O 1 1 1.154 5.130 -1.600 0.00 0.00 0 +ATOM 116 H 1 1 0.254 5.532 -1.697 0.00 0.00 0 +ATOM 117 H 1 1 1.151 5.124 -0.615 0.00 0.00 0 +ATOM 118 O 1 1 -1.086 6.508 -1.782 0.00 0.00 0 +ATOM 119 H 1 1 -1.083 7.439 -1.659 0.00 0.00 0 +ATOM 120 H 1 1 -0.863 6.418 -2.740 0.00 0.00 0 +ATOM 121 O 1 1 3.553 1.253 -4.962 0.00 0.00 0 +ATOM 122 H 1 1 3.522 0.293 -4.889 0.00 0.00 0 +ATOM 123 H 1 1 2.636 1.588 -5.001 0.00 0.00 0 +ATOM 124 O 1 1 5.778 2.827 -4.396 0.00 0.00 0 +ATOM 125 H 1 1 6.459 2.268 -4.833 0.00 0.00 0 +ATOM 126 H 1 1 4.914 2.527 -4.663 0.00 0.00 0 +ATOM 127 O 1 1 3.672 1.140 -1.156 0.00 0.00 0 +ATOM 128 H 1 1 2.900 1.611 -1.551 0.00 0.00 0 +ATOM 129 H 1 1 4.207 1.872 -1.308 0.00 0.00 0 +ATOM 130 O 1 1 5.544 2.805 -1.758 0.00 0.00 0 +ATOM 131 H 1 1 5.694 2.844 -2.762 0.00 0.00 0 +ATOM 132 H 1 1 5.623 3.734 -1.657 0.00 0.00 0 +ATOM 133 O 1 1 5.970 5.515 -5.235 0.00 0.00 0 +ATOM 134 H 1 1 6.639 6.118 -4.915 0.00 0.00 0 +ATOM 135 H 1 1 6.138 4.647 -4.774 0.00 0.00 0 +ATOM 136 O 1 1 3.411 6.439 -4.689 0.00 0.00 0 +ATOM 137 H 1 1 3.510 7.362 -4.959 0.00 0.00 0 +ATOM 138 H 1 1 4.286 5.998 -5.014 0.00 0.00 0 +ATOM 139 O 1 1 5.876 5.949 -1.007 0.00 0.00 0 +ATOM 140 H 1 1 6.658 6.412 -1.395 0.00 0.00 0 +ATOM 141 H 1 1 5.151 6.442 -1.323 0.00 0.00 0 +ATOM 142 O 1 1 3.519 6.828 -1.959 0.00 0.00 0 +ATOM 143 H 1 1 2.902 6.254 -1.550 0.00 0.00 0 +ATOM 144 H 1 1 3.404 6.423 -2.903 0.00 0.00 0 +ATOM 145 O 1 1 -5.887 -6.775 0.754 0.00 0.00 0 +ATOM 146 H 1 1 -6.639 -6.464 1.301 0.00 0.00 0 +ATOM 147 H 1 1 -5.924 -7.751 1.162 0.00 0.00 0 +ATOM 148 O 1 1 -3.726 -5.201 1.758 0.00 0.00 0 +ATOM 149 H 1 1 -4.425 -5.668 1.289 0.00 0.00 0 +ATOM 150 H 1 1 -2.940 -5.705 1.694 0.00 0.00 0 +ATOM 151 O 1 1 -5.756 -6.642 5.288 0.00 0.00 0 +ATOM 152 H 1 1 -5.706 -6.454 6.223 0.00 0.00 0 +ATOM 153 H 1 1 -6.461 -6.018 4.875 0.00 0.00 0 +ATOM 154 O 1 1 -3.647 -4.887 4.264 0.00 0.00 0 +ATOM 155 H 1 1 -3.710 -5.035 3.305 0.00 0.00 0 +ATOM 156 H 1 1 -4.281 -5.530 4.563 0.00 0.00 0 +ATOM 157 O 1 1 -3.428 -2.677 1.342 0.00 0.00 0 +ATOM 158 H 1 1 -3.530 -3.606 1.525 0.00 0.00 0 +ATOM 159 H 1 1 -2.697 -2.310 1.836 0.00 0.00 0 +ATOM 160 O 1 1 -5.631 -1.428 1.651 0.00 0.00 0 +ATOM 161 H 1 1 -4.793 -1.878 1.404 0.00 0.00 0 +ATOM 162 H 1 1 -5.520 -0.472 1.345 0.00 0.00 0 +ATOM 163 O 1 1 -3.526 -2.377 5.050 0.00 0.00 0 +ATOM 164 H 1 1 -3.488 -3.213 4.570 0.00 0.00 0 +ATOM 165 H 1 1 -2.662 -2.092 4.765 0.00 0.00 0 +ATOM 166 O 1 1 -5.775 -1.103 4.355 0.00 0.00 0 +ATOM 167 H 1 1 -5.782 -1.125 3.367 0.00 0.00 0 +ATOM 168 H 1 1 -5.005 -1.509 4.656 0.00 0.00 0 +ATOM 169 O 1 1 -1.629 -6.849 1.980 0.00 0.00 0 +ATOM 170 H 1 1 -0.684 -6.702 2.171 0.00 0.00 0 +ATOM 171 H 1 1 -1.542 -7.833 2.093 0.00 0.00 0 +ATOM 172 O 1 1 0.994 -5.488 1.913 0.00 0.00 0 +ATOM 173 H 1 1 0.989 -5.428 2.859 0.00 0.00 0 +ATOM 174 H 1 1 1.888 -5.835 1.737 0.00 0.00 0 +ATOM 175 O 1 1 -1.405 -6.215 5.136 0.00 0.00 0 +ATOM 176 H 1 1 -2.036 -5.674 4.620 0.00 0.00 0 +ATOM 177 H 1 1 -1.519 -7.150 4.955 0.00 0.00 0 +ATOM 178 O 1 1 1.067 -5.232 4.715 0.00 0.00 0 +ATOM 179 H 1 1 0.115 -5.560 4.826 0.00 0.00 0 +ATOM 180 H 1 1 1.139 -4.263 4.993 0.00 0.00 0 +ATOM 181 O 1 1 1.054 -2.961 1.279 0.00 0.00 0 +ATOM 182 H 1 1 1.098 -2.765 0.336 0.00 0.00 0 +ATOM 183 H 1 1 1.181 -3.873 1.512 0.00 0.00 0 +ATOM 184 O 1 1 -1.084 -1.675 2.114 0.00 0.00 0 +ATOM 185 H 1 1 -0.209 -2.102 1.600 0.00 0.00 0 +ATOM 186 H 1 1 -1.119 -0.794 1.597 0.00 0.00 0 +ATOM 187 O 1 1 1.010 -2.798 5.236 0.00 0.00 0 +ATOM 188 H 1 1 0.291 -2.136 4.910 0.00 0.00 0 +ATOM 189 H 1 1 1.683 -2.052 4.854 0.00 0.00 0 +ATOM 190 O 1 1 -0.926 -1.021 4.549 0.00 0.00 0 +ATOM 191 H 1 1 -1.018 -1.192 3.646 0.00 0.00 0 +ATOM 192 H 1 1 -0.864 0.001 4.649 0.00 0.00 0 +ATOM 193 O 1 1 3.347 -6.547 1.313 0.00 0.00 0 +ATOM 194 H 1 1 4.187 -6.254 1.668 0.00 0.00 0 +ATOM 195 H 1 1 3.243 -7.506 1.693 0.00 0.00 0 +ATOM 196 O 1 1 5.635 -5.540 1.871 0.00 0.00 0 +ATOM 197 H 1 1 5.656 -5.386 2.864 0.00 0.00 0 +ATOM 198 H 1 1 5.820 -4.602 1.491 0.00 0.00 0 +ATOM 199 O 1 1 3.435 -6.188 5.141 0.00 0.00 0 +ATOM 200 H 1 1 2.508 -5.880 4.890 0.00 0.00 0 +ATOM 201 H 1 1 3.324 -7.166 4.738 0.00 0.00 0 +ATOM 202 O 1 1 5.541 -5.026 4.394 0.00 0.00 0 +ATOM 203 H 1 1 4.766 -5.591 4.790 0.00 0.00 0 +ATOM 204 H 1 1 5.178 -4.063 4.457 0.00 0.00 0 +ATOM 205 O 1 1 5.693 -3.026 1.328 0.00 0.00 0 +ATOM 206 H 1 1 6.574 -2.405 1.453 0.00 0.00 0 +ATOM 207 H 1 1 4.888 -2.502 1.507 0.00 0.00 0 +ATOM 208 O 1 1 3.295 -1.692 1.928 0.00 0.00 0 +ATOM 209 H 1 1 2.679 -2.370 1.693 0.00 0.00 0 +ATOM 210 H 1 1 3.043 -1.473 2.861 0.00 0.00 0 +ATOM 211 O 1 1 5.434 -2.151 5.213 0.00 0.00 0 +ATOM 212 H 1 1 5.544 -2.543 6.144 0.00 0.00 0 +ATOM 213 H 1 1 6.291 -1.776 5.015 0.00 0.00 0 +ATOM 214 O 1 1 2.959 -1.144 4.646 0.00 0.00 0 +ATOM 215 H 1 1 3.710 -1.470 5.121 0.00 0.00 0 +ATOM 216 H 1 1 3.032 -0.197 4.827 0.00 0.00 0 +ATOM 217 O 1 1 -5.556 1.155 1.170 0.00 0.00 0 +ATOM 218 H 1 1 -5.564 1.398 0.237 0.00 0.00 0 +ATOM 219 H 1 1 -6.407 1.695 1.314 0.00 0.00 0 +ATOM 220 O 1 1 -3.383 2.348 1.969 0.00 0.00 0 +ATOM 221 H 1 1 -4.181 1.888 1.679 0.00 0.00 0 +ATOM 222 H 1 1 -2.664 1.784 1.564 0.00 0.00 0 +ATOM 223 O 1 1 -5.711 1.442 4.990 0.00 0.00 0 +ATOM 224 H 1 1 -5.787 0.471 4.750 0.00 0.00 0 +ATOM 225 H 1 1 -6.704 1.805 4.703 0.00 0.00 0 +ATOM 226 O 1 1 -3.421 2.692 4.525 0.00 0.00 0 +ATOM 227 H 1 1 -3.318 2.556 3.520 0.00 0.00 0 +ATOM 228 H 1 1 -4.279 2.069 4.670 0.00 0.00 0 +ATOM 229 O 1 1 -3.569 4.985 1.448 0.00 0.00 0 +ATOM 230 H 1 1 -3.568 5.016 0.473 0.00 0.00 0 +ATOM 231 H 1 1 -3.526 4.060 1.674 0.00 0.00 0 +ATOM 232 O 1 1 -5.691 6.517 1.784 0.00 0.00 0 +ATOM 233 H 1 1 -4.851 6.086 1.552 0.00 0.00 0 +ATOM 234 H 1 1 -5.634 6.648 2.785 0.00 0.00 0 +ATOM 235 O 1 1 -3.261 5.209 5.385 0.00 0.00 0 +ATOM 236 H 1 1 -3.194 5.274 6.467 0.00 0.00 0 +ATOM 237 H 1 1 -3.317 4.358 5.136 0.00 0.00 0 +ATOM 238 O 1 1 -5.467 6.612 4.355 0.00 0.00 0 +ATOM 239 H 1 1 -5.637 7.366 4.979 0.00 0.00 0 +ATOM 240 H 1 1 -4.465 6.424 4.529 0.00 0.00 0 +ATOM 241 O 1 1 -1.253 0.776 1.334 0.00 0.00 0 +ATOM 242 H 1 1 -1.294 1.157 0.316 0.00 0.00 0 +ATOM 243 H 1 1 -0.252 1.116 1.450 0.00 0.00 0 +ATOM 244 O 1 1 0.888 2.208 1.868 0.00 0.00 0 +ATOM 245 H 1 1 1.029 2.404 2.848 0.00 0.00 0 +ATOM 246 H 1 1 1.829 1.734 1.653 0.00 0.00 0 +ATOM 247 O 1 1 -0.775 1.424 5.032 0.00 0.00 0 +ATOM 248 H 1 1 -1.623 1.757 4.783 0.00 0.00 0 +ATOM 249 H 1 1 -0.127 2.142 4.967 0.00 0.00 0 +ATOM 250 O 1 1 1.509 2.877 4.188 0.00 0.00 0 +ATOM 251 H 1 1 1.584 3.794 4.477 0.00 0.00 0 +ATOM 252 H 1 1 2.313 2.380 4.662 0.00 0.00 0 +ATOM 253 O 1 1 1.266 4.936 1.032 0.00 0.00 0 +ATOM 254 H 1 1 1.098 3.976 1.216 0.00 0.00 0 +ATOM 255 H 1 1 0.467 5.444 1.313 0.00 0.00 0 +ATOM 256 O 1 1 -1.088 6.032 1.997 0.00 0.00 0 +ATOM 257 H 1 1 -1.947 5.587 1.794 0.00 0.00 0 +ATOM 258 H 1 1 -1.203 6.205 2.909 0.00 0.00 0 +ATOM 259 O 1 1 1.517 5.193 5.349 0.00 0.00 0 +ATOM 260 H 1 1 1.447 5.128 6.306 0.00 0.00 0 +ATOM 261 H 1 1 2.182 5.945 5.372 0.00 0.00 0 +ATOM 262 O 1 1 -1.102 6.448 4.531 0.00 0.00 0 +ATOM 263 H 1 1 -1.684 5.916 5.049 0.00 0.00 0 +ATOM 264 H 1 1 -0.276 6.156 4.941 0.00 0.00 0 +ATOM 265 O 1 1 3.260 0.995 1.398 0.00 0.00 0 +ATOM 266 H 1 1 3.378 0.918 0.436 0.00 0.00 0 +ATOM 267 H 1 1 3.308 -0.020 1.640 0.00 0.00 0 +ATOM 268 O 1 1 5.636 2.633 1.718 0.00 0.00 0 +ATOM 269 H 1 1 4.852 2.071 1.617 0.00 0.00 0 +ATOM 270 H 1 1 5.452 3.451 1.313 0.00 0.00 0 +ATOM 271 O 1 1 3.357 1.691 5.387 0.00 0.00 0 +ATOM 272 H 1 1 3.568 1.470 6.372 0.00 0.00 0 +ATOM 273 H 1 1 4.260 2.047 4.968 0.00 0.00 0 +ATOM 274 O 1 1 5.546 2.598 4.402 0.00 0.00 0 +ATOM 275 H 1 1 5.557 2.625 3.455 0.00 0.00 0 +ATOM 276 H 1 1 5.722 3.560 4.640 0.00 0.00 0 +ATOM 277 O 1 1 5.282 5.106 1.424 0.00 0.00 0 +ATOM 278 H 1 1 5.608 5.340 0.532 0.00 0.00 0 +ATOM 279 H 1 1 6.111 5.526 1.779 0.00 0.00 0 +ATOM 280 O 1 1 3.305 6.474 2.072 0.00 0.00 0 +ATOM 281 H 1 1 2.632 5.841 1.543 0.00 0.00 0 +ATOM 282 H 1 1 4.191 5.854 2.013 0.00 0.00 0 +ATOM 283 O 1 1 5.909 5.197 5.048 0.00 0.00 0 +ATOM 284 H 1 1 6.043 5.234 5.994 0.00 0.00 0 +ATOM 285 H 1 1 6.659 5.738 4.662 0.00 0.00 0 +ATOM 286 O 1 1 3.537 6.961 4.529 0.00 0.00 0 +ATOM 287 H 1 1 3.413 6.747 3.591 0.00 0.00 0 +ATOM 288 H 1 1 4.316 6.315 4.712 0.00 0.00 0 +END +TITLE Step: 230 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.820 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.531 -6.346 -4.956 0.00 0.00 0 +ATOM 2 H 1 1 -4.831 -5.685 -4.797 0.00 0.00 0 +ATOM 3 H 1 1 -6.377 -5.883 -4.573 0.00 0.00 0 +ATOM 4 O 1 1 -3.216 -4.855 -4.453 0.00 0.00 0 +ATOM 5 H 1 1 -3.151 -4.908 -3.428 0.00 0.00 0 +ATOM 6 H 1 1 -3.388 -3.877 -4.571 0.00 0.00 0 +ATOM 7 O 1 1 -5.346 -5.959 -1.577 0.00 0.00 0 +ATOM 8 H 1 1 -6.432 -5.675 -1.816 0.00 0.00 0 +ATOM 9 H 1 1 -5.653 -6.112 -0.600 0.00 0.00 0 +ATOM 10 O 1 1 -2.907 -5.212 -1.829 0.00 0.00 0 +ATOM 11 H 1 1 -3.853 -5.688 -1.763 0.00 0.00 0 +ATOM 12 H 1 1 -3.134 -4.282 -1.562 0.00 0.00 0 +ATOM 13 O 1 1 -3.350 -2.276 -5.045 0.00 0.00 0 +ATOM 14 H 1 1 -2.471 -1.864 -4.829 0.00 0.00 0 +ATOM 15 H 1 1 -3.415 -1.968 -6.014 0.00 0.00 0 +ATOM 16 O 1 1 -5.774 -1.713 -4.583 0.00 0.00 0 +ATOM 17 H 1 1 -4.731 -1.866 -4.780 0.00 0.00 0 +ATOM 18 H 1 1 -5.524 -1.447 -3.559 0.00 0.00 0 +ATOM 19 O 1 1 -3.244 -2.668 -1.281 0.00 0.00 0 +ATOM 20 H 1 1 -2.381 -2.305 -1.580 0.00 0.00 0 +ATOM 21 H 1 1 -3.211 -2.668 -0.277 0.00 0.00 0 +ATOM 22 O 1 1 -5.502 -1.392 -1.974 0.00 0.00 0 +ATOM 23 H 1 1 -4.859 -2.016 -1.638 0.00 0.00 0 +ATOM 24 H 1 1 -6.379 -1.840 -1.828 0.00 0.00 0 +ATOM 25 O 1 1 -1.344 -6.458 -5.152 0.00 0.00 0 +ATOM 26 H 1 1 -2.153 -5.918 -4.851 0.00 0.00 0 +ATOM 27 H 1 1 -1.329 -6.162 -6.166 0.00 0.00 0 +ATOM 28 O 1 1 1.010 -5.285 -4.673 0.00 0.00 0 +ATOM 29 H 1 1 0.236 -5.835 -4.984 0.00 0.00 0 +ATOM 30 H 1 1 1.000 -5.296 -3.660 0.00 0.00 0 +ATOM 31 O 1 1 -0.985 -6.620 -1.157 0.00 0.00 0 +ATOM 32 H 1 1 -1.677 -5.968 -1.489 0.00 0.00 0 +ATOM 33 H 1 1 -1.119 -6.481 -0.203 0.00 0.00 0 +ATOM 34 O 1 1 1.024 -5.264 -2.077 0.00 0.00 0 +ATOM 35 H 1 1 0.428 -5.868 -1.624 0.00 0.00 0 +ATOM 36 H 1 1 1.806 -5.721 -1.734 0.00 0.00 0 +ATOM 37 O 1 1 1.510 -2.474 -4.914 0.00 0.00 0 +ATOM 38 H 1 1 1.507 -3.407 -4.842 0.00 0.00 0 +ATOM 39 H 1 1 1.442 -2.485 -5.904 0.00 0.00 0 +ATOM 40 O 1 1 -1.033 -1.219 -4.656 0.00 0.00 0 +ATOM 41 H 1 1 -0.069 -1.469 -4.726 0.00 0.00 0 +ATOM 42 H 1 1 -1.081 -1.290 -3.671 0.00 0.00 0 +ATOM 43 O 1 1 1.081 -2.879 -1.273 0.00 0.00 0 +ATOM 44 H 1 1 1.173 -3.695 -1.740 0.00 0.00 0 +ATOM 45 H 1 1 1.949 -2.495 -1.579 0.00 0.00 0 +ATOM 46 O 1 1 -0.878 -1.216 -2.002 0.00 0.00 0 +ATOM 47 H 1 1 -0.058 -1.797 -1.587 0.00 0.00 0 +ATOM 48 H 1 1 -0.727 -0.298 -1.525 0.00 0.00 0 +ATOM 49 O 1 1 3.265 -6.552 -5.167 0.00 0.00 0 +ATOM 50 H 1 1 2.420 -5.972 -4.988 0.00 0.00 0 +ATOM 51 H 1 1 3.327 -6.493 -6.130 0.00 0.00 0 +ATOM 52 O 1 1 5.557 -5.367 -4.515 0.00 0.00 0 +ATOM 53 H 1 1 4.537 -5.643 -4.794 0.00 0.00 0 +ATOM 54 H 1 1 5.523 -4.428 -4.754 0.00 0.00 0 +ATOM 55 O 1 1 3.191 -6.286 -1.511 0.00 0.00 0 +ATOM 56 H 1 1 3.412 -7.282 -1.604 0.00 0.00 0 +ATOM 57 H 1 1 3.189 -6.216 -0.524 0.00 0.00 0 +ATOM 58 O 1 1 5.715 -5.368 -1.900 0.00 0.00 0 +ATOM 59 H 1 1 5.827 -5.428 -2.889 0.00 0.00 0 +ATOM 60 H 1 1 4.739 -5.670 -1.822 0.00 0.00 0 +ATOM 61 O 1 1 5.565 -2.964 -5.147 0.00 0.00 0 +ATOM 62 H 1 1 6.329 -2.486 -4.944 0.00 0.00 0 +ATOM 63 H 1 1 4.769 -2.452 -4.791 0.00 0.00 0 +ATOM 64 O 1 1 3.623 -1.270 -4.470 0.00 0.00 0 +ATOM 65 H 1 1 2.797 -1.643 -4.641 0.00 0.00 0 +ATOM 66 H 1 1 3.555 -1.231 -3.530 0.00 0.00 0 +ATOM 67 O 1 1 5.842 -2.770 -1.263 0.00 0.00 0 +ATOM 68 H 1 1 5.728 -3.691 -1.514 0.00 0.00 0 +ATOM 69 H 1 1 5.662 -2.894 -0.315 0.00 0.00 0 +ATOM 70 O 1 1 3.480 -1.470 -1.677 0.00 0.00 0 +ATOM 71 H 1 1 4.260 -1.743 -1.003 0.00 0.00 0 +ATOM 72 H 1 1 3.667 -0.519 -1.749 0.00 0.00 0 +ATOM 73 O 1 1 -5.927 1.428 -5.351 0.00 0.00 0 +ATOM 74 H 1 1 -6.210 0.488 -5.242 0.00 0.00 0 +ATOM 75 H 1 1 -5.799 1.577 -6.340 0.00 0.00 0 +ATOM 76 O 1 1 -3.725 2.707 -4.528 0.00 0.00 0 +ATOM 77 H 1 1 -4.517 2.271 -5.009 0.00 0.00 0 +ATOM 78 H 1 1 -3.001 2.196 -4.878 0.00 0.00 0 +ATOM 79 O 1 1 -5.640 1.456 -1.372 0.00 0.00 0 +ATOM 80 H 1 1 -5.643 0.508 -1.650 0.00 0.00 0 +ATOM 81 H 1 1 -6.413 1.834 -1.780 0.00 0.00 0 +ATOM 82 O 1 1 -3.279 2.537 -1.789 0.00 0.00 0 +ATOM 83 H 1 1 -3.229 2.707 -2.796 0.00 0.00 0 +ATOM 84 H 1 1 -4.172 2.123 -1.585 0.00 0.00 0 +ATOM 85 O 1 1 -3.323 5.375 -4.967 0.00 0.00 0 +ATOM 86 H 1 1 -3.717 4.373 -4.778 0.00 0.00 0 +ATOM 87 H 1 1 -4.203 5.798 -4.545 0.00 0.00 0 +ATOM 88 O 1 1 -5.639 6.781 -4.385 0.00 0.00 0 +ATOM 89 H 1 1 -5.368 7.716 -4.776 0.00 0.00 0 +ATOM 90 H 1 1 -5.527 7.037 -3.421 0.00 0.00 0 +ATOM 91 O 1 1 -3.376 5.166 -1.283 0.00 0.00 0 +ATOM 92 H 1 1 -3.206 4.241 -1.472 0.00 0.00 0 +ATOM 93 H 1 1 -2.512 5.551 -1.533 0.00 0.00 0 +ATOM 94 O 1 1 -5.363 6.825 -1.797 0.00 0.00 0 +ATOM 95 H 1 1 -5.140 7.873 -1.645 0.00 0.00 0 +ATOM 96 H 1 1 -4.558 6.312 -1.547 0.00 0.00 0 +ATOM 97 O 1 1 -1.705 1.303 -5.179 0.00 0.00 0 +ATOM 98 H 1 1 -1.670 0.358 -5.127 0.00 0.00 0 +ATOM 99 H 1 1 -1.434 1.267 -6.103 0.00 0.00 0 +ATOM 100 O 1 1 1.017 2.212 -4.818 0.00 0.00 0 +ATOM 101 H 1 1 0.062 2.030 -5.031 0.00 0.00 0 +ATOM 102 H 1 1 1.155 3.184 -4.987 0.00 0.00 0 +ATOM 103 O 1 1 -0.993 1.482 -1.111 0.00 0.00 0 +ATOM 104 H 1 1 -1.832 1.975 -1.367 0.00 0.00 0 +ATOM 105 H 1 1 -0.306 2.157 -1.121 0.00 0.00 0 +ATOM 106 O 1 1 1.377 2.658 -2.079 0.00 0.00 0 +ATOM 107 H 1 1 1.211 2.551 -3.011 0.00 0.00 0 +ATOM 108 H 1 1 1.415 3.619 -1.946 0.00 0.00 0 +ATOM 109 O 1 1 0.997 4.991 -4.754 0.00 0.00 0 +ATOM 110 H 1 1 0.364 5.649 -4.574 0.00 0.00 0 +ATOM 111 H 1 1 1.872 5.413 -4.555 0.00 0.00 0 +ATOM 112 O 1 1 -0.893 6.598 -4.585 0.00 0.00 0 +ATOM 113 H 1 1 -1.234 7.458 -4.686 0.00 0.00 0 +ATOM 114 H 1 1 -1.740 6.145 -4.831 0.00 0.00 0 +ATOM 115 O 1 1 1.168 5.100 -1.621 0.00 0.00 0 +ATOM 116 H 1 1 0.257 5.444 -1.733 0.00 0.00 0 +ATOM 117 H 1 1 1.206 5.104 -0.577 0.00 0.00 0 +ATOM 118 O 1 1 -1.073 6.502 -1.773 0.00 0.00 0 +ATOM 119 H 1 1 -1.026 7.586 -1.647 0.00 0.00 0 +ATOM 120 H 1 1 -0.937 6.425 -2.716 0.00 0.00 0 +ATOM 121 O 1 1 3.561 1.249 -4.941 0.00 0.00 0 +ATOM 122 H 1 1 3.567 0.280 -4.850 0.00 0.00 0 +ATOM 123 H 1 1 2.549 1.647 -5.058 0.00 0.00 0 +ATOM 124 O 1 1 5.778 2.828 -4.406 0.00 0.00 0 +ATOM 125 H 1 1 6.501 2.244 -4.825 0.00 0.00 0 +ATOM 126 H 1 1 4.886 2.459 -4.640 0.00 0.00 0 +ATOM 127 O 1 1 3.669 1.134 -1.170 0.00 0.00 0 +ATOM 128 H 1 1 2.852 1.697 -1.583 0.00 0.00 0 +ATOM 129 H 1 1 4.264 1.894 -1.266 0.00 0.00 0 +ATOM 130 O 1 1 5.525 2.803 -1.749 0.00 0.00 0 +ATOM 131 H 1 1 5.635 2.891 -2.738 0.00 0.00 0 +ATOM 132 H 1 1 5.581 3.724 -1.604 0.00 0.00 0 +ATOM 133 O 1 1 5.961 5.516 -5.227 0.00 0.00 0 +ATOM 134 H 1 1 6.680 6.123 -4.813 0.00 0.00 0 +ATOM 135 H 1 1 6.025 4.711 -4.716 0.00 0.00 0 +ATOM 136 O 1 1 3.418 6.439 -4.685 0.00 0.00 0 +ATOM 137 H 1 1 3.438 7.417 -4.973 0.00 0.00 0 +ATOM 138 H 1 1 4.223 5.926 -4.987 0.00 0.00 0 +ATOM 139 O 1 1 5.897 5.945 -1.024 0.00 0.00 0 +ATOM 140 H 1 1 6.652 6.414 -1.394 0.00 0.00 0 +ATOM 141 H 1 1 5.155 6.445 -1.286 0.00 0.00 0 +ATOM 142 O 1 1 3.513 6.796 -1.965 0.00 0.00 0 +ATOM 143 H 1 1 2.832 6.206 -1.551 0.00 0.00 0 +ATOM 144 H 1 1 3.370 6.461 -2.841 0.00 0.00 0 +ATOM 145 O 1 1 -5.885 -6.789 0.778 0.00 0.00 0 +ATOM 146 H 1 1 -6.640 -6.571 1.296 0.00 0.00 0 +ATOM 147 H 1 1 -5.940 -7.731 1.059 0.00 0.00 0 +ATOM 148 O 1 1 -3.725 -5.215 1.761 0.00 0.00 0 +ATOM 149 H 1 1 -4.431 -5.785 1.332 0.00 0.00 0 +ATOM 150 H 1 1 -2.868 -5.767 1.728 0.00 0.00 0 +ATOM 151 O 1 1 -5.753 -6.641 5.255 0.00 0.00 0 +ATOM 152 H 1 1 -5.767 -6.541 6.239 0.00 0.00 0 +ATOM 153 H 1 1 -6.485 -6.092 5.026 0.00 0.00 0 +ATOM 154 O 1 1 -3.629 -4.904 4.247 0.00 0.00 0 +ATOM 155 H 1 1 -3.752 -5.033 3.222 0.00 0.00 0 +ATOM 156 H 1 1 -4.281 -5.563 4.561 0.00 0.00 0 +ATOM 157 O 1 1 -3.434 -2.661 1.355 0.00 0.00 0 +ATOM 158 H 1 1 -3.613 -3.587 1.424 0.00 0.00 0 +ATOM 159 H 1 1 -2.584 -2.308 1.835 0.00 0.00 0 +ATOM 160 O 1 1 -5.646 -1.431 1.633 0.00 0.00 0 +ATOM 161 H 1 1 -4.808 -1.878 1.385 0.00 0.00 0 +ATOM 162 H 1 1 -5.514 -0.446 1.393 0.00 0.00 0 +ATOM 163 O 1 1 -3.526 -2.373 5.041 0.00 0.00 0 +ATOM 164 H 1 1 -3.471 -3.254 4.589 0.00 0.00 0 +ATOM 165 H 1 1 -2.637 -2.007 4.802 0.00 0.00 0 +ATOM 166 O 1 1 -5.781 -1.112 4.365 0.00 0.00 0 +ATOM 167 H 1 1 -5.723 -1.222 3.329 0.00 0.00 0 +ATOM 168 H 1 1 -4.943 -1.559 4.694 0.00 0.00 0 +ATOM 169 O 1 1 -1.608 -6.838 1.987 0.00 0.00 0 +ATOM 170 H 1 1 -0.677 -6.648 2.151 0.00 0.00 0 +ATOM 171 H 1 1 -1.505 -7.822 2.019 0.00 0.00 0 +ATOM 172 O 1 1 0.991 -5.485 1.890 0.00 0.00 0 +ATOM 173 H 1 1 0.911 -5.395 2.817 0.00 0.00 0 +ATOM 174 H 1 1 1.917 -5.910 1.656 0.00 0.00 0 +ATOM 175 O 1 1 -1.403 -6.196 5.139 0.00 0.00 0 +ATOM 176 H 1 1 -2.019 -5.711 4.615 0.00 0.00 0 +ATOM 177 H 1 1 -1.576 -7.102 4.939 0.00 0.00 0 +ATOM 178 O 1 1 1.081 -5.240 4.722 0.00 0.00 0 +ATOM 179 H 1 1 0.159 -5.471 4.804 0.00 0.00 0 +ATOM 180 H 1 1 1.058 -4.275 4.961 0.00 0.00 0 +ATOM 181 O 1 1 1.050 -2.965 1.287 0.00 0.00 0 +ATOM 182 H 1 1 1.092 -2.772 0.217 0.00 0.00 0 +ATOM 183 H 1 1 1.179 -4.011 1.409 0.00 0.00 0 +ATOM 184 O 1 1 -1.082 -1.684 2.095 0.00 0.00 0 +ATOM 185 H 1 1 -0.177 -1.965 1.625 0.00 0.00 0 +ATOM 186 H 1 1 -1.163 -0.850 1.663 0.00 0.00 0 +ATOM 187 O 1 1 1.017 -2.804 5.205 0.00 0.00 0 +ATOM 188 H 1 1 0.316 -2.222 4.957 0.00 0.00 0 +ATOM 189 H 1 1 1.687 -2.077 4.826 0.00 0.00 0 +ATOM 190 O 1 1 -0.944 -1.027 4.549 0.00 0.00 0 +ATOM 191 H 1 1 -1.093 -1.220 3.571 0.00 0.00 0 +ATOM 192 H 1 1 -0.827 0.100 4.655 0.00 0.00 0 +ATOM 193 O 1 1 3.321 -6.544 1.333 0.00 0.00 0 +ATOM 194 H 1 1 4.235 -6.267 1.615 0.00 0.00 0 +ATOM 195 H 1 1 3.265 -7.457 1.685 0.00 0.00 0 +ATOM 196 O 1 1 5.653 -5.550 1.858 0.00 0.00 0 +ATOM 197 H 1 1 5.695 -5.416 2.853 0.00 0.00 0 +ATOM 198 H 1 1 5.900 -4.559 1.569 0.00 0.00 0 +ATOM 199 O 1 1 3.431 -6.193 5.124 0.00 0.00 0 +ATOM 200 H 1 1 2.582 -5.902 4.818 0.00 0.00 0 +ATOM 201 H 1 1 3.344 -7.090 4.686 0.00 0.00 0 +ATOM 202 O 1 1 5.545 -5.020 4.392 0.00 0.00 0 +ATOM 203 H 1 1 4.710 -5.551 4.737 0.00 0.00 0 +ATOM 204 H 1 1 5.115 -4.133 4.398 0.00 0.00 0 +ATOM 205 O 1 1 5.710 -3.025 1.337 0.00 0.00 0 +ATOM 206 H 1 1 6.555 -2.449 1.400 0.00 0.00 0 +ATOM 207 H 1 1 4.865 -2.504 1.500 0.00 0.00 0 +ATOM 208 O 1 1 3.279 -1.678 1.927 0.00 0.00 0 +ATOM 209 H 1 1 2.614 -2.350 1.623 0.00 0.00 0 +ATOM 210 H 1 1 3.118 -1.467 2.853 0.00 0.00 0 +ATOM 211 O 1 1 5.419 -2.153 5.169 0.00 0.00 0 +ATOM 212 H 1 1 5.504 -2.562 6.103 0.00 0.00 0 +ATOM 213 H 1 1 6.320 -1.782 5.042 0.00 0.00 0 +ATOM 214 O 1 1 2.955 -1.149 4.646 0.00 0.00 0 +ATOM 215 H 1 1 3.709 -1.545 5.186 0.00 0.00 0 +ATOM 216 H 1 1 3.111 -0.217 4.848 0.00 0.00 0 +ATOM 217 O 1 1 -5.555 1.172 1.177 0.00 0.00 0 +ATOM 218 H 1 1 -5.541 1.349 0.225 0.00 0.00 0 +ATOM 219 H 1 1 -6.373 1.677 1.274 0.00 0.00 0 +ATOM 220 O 1 1 -3.390 2.337 1.956 0.00 0.00 0 +ATOM 221 H 1 1 -4.234 1.926 1.658 0.00 0.00 0 +ATOM 222 H 1 1 -2.609 1.794 1.631 0.00 0.00 0 +ATOM 223 O 1 1 -5.715 1.439 4.965 0.00 0.00 0 +ATOM 224 H 1 1 -5.754 0.463 4.760 0.00 0.00 0 +ATOM 225 H 1 1 -6.705 1.773 4.751 0.00 0.00 0 +ATOM 226 O 1 1 -3.446 2.699 4.515 0.00 0.00 0 +ATOM 227 H 1 1 -3.305 2.690 3.591 0.00 0.00 0 +ATOM 228 H 1 1 -4.220 2.101 4.634 0.00 0.00 0 +ATOM 229 O 1 1 -3.570 4.991 1.467 0.00 0.00 0 +ATOM 230 H 1 1 -3.589 4.990 0.511 0.00 0.00 0 +ATOM 231 H 1 1 -3.509 4.049 1.660 0.00 0.00 0 +ATOM 232 O 1 1 -5.689 6.514 1.777 0.00 0.00 0 +ATOM 233 H 1 1 -4.856 6.073 1.614 0.00 0.00 0 +ATOM 234 H 1 1 -5.660 6.593 2.788 0.00 0.00 0 +ATOM 235 O 1 1 -3.246 5.213 5.384 0.00 0.00 0 +ATOM 236 H 1 1 -3.273 5.250 6.456 0.00 0.00 0 +ATOM 237 H 1 1 -3.388 4.215 5.180 0.00 0.00 0 +ATOM 238 O 1 1 -5.469 6.612 4.357 0.00 0.00 0 +ATOM 239 H 1 1 -5.629 7.444 4.999 0.00 0.00 0 +ATOM 240 H 1 1 -4.426 6.404 4.456 0.00 0.00 0 +ATOM 241 O 1 1 -1.253 0.783 1.330 0.00 0.00 0 +ATOM 242 H 1 1 -1.245 1.110 0.368 0.00 0.00 0 +ATOM 243 H 1 1 -0.265 1.123 1.431 0.00 0.00 0 +ATOM 244 O 1 1 0.886 2.212 1.841 0.00 0.00 0 +ATOM 245 H 1 1 1.012 2.424 2.866 0.00 0.00 0 +ATOM 246 H 1 1 1.813 1.767 1.717 0.00 0.00 0 +ATOM 247 O 1 1 -0.781 1.445 4.997 0.00 0.00 0 +ATOM 248 H 1 1 -1.712 1.760 4.723 0.00 0.00 0 +ATOM 249 H 1 1 -0.089 2.158 4.902 0.00 0.00 0 +ATOM 250 O 1 1 1.491 2.879 4.177 0.00 0.00 0 +ATOM 251 H 1 1 1.497 3.823 4.507 0.00 0.00 0 +ATOM 252 H 1 1 2.252 2.332 4.684 0.00 0.00 0 +ATOM 253 O 1 1 1.278 4.935 1.030 0.00 0.00 0 +ATOM 254 H 1 1 1.045 3.978 1.180 0.00 0.00 0 +ATOM 255 H 1 1 0.431 5.500 1.316 0.00 0.00 0 +ATOM 256 O 1 1 -1.100 6.026 1.989 0.00 0.00 0 +ATOM 257 H 1 1 -1.965 5.576 1.701 0.00 0.00 0 +ATOM 258 H 1 1 -1.151 6.134 2.959 0.00 0.00 0 +ATOM 259 O 1 1 1.516 5.205 5.322 0.00 0.00 0 +ATOM 260 H 1 1 1.373 5.232 6.397 0.00 0.00 0 +ATOM 261 H 1 1 2.126 5.860 5.367 0.00 0.00 0 +ATOM 262 O 1 1 -1.100 6.453 4.528 0.00 0.00 0 +ATOM 263 H 1 1 -1.782 5.845 5.046 0.00 0.00 0 +ATOM 264 H 1 1 -0.332 6.180 4.960 0.00 0.00 0 +ATOM 265 O 1 1 3.252 1.008 1.412 0.00 0.00 0 +ATOM 266 H 1 1 3.366 0.847 0.469 0.00 0.00 0 +ATOM 267 H 1 1 3.260 0.099 1.660 0.00 0.00 0 +ATOM 268 O 1 1 5.651 2.617 1.722 0.00 0.00 0 +ATOM 269 H 1 1 4.824 2.066 1.599 0.00 0.00 0 +ATOM 270 H 1 1 5.460 3.512 1.360 0.00 0.00 0 +ATOM 271 O 1 1 3.383 1.671 5.360 0.00 0.00 0 +ATOM 272 H 1 1 3.542 1.535 6.309 0.00 0.00 0 +ATOM 273 H 1 1 4.235 2.089 4.966 0.00 0.00 0 +ATOM 274 O 1 1 5.552 2.604 4.408 0.00 0.00 0 +ATOM 275 H 1 1 5.586 2.587 3.401 0.00 0.00 0 +ATOM 276 H 1 1 5.632 3.604 4.655 0.00 0.00 0 +ATOM 277 O 1 1 5.290 5.099 1.433 0.00 0.00 0 +ATOM 278 H 1 1 5.572 5.395 0.505 0.00 0.00 0 +ATOM 279 H 1 1 6.032 5.572 1.765 0.00 0.00 0 +ATOM 280 O 1 1 3.299 6.458 2.038 0.00 0.00 0 +ATOM 281 H 1 1 2.585 5.850 1.577 0.00 0.00 0 +ATOM 282 H 1 1 4.094 5.969 1.959 0.00 0.00 0 +ATOM 283 O 1 1 5.897 5.224 5.024 0.00 0.00 0 +ATOM 284 H 1 1 6.050 5.266 5.968 0.00 0.00 0 +ATOM 285 H 1 1 6.713 5.741 4.690 0.00 0.00 0 +ATOM 286 O 1 1 3.526 6.950 4.511 0.00 0.00 0 +ATOM 287 H 1 1 3.367 6.805 3.490 0.00 0.00 0 +ATOM 288 H 1 1 4.343 6.360 4.762 0.00 0.00 0 +END +TITLE Step: 240 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.784 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.537 -6.346 -4.956 0.00 0.00 0 +ATOM 2 H 1 1 -4.789 -5.677 -4.828 0.00 0.00 0 +ATOM 3 H 1 1 -6.413 -5.908 -4.583 0.00 0.00 0 +ATOM 4 O 1 1 -3.215 -4.854 -4.456 0.00 0.00 0 +ATOM 5 H 1 1 -3.148 -4.910 -3.507 0.00 0.00 0 +ATOM 6 H 1 1 -3.345 -3.879 -4.498 0.00 0.00 0 +ATOM 7 O 1 1 -5.350 -5.951 -1.586 0.00 0.00 0 +ATOM 8 H 1 1 -6.337 -5.687 -1.749 0.00 0.00 0 +ATOM 9 H 1 1 -5.548 -6.202 -0.650 0.00 0.00 0 +ATOM 10 O 1 1 -2.926 -5.212 -1.811 0.00 0.00 0 +ATOM 11 H 1 1 -3.865 -5.659 -1.853 0.00 0.00 0 +ATOM 12 H 1 1 -3.143 -4.280 -1.558 0.00 0.00 0 +ATOM 13 O 1 1 -3.357 -2.249 -5.020 0.00 0.00 0 +ATOM 14 H 1 1 -2.481 -1.869 -4.794 0.00 0.00 0 +ATOM 15 H 1 1 -3.420 -2.004 -5.952 0.00 0.00 0 +ATOM 16 O 1 1 -5.769 -1.689 -4.589 0.00 0.00 0 +ATOM 17 H 1 1 -4.836 -1.907 -4.852 0.00 0.00 0 +ATOM 18 H 1 1 -5.544 -1.441 -3.531 0.00 0.00 0 +ATOM 19 O 1 1 -3.254 -2.670 -1.274 0.00 0.00 0 +ATOM 20 H 1 1 -2.372 -2.330 -1.550 0.00 0.00 0 +ATOM 21 H 1 1 -3.249 -2.687 -0.293 0.00 0.00 0 +ATOM 22 O 1 1 -5.518 -1.377 -1.979 0.00 0.00 0 +ATOM 23 H 1 1 -4.849 -2.002 -1.639 0.00 0.00 0 +ATOM 24 H 1 1 -6.431 -1.795 -1.788 0.00 0.00 0 +ATOM 25 O 1 1 -1.335 -6.478 -5.133 0.00 0.00 0 +ATOM 26 H 1 1 -2.081 -5.876 -4.872 0.00 0.00 0 +ATOM 27 H 1 1 -1.327 -6.192 -6.138 0.00 0.00 0 +ATOM 28 O 1 1 1.004 -5.266 -4.666 0.00 0.00 0 +ATOM 29 H 1 1 0.209 -5.864 -4.974 0.00 0.00 0 +ATOM 30 H 1 1 0.989 -5.266 -3.691 0.00 0.00 0 +ATOM 31 O 1 1 -0.989 -6.626 -1.155 0.00 0.00 0 +ATOM 32 H 1 1 -1.654 -5.981 -1.496 0.00 0.00 0 +ATOM 33 H 1 1 -1.188 -6.416 -0.149 0.00 0.00 0 +ATOM 34 O 1 1 1.035 -5.272 -2.055 0.00 0.00 0 +ATOM 35 H 1 1 0.449 -5.802 -1.554 0.00 0.00 0 +ATOM 36 H 1 1 1.809 -5.786 -1.802 0.00 0.00 0 +ATOM 37 O 1 1 1.508 -2.477 -4.883 0.00 0.00 0 +ATOM 38 H 1 1 1.467 -3.457 -4.809 0.00 0.00 0 +ATOM 39 H 1 1 1.476 -2.500 -5.894 0.00 0.00 0 +ATOM 40 O 1 1 -1.042 -1.213 -4.650 0.00 0.00 0 +ATOM 41 H 1 1 -0.041 -1.447 -4.721 0.00 0.00 0 +ATOM 42 H 1 1 -1.123 -1.274 -3.639 0.00 0.00 0 +ATOM 43 O 1 1 1.087 -2.862 -1.277 0.00 0.00 0 +ATOM 44 H 1 1 1.160 -3.766 -1.749 0.00 0.00 0 +ATOM 45 H 1 1 1.997 -2.528 -1.488 0.00 0.00 0 +ATOM 46 O 1 1 -0.852 -1.235 -1.989 0.00 0.00 0 +ATOM 47 H 1 1 -0.173 -1.765 -1.658 0.00 0.00 0 +ATOM 48 H 1 1 -0.764 -0.314 -1.537 0.00 0.00 0 +ATOM 49 O 1 1 3.280 -6.521 -5.136 0.00 0.00 0 +ATOM 50 H 1 1 2.391 -6.045 -4.988 0.00 0.00 0 +ATOM 51 H 1 1 3.261 -6.531 -6.136 0.00 0.00 0 +ATOM 52 O 1 1 5.567 -5.364 -4.506 0.00 0.00 0 +ATOM 53 H 1 1 4.674 -5.654 -4.774 0.00 0.00 0 +ATOM 54 H 1 1 5.498 -4.378 -4.772 0.00 0.00 0 +ATOM 55 O 1 1 3.205 -6.281 -1.515 0.00 0.00 0 +ATOM 56 H 1 1 3.435 -7.264 -1.650 0.00 0.00 0 +ATOM 57 H 1 1 3.217 -6.285 -0.510 0.00 0.00 0 +ATOM 58 O 1 1 5.730 -5.374 -1.876 0.00 0.00 0 +ATOM 59 H 1 1 5.770 -5.397 -2.956 0.00 0.00 0 +ATOM 60 H 1 1 4.796 -5.666 -1.790 0.00 0.00 0 +ATOM 61 O 1 1 5.560 -2.972 -5.132 0.00 0.00 0 +ATOM 62 H 1 1 6.376 -2.443 -4.881 0.00 0.00 0 +ATOM 63 H 1 1 4.865 -2.514 -4.710 0.00 0.00 0 +ATOM 64 O 1 1 3.601 -1.273 -4.460 0.00 0.00 0 +ATOM 65 H 1 1 2.668 -1.600 -4.689 0.00 0.00 0 +ATOM 66 H 1 1 3.603 -1.212 -3.458 0.00 0.00 0 +ATOM 67 O 1 1 5.853 -2.779 -1.264 0.00 0.00 0 +ATOM 68 H 1 1 5.746 -3.648 -1.631 0.00 0.00 0 +ATOM 69 H 1 1 5.790 -3.005 -0.305 0.00 0.00 0 +ATOM 70 O 1 1 3.478 -1.471 -1.682 0.00 0.00 0 +ATOM 71 H 1 1 4.217 -1.725 -1.073 0.00 0.00 0 +ATOM 72 H 1 1 3.675 -0.487 -1.687 0.00 0.00 0 +ATOM 73 O 1 1 -5.930 1.430 -5.329 0.00 0.00 0 +ATOM 74 H 1 1 -6.170 0.530 -5.217 0.00 0.00 0 +ATOM 75 H 1 1 -5.773 1.583 -6.361 0.00 0.00 0 +ATOM 76 O 1 1 -3.725 2.716 -4.516 0.00 0.00 0 +ATOM 77 H 1 1 -4.505 2.218 -4.976 0.00 0.00 0 +ATOM 78 H 1 1 -2.955 2.210 -4.872 0.00 0.00 0 +ATOM 79 O 1 1 -5.644 1.468 -1.369 0.00 0.00 0 +ATOM 80 H 1 1 -5.670 0.510 -1.599 0.00 0.00 0 +ATOM 81 H 1 1 -6.448 1.841 -1.777 0.00 0.00 0 +ATOM 82 O 1 1 -3.268 2.537 -1.766 0.00 0.00 0 +ATOM 83 H 1 1 -3.283 2.735 -2.709 0.00 0.00 0 +ATOM 84 H 1 1 -4.140 2.126 -1.544 0.00 0.00 0 +ATOM 85 O 1 1 -3.321 5.369 -4.933 0.00 0.00 0 +ATOM 86 H 1 1 -3.559 4.408 -4.839 0.00 0.00 0 +ATOM 87 H 1 1 -4.147 5.897 -4.602 0.00 0.00 0 +ATOM 88 O 1 1 -5.618 6.768 -4.389 0.00 0.00 0 +ATOM 89 H 1 1 -5.322 7.731 -4.764 0.00 0.00 0 +ATOM 90 H 1 1 -5.542 7.043 -3.380 0.00 0.00 0 +ATOM 91 O 1 1 -3.383 5.182 -1.268 0.00 0.00 0 +ATOM 92 H 1 1 -3.270 4.204 -1.513 0.00 0.00 0 +ATOM 93 H 1 1 -2.456 5.611 -1.531 0.00 0.00 0 +ATOM 94 O 1 1 -5.349 6.836 -1.801 0.00 0.00 0 +ATOM 95 H 1 1 -5.148 7.784 -1.611 0.00 0.00 0 +ATOM 96 H 1 1 -4.626 6.266 -1.566 0.00 0.00 0 +ATOM 97 O 1 1 -1.724 1.313 -5.163 0.00 0.00 0 +ATOM 98 H 1 1 -1.612 0.316 -5.033 0.00 0.00 0 +ATOM 99 H 1 1 -1.386 1.286 -6.024 0.00 0.00 0 +ATOM 100 O 1 1 1.015 2.227 -4.816 0.00 0.00 0 +ATOM 101 H 1 1 0.117 2.051 -4.972 0.00 0.00 0 +ATOM 102 H 1 1 1.166 3.171 -4.942 0.00 0.00 0 +ATOM 103 O 1 1 -0.980 1.468 -1.125 0.00 0.00 0 +ATOM 104 H 1 1 -1.793 1.957 -1.316 0.00 0.00 0 +ATOM 105 H 1 1 -0.298 2.139 -1.058 0.00 0.00 0 +ATOM 106 O 1 1 1.400 2.651 -2.067 0.00 0.00 0 +ATOM 107 H 1 1 1.242 2.483 -3.010 0.00 0.00 0 +ATOM 108 H 1 1 1.474 3.609 -1.915 0.00 0.00 0 +ATOM 109 O 1 1 0.998 4.984 -4.716 0.00 0.00 0 +ATOM 110 H 1 1 0.253 5.679 -4.536 0.00 0.00 0 +ATOM 111 H 1 1 1.855 5.403 -4.529 0.00 0.00 0 +ATOM 112 O 1 1 -0.892 6.594 -4.558 0.00 0.00 0 +ATOM 113 H 1 1 -1.259 7.564 -4.685 0.00 0.00 0 +ATOM 114 H 1 1 -1.775 6.110 -4.782 0.00 0.00 0 +ATOM 115 O 1 1 1.185 5.073 -1.635 0.00 0.00 0 +ATOM 116 H 1 1 0.265 5.383 -1.745 0.00 0.00 0 +ATOM 117 H 1 1 1.264 5.089 -0.620 0.00 0.00 0 +ATOM 118 O 1 1 -1.060 6.499 -1.765 0.00 0.00 0 +ATOM 119 H 1 1 -0.976 7.617 -1.623 0.00 0.00 0 +ATOM 120 H 1 1 -1.019 6.470 -2.737 0.00 0.00 0 +ATOM 121 O 1 1 3.564 1.254 -4.925 0.00 0.00 0 +ATOM 122 H 1 1 3.582 0.236 -4.792 0.00 0.00 0 +ATOM 123 H 1 1 2.568 1.591 -5.056 0.00 0.00 0 +ATOM 124 O 1 1 5.774 2.835 -4.410 0.00 0.00 0 +ATOM 125 H 1 1 6.513 2.235 -4.795 0.00 0.00 0 +ATOM 126 H 1 1 4.909 2.345 -4.637 0.00 0.00 0 +ATOM 127 O 1 1 3.654 1.135 -1.187 0.00 0.00 0 +ATOM 128 H 1 1 2.903 1.693 -1.549 0.00 0.00 0 +ATOM 129 H 1 1 4.396 1.923 -1.235 0.00 0.00 0 +ATOM 130 O 1 1 5.509 2.803 -1.742 0.00 0.00 0 +ATOM 131 H 1 1 5.561 2.905 -2.703 0.00 0.00 0 +ATOM 132 H 1 1 5.549 3.781 -1.516 0.00 0.00 0 +ATOM 133 O 1 1 5.948 5.518 -5.215 0.00 0.00 0 +ATOM 134 H 1 1 6.733 6.098 -4.732 0.00 0.00 0 +ATOM 135 H 1 1 5.932 4.745 -4.650 0.00 0.00 0 +ATOM 136 O 1 1 3.420 6.438 -4.679 0.00 0.00 0 +ATOM 137 H 1 1 3.404 7.424 -4.969 0.00 0.00 0 +ATOM 138 H 1 1 4.150 5.943 -4.965 0.00 0.00 0 +ATOM 139 O 1 1 5.919 5.936 -1.037 0.00 0.00 0 +ATOM 140 H 1 1 6.704 6.425 -1.406 0.00 0.00 0 +ATOM 141 H 1 1 5.086 6.504 -1.308 0.00 0.00 0 +ATOM 142 O 1 1 3.504 6.762 -1.964 0.00 0.00 0 +ATOM 143 H 1 1 2.793 6.197 -1.580 0.00 0.00 0 +ATOM 144 H 1 1 3.332 6.521 -2.861 0.00 0.00 0 +ATOM 145 O 1 1 -5.879 -6.802 0.800 0.00 0.00 0 +ATOM 146 H 1 1 -6.720 -6.601 1.320 0.00 0.00 0 +ATOM 147 H 1 1 -5.919 -7.744 0.967 0.00 0.00 0 +ATOM 148 O 1 1 -3.725 -5.231 1.756 0.00 0.00 0 +ATOM 149 H 1 1 -4.395 -5.896 1.395 0.00 0.00 0 +ATOM 150 H 1 1 -2.846 -5.837 1.760 0.00 0.00 0 +ATOM 151 O 1 1 -5.747 -6.641 5.221 0.00 0.00 0 +ATOM 152 H 1 1 -5.823 -6.612 6.239 0.00 0.00 0 +ATOM 153 H 1 1 -6.555 -6.123 5.152 0.00 0.00 0 +ATOM 154 O 1 1 -3.612 -4.922 4.225 0.00 0.00 0 +ATOM 155 H 1 1 -3.786 -5.011 3.190 0.00 0.00 0 +ATOM 156 H 1 1 -4.279 -5.567 4.570 0.00 0.00 0 +ATOM 157 O 1 1 -3.439 -2.633 1.364 0.00 0.00 0 +ATOM 158 H 1 1 -3.649 -3.670 1.386 0.00 0.00 0 +ATOM 159 H 1 1 -2.510 -2.391 1.805 0.00 0.00 0 +ATOM 160 O 1 1 -5.667 -1.433 1.614 0.00 0.00 0 +ATOM 161 H 1 1 -4.790 -1.872 1.369 0.00 0.00 0 +ATOM 162 H 1 1 -5.510 -0.485 1.447 0.00 0.00 0 +ATOM 163 O 1 1 -3.523 -2.363 5.027 0.00 0.00 0 +ATOM 164 H 1 1 -3.472 -3.315 4.651 0.00 0.00 0 +ATOM 165 H 1 1 -2.640 -1.955 4.853 0.00 0.00 0 +ATOM 166 O 1 1 -5.785 -1.122 4.370 0.00 0.00 0 +ATOM 167 H 1 1 -5.671 -1.336 3.392 0.00 0.00 0 +ATOM 168 H 1 1 -4.896 -1.621 4.698 0.00 0.00 0 +ATOM 169 O 1 1 -1.588 -6.830 1.994 0.00 0.00 0 +ATOM 170 H 1 1 -0.675 -6.566 2.127 0.00 0.00 0 +ATOM 171 H 1 1 -1.488 -7.782 1.931 0.00 0.00 0 +ATOM 172 O 1 1 0.991 -5.482 1.860 0.00 0.00 0 +ATOM 173 H 1 1 0.888 -5.357 2.866 0.00 0.00 0 +ATOM 174 H 1 1 1.883 -5.957 1.628 0.00 0.00 0 +ATOM 175 O 1 1 -1.395 -6.179 5.140 0.00 0.00 0 +ATOM 176 H 1 1 -2.080 -5.725 4.586 0.00 0.00 0 +ATOM 177 H 1 1 -1.630 -7.114 4.885 0.00 0.00 0 +ATOM 178 O 1 1 1.098 -5.252 4.720 0.00 0.00 0 +ATOM 179 H 1 1 0.158 -5.403 4.826 0.00 0.00 0 +ATOM 180 H 1 1 0.975 -4.261 4.936 0.00 0.00 0 +ATOM 181 O 1 1 1.049 -2.969 1.286 0.00 0.00 0 +ATOM 182 H 1 1 1.071 -2.869 0.203 0.00 0.00 0 +ATOM 183 H 1 1 1.121 -4.042 1.296 0.00 0.00 0 +ATOM 184 O 1 1 -1.077 -1.697 2.070 0.00 0.00 0 +ATOM 185 H 1 1 -0.226 -1.856 1.746 0.00 0.00 0 +ATOM 186 H 1 1 -1.245 -0.803 1.700 0.00 0.00 0 +ATOM 187 O 1 1 1.030 -2.802 5.170 0.00 0.00 0 +ATOM 188 H 1 1 0.241 -2.280 5.001 0.00 0.00 0 +ATOM 189 H 1 1 1.674 -2.180 4.836 0.00 0.00 0 +ATOM 190 O 1 1 -0.961 -1.027 4.548 0.00 0.00 0 +ATOM 191 H 1 1 -1.143 -1.228 3.488 0.00 0.00 0 +ATOM 192 H 1 1 -0.809 0.041 4.648 0.00 0.00 0 +ATOM 193 O 1 1 3.295 -6.541 1.353 0.00 0.00 0 +ATOM 194 H 1 1 4.290 -6.264 1.554 0.00 0.00 0 +ATOM 195 H 1 1 3.311 -7.429 1.673 0.00 0.00 0 +ATOM 196 O 1 1 5.671 -5.554 1.845 0.00 0.00 0 +ATOM 197 H 1 1 5.731 -5.419 2.825 0.00 0.00 0 +ATOM 198 H 1 1 5.908 -4.606 1.681 0.00 0.00 0 +ATOM 199 O 1 1 3.431 -6.201 5.101 0.00 0.00 0 +ATOM 200 H 1 1 2.552 -5.864 4.769 0.00 0.00 0 +ATOM 201 H 1 1 3.390 -7.031 4.678 0.00 0.00 0 +ATOM 202 O 1 1 5.541 -5.017 4.394 0.00 0.00 0 +ATOM 203 H 1 1 4.698 -5.486 4.670 0.00 0.00 0 +ATOM 204 H 1 1 5.103 -4.220 4.363 0.00 0.00 0 +ATOM 205 O 1 1 5.726 -3.024 1.342 0.00 0.00 0 +ATOM 206 H 1 1 6.464 -2.476 1.396 0.00 0.00 0 +ATOM 207 H 1 1 4.905 -2.496 1.528 0.00 0.00 0 +ATOM 208 O 1 1 3.270 -1.664 1.923 0.00 0.00 0 +ATOM 209 H 1 1 2.520 -2.283 1.615 0.00 0.00 0 +ATOM 210 H 1 1 3.168 -1.491 2.875 0.00 0.00 0 +ATOM 211 O 1 1 5.404 -2.156 5.129 0.00 0.00 0 +ATOM 212 H 1 1 5.480 -2.549 5.987 0.00 0.00 0 +ATOM 213 H 1 1 6.343 -1.782 5.033 0.00 0.00 0 +ATOM 214 O 1 1 2.949 -1.156 4.647 0.00 0.00 0 +ATOM 215 H 1 1 3.699 -1.607 5.169 0.00 0.00 0 +ATOM 216 H 1 1 3.180 -0.220 4.865 0.00 0.00 0 +ATOM 217 O 1 1 -5.553 1.189 1.185 0.00 0.00 0 +ATOM 218 H 1 1 -5.504 1.292 0.164 0.00 0.00 0 +ATOM 219 H 1 1 -6.361 1.667 1.276 0.00 0.00 0 +ATOM 220 O 1 1 -3.394 2.331 1.941 0.00 0.00 0 +ATOM 221 H 1 1 -4.284 1.916 1.629 0.00 0.00 0 +ATOM 222 H 1 1 -2.621 1.783 1.712 0.00 0.00 0 +ATOM 223 O 1 1 -5.725 1.435 4.938 0.00 0.00 0 +ATOM 224 H 1 1 -5.742 0.460 4.743 0.00 0.00 0 +ATOM 225 H 1 1 -6.619 1.710 4.792 0.00 0.00 0 +ATOM 226 O 1 1 -3.465 2.704 4.511 0.00 0.00 0 +ATOM 227 H 1 1 -3.318 2.804 3.555 0.00 0.00 0 +ATOM 228 H 1 1 -4.190 2.141 4.581 0.00 0.00 0 +ATOM 229 O 1 1 -3.568 4.999 1.485 0.00 0.00 0 +ATOM 230 H 1 1 -3.621 4.955 0.497 0.00 0.00 0 +ATOM 231 H 1 1 -3.498 3.999 1.667 0.00 0.00 0 +ATOM 232 O 1 1 -5.693 6.514 1.770 0.00 0.00 0 +ATOM 233 H 1 1 -4.826 6.008 1.695 0.00 0.00 0 +ATOM 234 H 1 1 -5.676 6.526 2.753 0.00 0.00 0 +ATOM 235 O 1 1 -3.227 5.215 5.384 0.00 0.00 0 +ATOM 236 H 1 1 -3.360 5.221 6.356 0.00 0.00 0 +ATOM 237 H 1 1 -3.450 4.118 5.215 0.00 0.00 0 +ATOM 238 O 1 1 -5.461 6.615 4.360 0.00 0.00 0 +ATOM 239 H 1 1 -5.569 7.475 4.915 0.00 0.00 0 +ATOM 240 H 1 1 -4.535 6.396 4.413 0.00 0.00 0 +ATOM 241 O 1 1 -1.249 0.792 1.323 0.00 0.00 0 +ATOM 242 H 1 1 -1.212 1.022 0.426 0.00 0.00 0 +ATOM 243 H 1 1 -0.378 1.141 1.452 0.00 0.00 0 +ATOM 244 O 1 1 0.889 2.212 1.815 0.00 0.00 0 +ATOM 245 H 1 1 1.010 2.450 2.827 0.00 0.00 0 +ATOM 246 H 1 1 1.736 1.845 1.796 0.00 0.00 0 +ATOM 247 O 1 1 -0.795 1.467 4.963 0.00 0.00 0 +ATOM 248 H 1 1 -1.694 1.802 4.675 0.00 0.00 0 +ATOM 249 H 1 1 -0.098 2.149 4.801 0.00 0.00 0 +ATOM 250 O 1 1 1.471 2.877 4.167 0.00 0.00 0 +ATOM 251 H 1 1 1.451 3.832 4.564 0.00 0.00 0 +ATOM 252 H 1 1 2.148 2.356 4.689 0.00 0.00 0 +ATOM 253 O 1 1 1.284 4.938 1.027 0.00 0.00 0 +ATOM 254 H 1 1 0.994 4.023 1.181 0.00 0.00 0 +ATOM 255 H 1 1 0.458 5.451 1.328 0.00 0.00 0 +ATOM 256 O 1 1 -1.112 6.021 1.975 0.00 0.00 0 +ATOM 257 H 1 1 -1.943 5.603 1.670 0.00 0.00 0 +ATOM 258 H 1 1 -1.128 6.066 3.049 0.00 0.00 0 +ATOM 259 O 1 1 1.506 5.210 5.308 0.00 0.00 0 +ATOM 260 H 1 1 1.289 5.293 6.317 0.00 0.00 0 +ATOM 261 H 1 1 2.205 5.897 5.305 0.00 0.00 0 +ATOM 262 O 1 1 -1.103 6.455 4.526 0.00 0.00 0 +ATOM 263 H 1 1 -1.849 5.835 4.970 0.00 0.00 0 +ATOM 264 H 1 1 -0.301 6.181 5.010 0.00 0.00 0 +ATOM 265 O 1 1 3.241 1.025 1.425 0.00 0.00 0 +ATOM 266 H 1 1 3.368 0.808 0.448 0.00 0.00 0 +ATOM 267 H 1 1 3.217 0.135 1.701 0.00 0.00 0 +ATOM 268 O 1 1 5.663 2.591 1.726 0.00 0.00 0 +ATOM 269 H 1 1 4.826 2.120 1.569 0.00 0.00 0 +ATOM 270 H 1 1 5.439 3.591 1.431 0.00 0.00 0 +ATOM 271 O 1 1 3.405 1.651 5.327 0.00 0.00 0 +ATOM 272 H 1 1 3.558 1.607 6.267 0.00 0.00 0 +ATOM 273 H 1 1 4.199 2.095 4.997 0.00 0.00 0 +ATOM 274 O 1 1 5.559 2.610 4.415 0.00 0.00 0 +ATOM 275 H 1 1 5.636 2.583 3.374 0.00 0.00 0 +ATOM 276 H 1 1 5.555 3.596 4.618 0.00 0.00 0 +ATOM 277 O 1 1 5.304 5.094 1.434 0.00 0.00 0 +ATOM 278 H 1 1 5.505 5.418 0.478 0.00 0.00 0 +ATOM 279 H 1 1 6.023 5.618 1.796 0.00 0.00 0 +ATOM 280 O 1 1 3.278 6.448 2.004 0.00 0.00 0 +ATOM 281 H 1 1 2.613 5.889 1.661 0.00 0.00 0 +ATOM 282 H 1 1 4.071 5.961 1.845 0.00 0.00 0 +ATOM 283 O 1 1 5.884 5.247 4.989 0.00 0.00 0 +ATOM 284 H 1 1 6.063 5.319 6.013 0.00 0.00 0 +ATOM 285 H 1 1 6.725 5.709 4.746 0.00 0.00 0 +ATOM 286 O 1 1 3.521 6.933 4.494 0.00 0.00 0 +ATOM 287 H 1 1 3.343 6.835 3.453 0.00 0.00 0 +ATOM 288 H 1 1 4.278 6.445 4.751 0.00 0.00 0 +END +TITLE Step: 250 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.745 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.541 -6.344 -4.955 0.00 0.00 0 +ATOM 2 H 1 1 -4.797 -5.698 -4.864 0.00 0.00 0 +ATOM 3 H 1 1 -6.379 -5.969 -4.638 0.00 0.00 0 +ATOM 4 O 1 1 -3.214 -4.854 -4.457 0.00 0.00 0 +ATOM 5 H 1 1 -3.118 -4.923 -3.524 0.00 0.00 0 +ATOM 6 H 1 1 -3.290 -3.880 -4.471 0.00 0.00 0 +ATOM 7 O 1 1 -5.355 -5.948 -1.596 0.00 0.00 0 +ATOM 8 H 1 1 -6.208 -5.706 -1.679 0.00 0.00 0 +ATOM 9 H 1 1 -5.460 -6.300 -0.680 0.00 0.00 0 +ATOM 10 O 1 1 -2.946 -5.212 -1.796 0.00 0.00 0 +ATOM 11 H 1 1 -3.853 -5.572 -1.894 0.00 0.00 0 +ATOM 12 H 1 1 -3.167 -4.284 -1.546 0.00 0.00 0 +ATOM 13 O 1 1 -3.369 -2.224 -4.995 0.00 0.00 0 +ATOM 14 H 1 1 -2.470 -1.868 -4.787 0.00 0.00 0 +ATOM 15 H 1 1 -3.408 -2.076 -5.931 0.00 0.00 0 +ATOM 16 O 1 1 -5.764 -1.662 -4.581 0.00 0.00 0 +ATOM 17 H 1 1 -4.938 -1.962 -4.907 0.00 0.00 0 +ATOM 18 H 1 1 -5.604 -1.476 -3.653 0.00 0.00 0 +ATOM 19 O 1 1 -3.261 -2.676 -1.270 0.00 0.00 0 +ATOM 20 H 1 1 -2.385 -2.335 -1.480 0.00 0.00 0 +ATOM 21 H 1 1 -3.281 -2.671 -0.300 0.00 0.00 0 +ATOM 22 O 1 1 -5.538 -1.360 -1.989 0.00 0.00 0 +ATOM 23 H 1 1 -4.834 -1.987 -1.628 0.00 0.00 0 +ATOM 24 H 1 1 -6.413 -1.757 -1.721 0.00 0.00 0 +ATOM 25 O 1 1 -1.325 -6.499 -5.116 0.00 0.00 0 +ATOM 26 H 1 1 -2.013 -5.835 -4.891 0.00 0.00 0 +ATOM 27 H 1 1 -1.334 -6.271 -6.056 0.00 0.00 0 +ATOM 28 O 1 1 0.996 -5.251 -4.664 0.00 0.00 0 +ATOM 29 H 1 1 0.233 -5.816 -4.887 0.00 0.00 0 +ATOM 30 H 1 1 0.941 -5.243 -3.683 0.00 0.00 0 +ATOM 31 O 1 1 -0.993 -6.637 -1.140 0.00 0.00 0 +ATOM 32 H 1 1 -1.678 -5.982 -1.534 0.00 0.00 0 +ATOM 33 H 1 1 -1.232 -6.393 -0.238 0.00 0.00 0 +ATOM 34 O 1 1 1.044 -5.274 -2.038 0.00 0.00 0 +ATOM 35 H 1 1 0.373 -5.790 -1.470 0.00 0.00 0 +ATOM 36 H 1 1 1.915 -5.861 -1.879 0.00 0.00 0 +ATOM 37 O 1 1 1.503 -2.481 -4.859 0.00 0.00 0 +ATOM 38 H 1 1 1.417 -3.501 -4.766 0.00 0.00 0 +ATOM 39 H 1 1 1.491 -2.529 -5.828 0.00 0.00 0 +ATOM 40 O 1 1 -1.046 -1.208 -4.639 0.00 0.00 0 +ATOM 41 H 1 1 -0.117 -1.429 -4.704 0.00 0.00 0 +ATOM 42 H 1 1 -1.135 -1.243 -3.630 0.00 0.00 0 +ATOM 43 O 1 1 1.095 -2.842 -1.280 0.00 0.00 0 +ATOM 44 H 1 1 1.119 -3.820 -1.741 0.00 0.00 0 +ATOM 45 H 1 1 2.013 -2.544 -1.395 0.00 0.00 0 +ATOM 46 O 1 1 -0.835 -1.245 -1.978 0.00 0.00 0 +ATOM 47 H 1 1 -0.160 -1.804 -1.667 0.00 0.00 0 +ATOM 48 H 1 1 -0.805 -0.396 -1.597 0.00 0.00 0 +ATOM 49 O 1 1 3.291 -6.492 -5.105 0.00 0.00 0 +ATOM 50 H 1 1 2.410 -6.134 -4.988 0.00 0.00 0 +ATOM 51 H 1 1 3.210 -6.534 -6.121 0.00 0.00 0 +ATOM 52 O 1 1 5.585 -5.359 -4.490 0.00 0.00 0 +ATOM 53 H 1 1 4.783 -5.714 -4.766 0.00 0.00 0 +ATOM 54 H 1 1 5.487 -4.347 -4.805 0.00 0.00 0 +ATOM 55 O 1 1 3.225 -6.284 -1.514 0.00 0.00 0 +ATOM 56 H 1 1 3.429 -7.211 -1.710 0.00 0.00 0 +ATOM 57 H 1 1 3.242 -6.350 -0.550 0.00 0.00 0 +ATOM 58 O 1 1 5.746 -5.379 -1.863 0.00 0.00 0 +ATOM 59 H 1 1 5.680 -5.376 -2.913 0.00 0.00 0 +ATOM 60 H 1 1 4.847 -5.662 -1.750 0.00 0.00 0 +ATOM 61 O 1 1 5.559 -2.986 -5.120 0.00 0.00 0 +ATOM 62 H 1 1 6.430 -2.388 -4.824 0.00 0.00 0 +ATOM 63 H 1 1 4.903 -2.481 -4.601 0.00 0.00 0 +ATOM 64 O 1 1 3.585 -1.273 -4.445 0.00 0.00 0 +ATOM 65 H 1 1 2.542 -1.609 -4.688 0.00 0.00 0 +ATOM 66 H 1 1 3.624 -1.235 -3.435 0.00 0.00 0 +ATOM 67 O 1 1 5.867 -2.782 -1.262 0.00 0.00 0 +ATOM 68 H 1 1 5.765 -3.674 -1.752 0.00 0.00 0 +ATOM 69 H 1 1 5.917 -3.123 -0.306 0.00 0.00 0 +ATOM 70 O 1 1 3.478 -1.471 -1.685 0.00 0.00 0 +ATOM 71 H 1 1 4.161 -1.720 -1.184 0.00 0.00 0 +ATOM 72 H 1 1 3.646 -0.457 -1.588 0.00 0.00 0 +ATOM 73 O 1 1 -5.933 1.436 -5.309 0.00 0.00 0 +ATOM 74 H 1 1 -6.128 0.510 -5.223 0.00 0.00 0 +ATOM 75 H 1 1 -5.771 1.524 -6.310 0.00 0.00 0 +ATOM 76 O 1 1 -3.732 2.726 -4.503 0.00 0.00 0 +ATOM 77 H 1 1 -4.436 2.193 -4.872 0.00 0.00 0 +ATOM 78 H 1 1 -2.894 2.188 -4.839 0.00 0.00 0 +ATOM 79 O 1 1 -5.648 1.478 -1.364 0.00 0.00 0 +ATOM 80 H 1 1 -5.706 0.520 -1.568 0.00 0.00 0 +ATOM 81 H 1 1 -6.489 1.836 -1.749 0.00 0.00 0 +ATOM 82 O 1 1 -3.252 2.542 -1.739 0.00 0.00 0 +ATOM 83 H 1 1 -3.383 2.721 -2.664 0.00 0.00 0 +ATOM 84 H 1 1 -4.120 2.128 -1.541 0.00 0.00 0 +ATOM 85 O 1 1 -3.322 5.369 -4.895 0.00 0.00 0 +ATOM 86 H 1 1 -3.414 4.442 -4.856 0.00 0.00 0 +ATOM 87 H 1 1 -4.047 5.929 -4.682 0.00 0.00 0 +ATOM 88 O 1 1 -5.591 6.765 -4.389 0.00 0.00 0 +ATOM 89 H 1 1 -5.346 7.655 -4.709 0.00 0.00 0 +ATOM 90 H 1 1 -5.577 6.976 -3.420 0.00 0.00 0 +ATOM 91 O 1 1 -3.383 5.199 -1.254 0.00 0.00 0 +ATOM 92 H 1 1 -3.334 4.223 -1.525 0.00 0.00 0 +ATOM 93 H 1 1 -2.491 5.629 -1.484 0.00 0.00 0 +ATOM 94 O 1 1 -5.340 6.856 -1.809 0.00 0.00 0 +ATOM 95 H 1 1 -5.119 7.667 -1.546 0.00 0.00 0 +ATOM 96 H 1 1 -4.619 6.194 -1.543 0.00 0.00 0 +ATOM 97 O 1 1 -1.742 1.321 -5.145 0.00 0.00 0 +ATOM 98 H 1 1 -1.541 0.316 -4.910 0.00 0.00 0 +ATOM 99 H 1 1 -1.312 1.312 -6.048 0.00 0.00 0 +ATOM 100 O 1 1 1.021 2.242 -4.812 0.00 0.00 0 +ATOM 101 H 1 1 0.084 2.090 -4.915 0.00 0.00 0 +ATOM 102 H 1 1 1.128 3.208 -4.898 0.00 0.00 0 +ATOM 103 O 1 1 -0.964 1.451 -1.134 0.00 0.00 0 +ATOM 104 H 1 1 -1.784 1.961 -1.307 0.00 0.00 0 +ATOM 105 H 1 1 -0.270 2.125 -1.048 0.00 0.00 0 +ATOM 106 O 1 1 1.425 2.634 -2.053 0.00 0.00 0 +ATOM 107 H 1 1 1.269 2.447 -3.010 0.00 0.00 0 +ATOM 108 H 1 1 1.503 3.655 -1.929 0.00 0.00 0 +ATOM 109 O 1 1 1.000 4.972 -4.683 0.00 0.00 0 +ATOM 110 H 1 1 0.181 5.704 -4.511 0.00 0.00 0 +ATOM 111 H 1 1 1.812 5.423 -4.483 0.00 0.00 0 +ATOM 112 O 1 1 -0.900 6.592 -4.529 0.00 0.00 0 +ATOM 113 H 1 1 -1.213 7.608 -4.701 0.00 0.00 0 +ATOM 114 H 1 1 -1.749 6.111 -4.724 0.00 0.00 0 +ATOM 115 O 1 1 1.206 5.047 -1.643 0.00 0.00 0 +ATOM 116 H 1 1 0.279 5.360 -1.735 0.00 0.00 0 +ATOM 117 H 1 1 1.303 5.064 -0.704 0.00 0.00 0 +ATOM 118 O 1 1 -1.046 6.505 -1.759 0.00 0.00 0 +ATOM 119 H 1 1 -0.948 7.494 -1.589 0.00 0.00 0 +ATOM 120 H 1 1 -1.092 6.535 -2.766 0.00 0.00 0 +ATOM 121 O 1 1 3.565 1.263 -4.909 0.00 0.00 0 +ATOM 122 H 1 1 3.572 0.243 -4.733 0.00 0.00 0 +ATOM 123 H 1 1 2.667 1.465 -4.995 0.00 0.00 0 +ATOM 124 O 1 1 5.763 2.840 -4.409 0.00 0.00 0 +ATOM 125 H 1 1 6.499 2.262 -4.761 0.00 0.00 0 +ATOM 126 H 1 1 5.015 2.240 -4.627 0.00 0.00 0 +ATOM 127 O 1 1 3.639 1.141 -1.205 0.00 0.00 0 +ATOM 128 H 1 1 2.966 1.664 -1.494 0.00 0.00 0 +ATOM 129 H 1 1 4.470 1.848 -1.223 0.00 0.00 0 +ATOM 130 O 1 1 5.492 2.809 -1.731 0.00 0.00 0 +ATOM 131 H 1 1 5.497 2.901 -2.708 0.00 0.00 0 +ATOM 132 H 1 1 5.532 3.773 -1.439 0.00 0.00 0 +ATOM 133 O 1 1 5.937 5.528 -5.202 0.00 0.00 0 +ATOM 134 H 1 1 6.736 6.013 -4.728 0.00 0.00 0 +ATOM 135 H 1 1 5.862 4.737 -4.595 0.00 0.00 0 +ATOM 136 O 1 1 3.408 6.442 -4.670 0.00 0.00 0 +ATOM 137 H 1 1 3.428 7.358 -4.942 0.00 0.00 0 +ATOM 138 H 1 1 4.194 5.986 -5.002 0.00 0.00 0 +ATOM 139 O 1 1 5.934 5.928 -1.050 0.00 0.00 0 +ATOM 140 H 1 1 6.763 6.419 -1.416 0.00 0.00 0 +ATOM 141 H 1 1 5.110 6.498 -1.341 0.00 0.00 0 +ATOM 142 O 1 1 3.496 6.728 -1.955 0.00 0.00 0 +ATOM 143 H 1 1 2.772 6.217 -1.629 0.00 0.00 0 +ATOM 144 H 1 1 3.305 6.565 -2.968 0.00 0.00 0 +ATOM 145 O 1 1 -5.874 -6.811 0.820 0.00 0.00 0 +ATOM 146 H 1 1 -6.758 -6.581 1.316 0.00 0.00 0 +ATOM 147 H 1 1 -5.862 -7.827 0.923 0.00 0.00 0 +ATOM 148 O 1 1 -3.722 -5.255 1.746 0.00 0.00 0 +ATOM 149 H 1 1 -4.341 -5.960 1.478 0.00 0.00 0 +ATOM 150 H 1 1 -2.914 -5.866 1.800 0.00 0.00 0 +ATOM 151 O 1 1 -5.743 -6.638 5.195 0.00 0.00 0 +ATOM 152 H 1 1 -5.832 -6.669 6.176 0.00 0.00 0 +ATOM 153 H 1 1 -6.635 -6.125 5.221 0.00 0.00 0 +ATOM 154 O 1 1 -3.597 -4.943 4.200 0.00 0.00 0 +ATOM 155 H 1 1 -3.813 -4.982 3.230 0.00 0.00 0 +ATOM 156 H 1 1 -4.281 -5.531 4.569 0.00 0.00 0 +ATOM 157 O 1 1 -3.441 -2.607 1.373 0.00 0.00 0 +ATOM 158 H 1 1 -3.615 -3.673 1.395 0.00 0.00 0 +ATOM 159 H 1 1 -2.517 -2.525 1.741 0.00 0.00 0 +ATOM 160 O 1 1 -5.686 -1.434 1.597 0.00 0.00 0 +ATOM 161 H 1 1 -4.780 -1.851 1.385 0.00 0.00 0 +ATOM 162 H 1 1 -5.516 -0.500 1.498 0.00 0.00 0 +ATOM 163 O 1 1 -3.519 -2.355 5.011 0.00 0.00 0 +ATOM 164 H 1 1 -3.469 -3.334 4.750 0.00 0.00 0 +ATOM 165 H 1 1 -2.661 -1.945 4.901 0.00 0.00 0 +ATOM 166 O 1 1 -5.778 -1.135 4.374 0.00 0.00 0 +ATOM 167 H 1 1 -5.652 -1.435 3.492 0.00 0.00 0 +ATOM 168 H 1 1 -4.948 -1.636 4.671 0.00 0.00 0 +ATOM 169 O 1 1 -1.573 -6.820 1.998 0.00 0.00 0 +ATOM 170 H 1 1 -0.668 -6.485 2.111 0.00 0.00 0 +ATOM 171 H 1 1 -1.456 -7.782 1.850 0.00 0.00 0 +ATOM 172 O 1 1 0.989 -5.480 1.835 0.00 0.00 0 +ATOM 173 H 1 1 0.940 -5.333 2.838 0.00 0.00 0 +ATOM 174 H 1 1 1.810 -5.976 1.661 0.00 0.00 0 +ATOM 175 O 1 1 -1.391 -6.167 5.134 0.00 0.00 0 +ATOM 176 H 1 1 -2.141 -5.720 4.591 0.00 0.00 0 +ATOM 177 H 1 1 -1.653 -7.079 4.839 0.00 0.00 0 +ATOM 178 O 1 1 1.114 -5.259 4.713 0.00 0.00 0 +ATOM 179 H 1 1 0.125 -5.402 4.880 0.00 0.00 0 +ATOM 180 H 1 1 0.950 -4.255 4.902 0.00 0.00 0 +ATOM 181 O 1 1 1.051 -2.979 1.274 0.00 0.00 0 +ATOM 182 H 1 1 1.039 -2.975 0.295 0.00 0.00 0 +ATOM 183 H 1 1 1.019 -3.952 1.232 0.00 0.00 0 +ATOM 184 O 1 1 -1.081 -1.708 2.048 0.00 0.00 0 +ATOM 185 H 1 1 -0.153 -1.816 1.832 0.00 0.00 0 +ATOM 186 H 1 1 -1.315 -0.731 1.726 0.00 0.00 0 +ATOM 187 O 1 1 1.039 -2.803 5.136 0.00 0.00 0 +ATOM 188 H 1 1 0.130 -2.285 5.022 0.00 0.00 0 +ATOM 189 H 1 1 1.726 -2.219 4.822 0.00 0.00 0 +ATOM 190 O 1 1 -0.979 -1.028 4.541 0.00 0.00 0 +ATOM 191 H 1 1 -1.128 -1.203 3.531 0.00 0.00 0 +ATOM 192 H 1 1 -0.811 -0.117 4.635 0.00 0.00 0 +ATOM 193 O 1 1 3.278 -6.534 1.371 0.00 0.00 0 +ATOM 194 H 1 1 4.268 -6.261 1.474 0.00 0.00 0 +ATOM 195 H 1 1 3.357 -7.483 1.664 0.00 0.00 0 +ATOM 196 O 1 1 5.687 -5.559 1.838 0.00 0.00 0 +ATOM 197 H 1 1 5.769 -5.419 2.810 0.00 0.00 0 +ATOM 198 H 1 1 5.882 -4.639 1.741 0.00 0.00 0 +ATOM 199 O 1 1 3.434 -6.202 5.077 0.00 0.00 0 +ATOM 200 H 1 1 2.495 -5.804 4.757 0.00 0.00 0 +ATOM 201 H 1 1 3.442 -7.104 4.656 0.00 0.00 0 +ATOM 202 O 1 1 5.538 -5.021 4.394 0.00 0.00 0 +ATOM 203 H 1 1 4.700 -5.451 4.634 0.00 0.00 0 +ATOM 204 H 1 1 5.084 -4.167 4.339 0.00 0.00 0 +ATOM 205 O 1 1 5.732 -3.027 1.344 0.00 0.00 0 +ATOM 206 H 1 1 6.460 -2.372 1.440 0.00 0.00 0 +ATOM 207 H 1 1 4.980 -2.480 1.575 0.00 0.00 0 +ATOM 208 O 1 1 3.264 -1.649 1.916 0.00 0.00 0 +ATOM 209 H 1 1 2.434 -2.158 1.666 0.00 0.00 0 +ATOM 210 H 1 1 3.190 -1.541 2.916 0.00 0.00 0 +ATOM 211 O 1 1 5.393 -2.158 5.086 0.00 0.00 0 +ATOM 212 H 1 1 5.471 -2.565 5.928 0.00 0.00 0 +ATOM 213 H 1 1 6.299 -1.786 4.991 0.00 0.00 0 +ATOM 214 O 1 1 2.943 -1.162 4.650 0.00 0.00 0 +ATOM 215 H 1 1 3.677 -1.624 5.071 0.00 0.00 0 +ATOM 216 H 1 1 3.225 -0.244 4.857 0.00 0.00 0 +ATOM 217 O 1 1 -5.548 1.203 1.186 0.00 0.00 0 +ATOM 218 H 1 1 -5.484 1.237 0.162 0.00 0.00 0 +ATOM 219 H 1 1 -6.423 1.694 1.317 0.00 0.00 0 +ATOM 220 O 1 1 -3.398 2.331 1.926 0.00 0.00 0 +ATOM 221 H 1 1 -4.276 1.871 1.615 0.00 0.00 0 +ATOM 222 H 1 1 -2.650 1.721 1.774 0.00 0.00 0 +ATOM 223 O 1 1 -5.727 1.429 4.913 0.00 0.00 0 +ATOM 224 H 1 1 -5.756 0.450 4.701 0.00 0.00 0 +ATOM 225 H 1 1 -6.624 1.679 4.780 0.00 0.00 0 +ATOM 226 O 1 1 -3.474 2.720 4.512 0.00 0.00 0 +ATOM 227 H 1 1 -3.374 2.874 3.480 0.00 0.00 0 +ATOM 228 H 1 1 -4.282 2.116 4.513 0.00 0.00 0 +ATOM 229 O 1 1 -3.563 5.001 1.500 0.00 0.00 0 +ATOM 230 H 1 1 -3.660 4.937 0.504 0.00 0.00 0 +ATOM 231 H 1 1 -3.495 3.997 1.669 0.00 0.00 0 +ATOM 232 O 1 1 -5.695 6.511 1.762 0.00 0.00 0 +ATOM 233 H 1 1 -4.847 5.943 1.765 0.00 0.00 0 +ATOM 234 H 1 1 -5.696 6.476 2.728 0.00 0.00 0 +ATOM 235 O 1 1 -3.208 5.207 5.374 0.00 0.00 0 +ATOM 236 H 1 1 -3.435 5.218 6.286 0.00 0.00 0 +ATOM 237 H 1 1 -3.455 4.199 5.234 0.00 0.00 0 +ATOM 238 O 1 1 -5.456 6.617 4.360 0.00 0.00 0 +ATOM 239 H 1 1 -5.485 7.485 4.760 0.00 0.00 0 +ATOM 240 H 1 1 -4.593 6.367 4.407 0.00 0.00 0 +ATOM 241 O 1 1 -1.252 0.795 1.320 0.00 0.00 0 +ATOM 242 H 1 1 -1.194 0.950 0.346 0.00 0.00 0 +ATOM 243 H 1 1 -0.421 1.225 1.524 0.00 0.00 0 +ATOM 244 O 1 1 0.888 2.217 1.795 0.00 0.00 0 +ATOM 245 H 1 1 1.004 2.483 2.732 0.00 0.00 0 +ATOM 246 H 1 1 1.784 1.866 1.842 0.00 0.00 0 +ATOM 247 O 1 1 -0.813 1.491 4.930 0.00 0.00 0 +ATOM 248 H 1 1 -1.613 1.872 4.643 0.00 0.00 0 +ATOM 249 H 1 1 -0.132 2.125 4.676 0.00 0.00 0 +ATOM 250 O 1 1 1.442 2.877 4.160 0.00 0.00 0 +ATOM 251 H 1 1 1.445 3.796 4.616 0.00 0.00 0 +ATOM 252 H 1 1 2.069 2.410 4.701 0.00 0.00 0 +ATOM 253 O 1 1 1.283 4.946 1.018 0.00 0.00 0 +ATOM 254 H 1 1 0.958 4.056 1.212 0.00 0.00 0 +ATOM 255 H 1 1 0.524 5.369 1.343 0.00 0.00 0 +ATOM 256 O 1 1 -1.120 6.016 1.965 0.00 0.00 0 +ATOM 257 H 1 1 -1.933 5.629 1.691 0.00 0.00 0 +ATOM 258 H 1 1 -1.132 6.009 3.026 0.00 0.00 0 +ATOM 259 O 1 1 1.495 5.218 5.299 0.00 0.00 0 +ATOM 260 H 1 1 1.225 5.307 6.147 0.00 0.00 0 +ATOM 261 H 1 1 2.287 5.938 5.200 0.00 0.00 0 +ATOM 262 O 1 1 -1.106 6.451 4.526 0.00 0.00 0 +ATOM 263 H 1 1 -1.878 5.904 4.849 0.00 0.00 0 +ATOM 264 H 1 1 -0.288 6.177 5.040 0.00 0.00 0 +ATOM 265 O 1 1 3.230 1.045 1.433 0.00 0.00 0 +ATOM 266 H 1 1 3.369 0.820 0.465 0.00 0.00 0 +ATOM 267 H 1 1 3.183 0.071 1.771 0.00 0.00 0 +ATOM 268 O 1 1 5.672 2.568 1.729 0.00 0.00 0 +ATOM 269 H 1 1 4.810 2.193 1.554 0.00 0.00 0 +ATOM 270 H 1 1 5.439 3.596 1.562 0.00 0.00 0 +ATOM 271 O 1 1 3.419 1.630 5.292 0.00 0.00 0 +ATOM 272 H 1 1 3.610 1.668 6.268 0.00 0.00 0 +ATOM 273 H 1 1 4.230 2.106 5.007 0.00 0.00 0 +ATOM 274 O 1 1 5.566 2.618 4.415 0.00 0.00 0 +ATOM 275 H 1 1 5.691 2.600 3.430 0.00 0.00 0 +ATOM 276 H 1 1 5.503 3.563 4.543 0.00 0.00 0 +ATOM 277 O 1 1 5.322 5.091 1.427 0.00 0.00 0 +ATOM 278 H 1 1 5.438 5.401 0.490 0.00 0.00 0 +ATOM 279 H 1 1 6.058 5.653 1.837 0.00 0.00 0 +ATOM 280 O 1 1 3.255 6.450 1.975 0.00 0.00 0 +ATOM 281 H 1 1 2.574 5.853 1.699 0.00 0.00 0 +ATOM 282 H 1 1 4.125 5.852 1.712 0.00 0.00 0 +ATOM 283 O 1 1 5.874 5.268 4.957 0.00 0.00 0 +ATOM 284 H 1 1 6.023 5.373 6.005 0.00 0.00 0 +ATOM 285 H 1 1 6.720 5.673 4.785 0.00 0.00 0 +ATOM 286 O 1 1 3.509 6.919 4.470 0.00 0.00 0 +ATOM 287 H 1 1 3.360 6.830 3.509 0.00 0.00 0 +ATOM 288 H 1 1 4.289 6.459 4.714 0.00 0.00 0 +END +TITLE Step: 260 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.713 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.539 -6.345 -4.959 0.00 0.00 0 +ATOM 2 H 1 1 -4.848 -5.707 -4.886 0.00 0.00 0 +ATOM 3 H 1 1 -6.358 -5.975 -4.680 0.00 0.00 0 +ATOM 4 O 1 1 -3.213 -4.852 -4.464 0.00 0.00 0 +ATOM 5 H 1 1 -3.077 -4.955 -3.477 0.00 0.00 0 +ATOM 6 H 1 1 -3.237 -3.870 -4.480 0.00 0.00 0 +ATOM 7 O 1 1 -5.343 -5.950 -1.603 0.00 0.00 0 +ATOM 8 H 1 1 -6.297 -5.665 -1.638 0.00 0.00 0 +ATOM 9 H 1 1 -5.397 -6.368 -0.690 0.00 0.00 0 +ATOM 10 O 1 1 -2.962 -5.210 -1.785 0.00 0.00 0 +ATOM 11 H 1 1 -3.895 -5.490 -1.885 0.00 0.00 0 +ATOM 12 H 1 1 -3.193 -4.287 -1.525 0.00 0.00 0 +ATOM 13 O 1 1 -3.379 -2.204 -4.974 0.00 0.00 0 +ATOM 14 H 1 1 -2.461 -1.852 -4.806 0.00 0.00 0 +ATOM 15 H 1 1 -3.388 -2.158 -5.976 0.00 0.00 0 +ATOM 16 O 1 1 -5.776 -1.633 -4.579 0.00 0.00 0 +ATOM 17 H 1 1 -4.928 -2.031 -4.939 0.00 0.00 0 +ATOM 18 H 1 1 -5.621 -1.506 -3.699 0.00 0.00 0 +ATOM 19 O 1 1 -3.270 -2.684 -1.268 0.00 0.00 0 +ATOM 20 H 1 1 -2.387 -2.306 -1.397 0.00 0.00 0 +ATOM 21 H 1 1 -3.308 -2.624 -0.279 0.00 0.00 0 +ATOM 22 O 1 1 -5.558 -1.344 -1.998 0.00 0.00 0 +ATOM 23 H 1 1 -4.852 -1.937 -1.649 0.00 0.00 0 +ATOM 24 H 1 1 -6.361 -1.748 -1.647 0.00 0.00 0 +ATOM 25 O 1 1 -1.315 -6.522 -5.099 0.00 0.00 0 +ATOM 26 H 1 1 -1.977 -5.796 -4.897 0.00 0.00 0 +ATOM 27 H 1 1 -1.340 -6.354 -6.045 0.00 0.00 0 +ATOM 28 O 1 1 0.991 -5.235 -4.664 0.00 0.00 0 +ATOM 29 H 1 1 0.232 -5.763 -4.795 0.00 0.00 0 +ATOM 30 H 1 1 0.889 -5.216 -3.652 0.00 0.00 0 +ATOM 31 O 1 1 -0.998 -6.643 -1.128 0.00 0.00 0 +ATOM 32 H 1 1 -1.717 -6.015 -1.575 0.00 0.00 0 +ATOM 33 H 1 1 -1.276 -6.401 -0.313 0.00 0.00 0 +ATOM 34 O 1 1 1.051 -5.279 -2.022 0.00 0.00 0 +ATOM 35 H 1 1 0.324 -5.775 -1.450 0.00 0.00 0 +ATOM 36 H 1 1 1.992 -5.862 -1.960 0.00 0.00 0 +ATOM 37 O 1 1 1.494 -2.494 -4.841 0.00 0.00 0 +ATOM 38 H 1 1 1.367 -3.461 -4.715 0.00 0.00 0 +ATOM 39 H 1 1 1.492 -2.562 -5.784 0.00 0.00 0 +ATOM 40 O 1 1 -1.052 -1.203 -4.626 0.00 0.00 0 +ATOM 41 H 1 1 -0.157 -1.449 -4.688 0.00 0.00 0 +ATOM 42 H 1 1 -1.106 -1.202 -3.637 0.00 0.00 0 +ATOM 43 O 1 1 1.105 -2.827 -1.286 0.00 0.00 0 +ATOM 44 H 1 1 1.076 -3.777 -1.677 0.00 0.00 0 +ATOM 45 H 1 1 2.034 -2.541 -1.326 0.00 0.00 0 +ATOM 46 O 1 1 -0.833 -1.256 -1.973 0.00 0.00 0 +ATOM 47 H 1 1 -0.012 -1.897 -1.613 0.00 0.00 0 +ATOM 48 H 1 1 -0.810 -0.385 -1.607 0.00 0.00 0 +ATOM 49 O 1 1 3.302 -6.469 -5.084 0.00 0.00 0 +ATOM 50 H 1 1 2.399 -6.175 -4.966 0.00 0.00 0 +ATOM 51 H 1 1 3.199 -6.495 -6.062 0.00 0.00 0 +ATOM 52 O 1 1 5.613 -5.348 -4.472 0.00 0.00 0 +ATOM 53 H 1 1 4.749 -5.834 -4.810 0.00 0.00 0 +ATOM 54 H 1 1 5.491 -4.375 -4.838 0.00 0.00 0 +ATOM 55 O 1 1 3.249 -6.286 -1.510 0.00 0.00 0 +ATOM 56 H 1 1 3.419 -7.200 -1.786 0.00 0.00 0 +ATOM 57 H 1 1 3.264 -6.399 -0.560 0.00 0.00 0 +ATOM 58 O 1 1 5.763 -5.382 -1.861 0.00 0.00 0 +ATOM 59 H 1 1 5.611 -5.368 -2.801 0.00 0.00 0 +ATOM 60 H 1 1 4.829 -5.677 -1.689 0.00 0.00 0 +ATOM 61 O 1 1 5.569 -2.991 -5.109 0.00 0.00 0 +ATOM 62 H 1 1 6.390 -2.409 -4.826 0.00 0.00 0 +ATOM 63 H 1 1 4.905 -2.420 -4.521 0.00 0.00 0 +ATOM 64 O 1 1 3.565 -1.269 -4.431 0.00 0.00 0 +ATOM 65 H 1 1 2.544 -1.640 -4.611 0.00 0.00 0 +ATOM 66 H 1 1 3.605 -1.298 -3.473 0.00 0.00 0 +ATOM 67 O 1 1 5.883 -2.787 -1.262 0.00 0.00 0 +ATOM 68 H 1 1 5.801 -3.645 -1.790 0.00 0.00 0 +ATOM 69 H 1 1 6.026 -3.214 -0.363 0.00 0.00 0 +ATOM 70 O 1 1 3.472 -1.463 -1.694 0.00 0.00 0 +ATOM 71 H 1 1 4.268 -1.800 -1.195 0.00 0.00 0 +ATOM 72 H 1 1 3.576 -0.482 -1.485 0.00 0.00 0 +ATOM 73 O 1 1 -5.932 1.444 -5.291 0.00 0.00 0 +ATOM 74 H 1 1 -6.082 0.458 -5.240 0.00 0.00 0 +ATOM 75 H 1 1 -5.771 1.455 -6.240 0.00 0.00 0 +ATOM 76 O 1 1 -3.734 2.741 -4.494 0.00 0.00 0 +ATOM 77 H 1 1 -4.413 2.145 -4.769 0.00 0.00 0 +ATOM 78 H 1 1 -2.885 2.171 -4.778 0.00 0.00 0 +ATOM 79 O 1 1 -5.655 1.486 -1.359 0.00 0.00 0 +ATOM 80 H 1 1 -5.741 0.531 -1.564 0.00 0.00 0 +ATOM 81 H 1 1 -6.505 1.832 -1.679 0.00 0.00 0 +ATOM 82 O 1 1 -3.234 2.554 -1.709 0.00 0.00 0 +ATOM 83 H 1 1 -3.493 2.683 -2.688 0.00 0.00 0 +ATOM 84 H 1 1 -4.115 2.125 -1.545 0.00 0.00 0 +ATOM 85 O 1 1 -3.313 5.375 -4.863 0.00 0.00 0 +ATOM 86 H 1 1 -3.361 4.368 -4.797 0.00 0.00 0 +ATOM 87 H 1 1 -4.073 5.927 -4.723 0.00 0.00 0 +ATOM 88 O 1 1 -5.563 6.760 -4.392 0.00 0.00 0 +ATOM 89 H 1 1 -5.400 7.621 -4.654 0.00 0.00 0 +ATOM 90 H 1 1 -5.605 6.877 -3.456 0.00 0.00 0 +ATOM 91 O 1 1 -3.379 5.214 -1.239 0.00 0.00 0 +ATOM 92 H 1 1 -3.369 4.291 -1.530 0.00 0.00 0 +ATOM 93 H 1 1 -2.545 5.596 -1.421 0.00 0.00 0 +ATOM 94 O 1 1 -5.338 6.864 -1.822 0.00 0.00 0 +ATOM 95 H 1 1 -4.996 7.721 -1.420 0.00 0.00 0 +ATOM 96 H 1 1 -4.614 6.165 -1.520 0.00 0.00 0 +ATOM 97 O 1 1 -1.757 1.321 -5.136 0.00 0.00 0 +ATOM 98 H 1 1 -1.501 0.408 -4.826 0.00 0.00 0 +ATOM 99 H 1 1 -1.278 1.327 -6.053 0.00 0.00 0 +ATOM 100 O 1 1 1.031 2.255 -4.808 0.00 0.00 0 +ATOM 101 H 1 1 0.035 2.137 -4.854 0.00 0.00 0 +ATOM 102 H 1 1 1.061 3.264 -4.851 0.00 0.00 0 +ATOM 103 O 1 1 -0.948 1.430 -1.142 0.00 0.00 0 +ATOM 104 H 1 1 -1.793 1.974 -1.334 0.00 0.00 0 +ATOM 105 H 1 1 -0.236 2.089 -1.083 0.00 0.00 0 +ATOM 106 O 1 1 1.452 2.611 -2.040 0.00 0.00 0 +ATOM 107 H 1 1 1.296 2.441 -2.981 0.00 0.00 0 +ATOM 108 H 1 1 1.490 3.658 -1.976 0.00 0.00 0 +ATOM 109 O 1 1 0.998 4.961 -4.655 0.00 0.00 0 +ATOM 110 H 1 1 0.213 5.665 -4.522 0.00 0.00 0 +ATOM 111 H 1 1 1.787 5.483 -4.423 0.00 0.00 0 +ATOM 112 O 1 1 -0.915 6.594 -4.502 0.00 0.00 0 +ATOM 113 H 1 1 -1.108 7.554 -4.714 0.00 0.00 0 +ATOM 114 H 1 1 -1.720 6.125 -4.692 0.00 0.00 0 +ATOM 115 O 1 1 1.228 5.025 -1.654 0.00 0.00 0 +ATOM 116 H 1 1 0.311 5.365 -1.710 0.00 0.00 0 +ATOM 117 H 1 1 1.330 5.033 -0.696 0.00 0.00 0 +ATOM 118 O 1 1 -1.033 6.510 -1.760 0.00 0.00 0 +ATOM 119 H 1 1 -0.926 7.373 -1.517 0.00 0.00 0 +ATOM 120 H 1 1 -1.147 6.614 -2.738 0.00 0.00 0 +ATOM 121 O 1 1 3.579 1.270 -4.896 0.00 0.00 0 +ATOM 122 H 1 1 3.562 0.308 -4.692 0.00 0.00 0 +ATOM 123 H 1 1 2.634 1.364 -4.902 0.00 0.00 0 +ATOM 124 O 1 1 5.747 2.846 -4.405 0.00 0.00 0 +ATOM 125 H 1 1 6.503 2.314 -4.745 0.00 0.00 0 +ATOM 126 H 1 1 5.123 2.137 -4.616 0.00 0.00 0 +ATOM 127 O 1 1 3.635 1.141 -1.221 0.00 0.00 0 +ATOM 128 H 1 1 2.889 1.747 -1.500 0.00 0.00 0 +ATOM 129 H 1 1 4.434 1.698 -1.252 0.00 0.00 0 +ATOM 130 O 1 1 5.474 2.821 -1.718 0.00 0.00 0 +ATOM 131 H 1 1 5.443 2.901 -2.721 0.00 0.00 0 +ATOM 132 H 1 1 5.532 3.693 -1.399 0.00 0.00 0 +ATOM 133 O 1 1 5.926 5.535 -5.187 0.00 0.00 0 +ATOM 134 H 1 1 6.717 5.918 -4.779 0.00 0.00 0 +ATOM 135 H 1 1 5.817 4.751 -4.609 0.00 0.00 0 +ATOM 136 O 1 1 3.394 6.440 -4.656 0.00 0.00 0 +ATOM 137 H 1 1 3.492 7.337 -4.940 0.00 0.00 0 +ATOM 138 H 1 1 4.271 6.066 -5.055 0.00 0.00 0 +ATOM 139 O 1 1 5.942 5.925 -1.064 0.00 0.00 0 +ATOM 140 H 1 1 6.773 6.363 -1.407 0.00 0.00 0 +ATOM 141 H 1 1 5.215 6.417 -1.384 0.00 0.00 0 +ATOM 142 O 1 1 3.490 6.697 -1.958 0.00 0.00 0 +ATOM 143 H 1 1 2.705 6.212 -1.673 0.00 0.00 0 +ATOM 144 H 1 1 3.323 6.617 -2.988 0.00 0.00 0 +ATOM 145 O 1 1 -5.870 -6.820 0.837 0.00 0.00 0 +ATOM 146 H 1 1 -6.719 -6.535 1.262 0.00 0.00 0 +ATOM 147 H 1 1 -5.805 -7.867 0.939 0.00 0.00 0 +ATOM 148 O 1 1 -3.719 -5.283 1.733 0.00 0.00 0 +ATOM 149 H 1 1 -4.325 -6.002 1.544 0.00 0.00 0 +ATOM 150 H 1 1 -2.997 -5.883 1.840 0.00 0.00 0 +ATOM 151 O 1 1 -5.747 -6.629 5.177 0.00 0.00 0 +ATOM 152 H 1 1 -5.776 -6.726 6.117 0.00 0.00 0 +ATOM 153 H 1 1 -6.615 -6.159 5.218 0.00 0.00 0 +ATOM 154 O 1 1 -3.582 -4.965 4.181 0.00 0.00 0 +ATOM 155 H 1 1 -3.834 -4.962 3.264 0.00 0.00 0 +ATOM 156 H 1 1 -4.305 -5.485 4.558 0.00 0.00 0 +ATOM 157 O 1 1 -3.444 -2.592 1.380 0.00 0.00 0 +ATOM 158 H 1 1 -3.545 -3.558 1.443 0.00 0.00 0 +ATOM 159 H 1 1 -2.534 -2.634 1.685 0.00 0.00 0 +ATOM 160 O 1 1 -5.705 -1.441 1.582 0.00 0.00 0 +ATOM 161 H 1 1 -4.801 -1.821 1.425 0.00 0.00 0 +ATOM 162 H 1 1 -5.530 -0.466 1.533 0.00 0.00 0 +ATOM 163 O 1 1 -3.517 -2.348 4.998 0.00 0.00 0 +ATOM 164 H 1 1 -3.443 -3.305 4.843 0.00 0.00 0 +ATOM 165 H 1 1 -2.636 -1.950 4.926 0.00 0.00 0 +ATOM 166 O 1 1 -5.767 -1.151 4.385 0.00 0.00 0 +ATOM 167 H 1 1 -5.662 -1.523 3.515 0.00 0.00 0 +ATOM 168 H 1 1 -5.026 -1.629 4.661 0.00 0.00 0 +ATOM 169 O 1 1 -1.558 -6.809 2.002 0.00 0.00 0 +ATOM 170 H 1 1 -0.663 -6.420 2.090 0.00 0.00 0 +ATOM 171 H 1 1 -1.414 -7.773 1.796 0.00 0.00 0 +ATOM 172 O 1 1 0.980 -5.477 1.817 0.00 0.00 0 +ATOM 173 H 1 1 1.042 -5.327 2.729 0.00 0.00 0 +ATOM 174 H 1 1 1.790 -5.996 1.705 0.00 0.00 0 +ATOM 175 O 1 1 -1.394 -6.157 5.122 0.00 0.00 0 +ATOM 176 H 1 1 -2.149 -5.717 4.655 0.00 0.00 0 +ATOM 177 H 1 1 -1.635 -7.013 4.819 0.00 0.00 0 +ATOM 178 O 1 1 1.121 -5.264 4.707 0.00 0.00 0 +ATOM 179 H 1 1 0.160 -5.461 4.945 0.00 0.00 0 +ATOM 180 H 1 1 0.998 -4.266 4.865 0.00 0.00 0 +ATOM 181 O 1 1 1.056 -2.986 1.260 0.00 0.00 0 +ATOM 182 H 1 1 1.005 -3.031 0.341 0.00 0.00 0 +ATOM 183 H 1 1 0.905 -3.904 1.243 0.00 0.00 0 +ATOM 184 O 1 1 -1.091 -1.708 2.032 0.00 0.00 0 +ATOM 185 H 1 1 -0.040 -1.822 1.884 0.00 0.00 0 +ATOM 186 H 1 1 -1.335 -0.732 1.760 0.00 0.00 0 +ATOM 187 O 1 1 1.036 -2.805 5.108 0.00 0.00 0 +ATOM 188 H 1 1 0.145 -2.285 5.038 0.00 0.00 0 +ATOM 189 H 1 1 1.815 -2.174 4.781 0.00 0.00 0 +ATOM 190 O 1 1 -1.002 -1.044 4.534 0.00 0.00 0 +ATOM 191 H 1 1 -1.079 -1.163 3.639 0.00 0.00 0 +ATOM 192 H 1 1 -0.792 -0.141 4.636 0.00 0.00 0 +ATOM 193 O 1 1 3.266 -6.534 1.388 0.00 0.00 0 +ATOM 194 H 1 1 4.173 -6.239 1.401 0.00 0.00 0 +ATOM 195 H 1 1 3.385 -7.525 1.640 0.00 0.00 0 +ATOM 196 O 1 1 5.701 -5.571 1.837 0.00 0.00 0 +ATOM 197 H 1 1 5.800 -5.441 2.813 0.00 0.00 0 +ATOM 198 H 1 1 5.850 -4.583 1.731 0.00 0.00 0 +ATOM 199 O 1 1 3.435 -6.201 5.052 0.00 0.00 0 +ATOM 200 H 1 1 2.489 -5.783 4.798 0.00 0.00 0 +ATOM 201 H 1 1 3.469 -7.189 4.667 0.00 0.00 0 +ATOM 202 O 1 1 5.536 -5.022 4.392 0.00 0.00 0 +ATOM 203 H 1 1 4.667 -5.479 4.645 0.00 0.00 0 +ATOM 204 H 1 1 5.113 -4.098 4.325 0.00 0.00 0 +ATOM 205 O 1 1 5.740 -3.028 1.345 0.00 0.00 0 +ATOM 206 H 1 1 6.492 -2.253 1.495 0.00 0.00 0 +ATOM 207 H 1 1 5.028 -2.445 1.632 0.00 0.00 0 +ATOM 208 O 1 1 3.256 -1.633 1.913 0.00 0.00 0 +ATOM 209 H 1 1 2.375 -2.028 1.740 0.00 0.00 0 +ATOM 210 H 1 1 3.189 -1.605 2.905 0.00 0.00 0 +ATOM 211 O 1 1 5.380 -2.160 5.045 0.00 0.00 0 +ATOM 212 H 1 1 5.471 -2.610 5.968 0.00 0.00 0 +ATOM 213 H 1 1 6.243 -1.777 4.933 0.00 0.00 0 +ATOM 214 O 1 1 2.939 -1.164 4.654 0.00 0.00 0 +ATOM 215 H 1 1 3.712 -1.640 4.963 0.00 0.00 0 +ATOM 216 H 1 1 3.242 -0.266 4.842 0.00 0.00 0 +ATOM 217 O 1 1 -5.546 1.217 1.183 0.00 0.00 0 +ATOM 218 H 1 1 -5.494 1.209 0.212 0.00 0.00 0 +ATOM 219 H 1 1 -6.460 1.698 1.361 0.00 0.00 0 +ATOM 220 O 1 1 -3.402 2.336 1.912 0.00 0.00 0 +ATOM 221 H 1 1 -4.216 1.815 1.611 0.00 0.00 0 +ATOM 222 H 1 1 -2.696 1.616 1.805 0.00 0.00 0 +ATOM 223 O 1 1 -5.720 1.418 4.892 0.00 0.00 0 +ATOM 224 H 1 1 -5.784 0.450 4.651 0.00 0.00 0 +ATOM 225 H 1 1 -6.718 1.698 4.743 0.00 0.00 0 +ATOM 226 O 1 1 -3.482 2.737 4.512 0.00 0.00 0 +ATOM 227 H 1 1 -3.463 2.879 3.510 0.00 0.00 0 +ATOM 228 H 1 1 -4.354 2.122 4.463 0.00 0.00 0 +ATOM 229 O 1 1 -3.562 4.996 1.515 0.00 0.00 0 +ATOM 230 H 1 1 -3.680 4.944 0.551 0.00 0.00 0 +ATOM 231 H 1 1 -3.499 4.039 1.656 0.00 0.00 0 +ATOM 232 O 1 1 -5.696 6.504 1.755 0.00 0.00 0 +ATOM 233 H 1 1 -4.916 5.895 1.786 0.00 0.00 0 +ATOM 234 H 1 1 -5.728 6.462 2.756 0.00 0.00 0 +ATOM 235 O 1 1 -3.192 5.196 5.357 0.00 0.00 0 +ATOM 236 H 1 1 -3.487 5.239 6.306 0.00 0.00 0 +ATOM 237 H 1 1 -3.421 4.338 5.228 0.00 0.00 0 +ATOM 238 O 1 1 -5.461 6.614 4.358 0.00 0.00 0 +ATOM 239 H 1 1 -5.395 7.574 4.625 0.00 0.00 0 +ATOM 240 H 1 1 -4.497 6.290 4.460 0.00 0.00 0 +ATOM 241 O 1 1 -1.261 0.794 1.320 0.00 0.00 0 +ATOM 242 H 1 1 -1.172 0.876 0.248 0.00 0.00 0 +ATOM 243 H 1 1 -0.402 1.369 1.616 0.00 0.00 0 +ATOM 244 O 1 1 0.883 2.221 1.775 0.00 0.00 0 +ATOM 245 H 1 1 0.989 2.536 2.683 0.00 0.00 0 +ATOM 246 H 1 1 1.879 1.842 1.825 0.00 0.00 0 +ATOM 247 O 1 1 -0.830 1.514 4.904 0.00 0.00 0 +ATOM 248 H 1 1 -1.592 2.004 4.584 0.00 0.00 0 +ATOM 249 H 1 1 -0.152 2.104 4.531 0.00 0.00 0 +ATOM 250 O 1 1 1.409 2.885 4.155 0.00 0.00 0 +ATOM 251 H 1 1 1.462 3.734 4.640 0.00 0.00 0 +ATOM 252 H 1 1 2.068 2.413 4.741 0.00 0.00 0 +ATOM 253 O 1 1 1.283 4.950 1.010 0.00 0.00 0 +ATOM 254 H 1 1 0.957 4.059 1.250 0.00 0.00 0 +ATOM 255 H 1 1 0.504 5.364 1.396 0.00 0.00 0 +ATOM 256 O 1 1 -1.122 6.014 1.960 0.00 0.00 0 +ATOM 257 H 1 1 -1.993 5.630 1.725 0.00 0.00 0 +ATOM 258 H 1 1 -1.141 5.990 2.908 0.00 0.00 0 +ATOM 259 O 1 1 1.493 5.231 5.281 0.00 0.00 0 +ATOM 260 H 1 1 1.147 5.324 6.171 0.00 0.00 0 +ATOM 261 H 1 1 2.259 5.876 5.108 0.00 0.00 0 +ATOM 262 O 1 1 -1.104 6.446 4.530 0.00 0.00 0 +ATOM 263 H 1 1 -1.904 5.970 4.766 0.00 0.00 0 +ATOM 264 H 1 1 -0.351 6.163 5.029 0.00 0.00 0 +ATOM 265 O 1 1 3.218 1.058 1.441 0.00 0.00 0 +ATOM 266 H 1 1 3.360 0.859 0.514 0.00 0.00 0 +ATOM 267 H 1 1 3.170 0.089 1.804 0.00 0.00 0 +ATOM 268 O 1 1 5.684 2.551 1.736 0.00 0.00 0 +ATOM 269 H 1 1 4.768 2.236 1.553 0.00 0.00 0 +ATOM 270 H 1 1 5.476 3.527 1.712 0.00 0.00 0 +ATOM 271 O 1 1 3.427 1.609 5.263 0.00 0.00 0 +ATOM 272 H 1 1 3.655 1.708 6.240 0.00 0.00 0 +ATOM 273 H 1 1 4.297 2.100 4.980 0.00 0.00 0 +ATOM 274 O 1 1 5.574 2.624 4.413 0.00 0.00 0 +ATOM 275 H 1 1 5.739 2.617 3.494 0.00 0.00 0 +ATOM 276 H 1 1 5.482 3.595 4.477 0.00 0.00 0 +ATOM 277 O 1 1 5.341 5.094 1.422 0.00 0.00 0 +ATOM 278 H 1 1 5.415 5.369 0.492 0.00 0.00 0 +ATOM 279 H 1 1 6.060 5.640 1.820 0.00 0.00 0 +ATOM 280 O 1 1 3.243 6.456 1.948 0.00 0.00 0 +ATOM 281 H 1 1 2.482 5.764 1.689 0.00 0.00 0 +ATOM 282 H 1 1 4.083 5.778 1.622 0.00 0.00 0 +ATOM 283 O 1 1 5.863 5.290 4.936 0.00 0.00 0 +ATOM 284 H 1 1 5.933 5.402 5.925 0.00 0.00 0 +ATOM 285 H 1 1 6.757 5.664 4.780 0.00 0.00 0 +ATOM 286 O 1 1 3.491 6.909 4.452 0.00 0.00 0 +ATOM 287 H 1 1 3.395 6.773 3.518 0.00 0.00 0 +ATOM 288 H 1 1 4.368 6.407 4.659 0.00 0.00 0 +END +TITLE Step: 270 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.698 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.534 -6.354 -4.973 0.00 0.00 0 +ATOM 2 H 1 1 -4.870 -5.653 -4.880 0.00 0.00 0 +ATOM 3 H 1 1 -6.402 -5.909 -4.686 0.00 0.00 0 +ATOM 4 O 1 1 -3.210 -4.847 -4.474 0.00 0.00 0 +ATOM 5 H 1 1 -3.038 -4.990 -3.487 0.00 0.00 0 +ATOM 6 H 1 1 -3.203 -3.859 -4.523 0.00 0.00 0 +ATOM 7 O 1 1 -5.329 -5.953 -1.610 0.00 0.00 0 +ATOM 8 H 1 1 -6.425 -5.626 -1.623 0.00 0.00 0 +ATOM 9 H 1 1 -5.366 -6.380 -0.712 0.00 0.00 0 +ATOM 10 O 1 1 -2.974 -5.207 -1.782 0.00 0.00 0 +ATOM 11 H 1 1 -3.998 -5.450 -1.845 0.00 0.00 0 +ATOM 12 H 1 1 -3.215 -4.278 -1.499 0.00 0.00 0 +ATOM 13 O 1 1 -3.385 -2.189 -4.965 0.00 0.00 0 +ATOM 14 H 1 1 -2.447 -1.817 -4.850 0.00 0.00 0 +ATOM 15 H 1 1 -3.366 -2.229 -5.977 0.00 0.00 0 +ATOM 16 O 1 1 -5.798 -1.606 -4.598 0.00 0.00 0 +ATOM 17 H 1 1 -4.901 -2.052 -4.905 0.00 0.00 0 +ATOM 18 H 1 1 -5.562 -1.505 -3.563 0.00 0.00 0 +ATOM 19 O 1 1 -3.279 -2.689 -1.264 0.00 0.00 0 +ATOM 20 H 1 1 -2.396 -2.253 -1.335 0.00 0.00 0 +ATOM 21 H 1 1 -3.331 -2.556 -0.272 0.00 0.00 0 +ATOM 22 O 1 1 -5.574 -1.326 -2.011 0.00 0.00 0 +ATOM 23 H 1 1 -4.873 -1.877 -1.686 0.00 0.00 0 +ATOM 24 H 1 1 -6.335 -1.780 -1.574 0.00 0.00 0 +ATOM 25 O 1 1 -1.305 -6.544 -5.085 0.00 0.00 0 +ATOM 26 H 1 1 -1.956 -5.792 -4.900 0.00 0.00 0 +ATOM 27 H 1 1 -1.346 -6.434 -6.120 0.00 0.00 0 +ATOM 28 O 1 1 0.987 -5.217 -4.662 0.00 0.00 0 +ATOM 29 H 1 1 0.144 -5.764 -4.736 0.00 0.00 0 +ATOM 30 H 1 1 0.861 -5.178 -3.652 0.00 0.00 0 +ATOM 31 O 1 1 -1.002 -6.643 -1.126 0.00 0.00 0 +ATOM 32 H 1 1 -1.739 -6.099 -1.596 0.00 0.00 0 +ATOM 33 H 1 1 -1.371 -6.398 -0.228 0.00 0.00 0 +ATOM 34 O 1 1 1.056 -5.287 -2.010 0.00 0.00 0 +ATOM 35 H 1 1 0.360 -5.769 -1.505 0.00 0.00 0 +ATOM 36 H 1 1 1.968 -5.774 -2.003 0.00 0.00 0 +ATOM 37 O 1 1 1.481 -2.509 -4.831 0.00 0.00 0 +ATOM 38 H 1 1 1.315 -3.419 -4.657 0.00 0.00 0 +ATOM 39 H 1 1 1.480 -2.612 -5.819 0.00 0.00 0 +ATOM 40 O 1 1 -1.063 -1.198 -4.616 0.00 0.00 0 +ATOM 41 H 1 1 -0.115 -1.501 -4.686 0.00 0.00 0 +ATOM 42 H 1 1 -1.057 -1.158 -3.630 0.00 0.00 0 +ATOM 43 O 1 1 1.113 -2.812 -1.292 0.00 0.00 0 +ATOM 44 H 1 1 1.062 -3.706 -1.598 0.00 0.00 0 +ATOM 45 H 1 1 2.074 -2.522 -1.300 0.00 0.00 0 +ATOM 46 O 1 1 -0.829 -1.277 -1.969 0.00 0.00 0 +ATOM 47 H 1 1 0.075 -1.886 -1.606 0.00 0.00 0 +ATOM 48 H 1 1 -0.780 -0.311 -1.584 0.00 0.00 0 +ATOM 49 O 1 1 3.317 -6.451 -5.072 0.00 0.00 0 +ATOM 50 H 1 1 2.354 -6.168 -4.913 0.00 0.00 0 +ATOM 51 H 1 1 3.230 -6.423 -6.039 0.00 0.00 0 +ATOM 52 O 1 1 5.634 -5.342 -4.460 0.00 0.00 0 +ATOM 53 H 1 1 4.755 -5.900 -4.825 0.00 0.00 0 +ATOM 54 H 1 1 5.505 -4.434 -4.862 0.00 0.00 0 +ATOM 55 O 1 1 3.275 -6.288 -1.506 0.00 0.00 0 +ATOM 56 H 1 1 3.400 -7.233 -1.857 0.00 0.00 0 +ATOM 57 H 1 1 3.278 -6.450 -0.524 0.00 0.00 0 +ATOM 58 O 1 1 5.773 -5.384 -1.858 0.00 0.00 0 +ATOM 59 H 1 1 5.573 -5.370 -2.794 0.00 0.00 0 +ATOM 60 H 1 1 4.839 -5.685 -1.621 0.00 0.00 0 +ATOM 61 O 1 1 5.578 -2.982 -5.099 0.00 0.00 0 +ATOM 62 H 1 1 6.333 -2.482 -4.873 0.00 0.00 0 +ATOM 63 H 1 1 4.941 -2.417 -4.562 0.00 0.00 0 +ATOM 64 O 1 1 3.548 -1.264 -4.421 0.00 0.00 0 +ATOM 65 H 1 1 2.661 -1.697 -4.503 0.00 0.00 0 +ATOM 66 H 1 1 3.547 -1.376 -3.468 0.00 0.00 0 +ATOM 67 O 1 1 5.899 -2.796 -1.263 0.00 0.00 0 +ATOM 68 H 1 1 5.852 -3.580 -1.769 0.00 0.00 0 +ATOM 69 H 1 1 6.106 -3.265 -0.456 0.00 0.00 0 +ATOM 70 O 1 1 3.467 -1.455 -1.702 0.00 0.00 0 +ATOM 71 H 1 1 4.358 -1.871 -1.242 0.00 0.00 0 +ATOM 72 H 1 1 3.487 -0.527 -1.391 0.00 0.00 0 +ATOM 73 O 1 1 -5.933 1.442 -5.276 0.00 0.00 0 +ATOM 74 H 1 1 -6.012 0.462 -5.233 0.00 0.00 0 +ATOM 75 H 1 1 -5.755 1.410 -6.245 0.00 0.00 0 +ATOM 76 O 1 1 -3.726 2.759 -4.489 0.00 0.00 0 +ATOM 77 H 1 1 -4.456 2.079 -4.711 0.00 0.00 0 +ATOM 78 H 1 1 -2.931 2.171 -4.714 0.00 0.00 0 +ATOM 79 O 1 1 -5.664 1.491 -1.356 0.00 0.00 0 +ATOM 80 H 1 1 -5.773 0.542 -1.589 0.00 0.00 0 +ATOM 81 H 1 1 -6.525 1.841 -1.613 0.00 0.00 0 +ATOM 82 O 1 1 -3.220 2.568 -1.692 0.00 0.00 0 +ATOM 83 H 1 1 -3.543 2.637 -2.667 0.00 0.00 0 +ATOM 84 H 1 1 -4.104 2.116 -1.517 0.00 0.00 0 +ATOM 85 O 1 1 -3.290 5.377 -4.838 0.00 0.00 0 +ATOM 86 H 1 1 -3.402 4.319 -4.695 0.00 0.00 0 +ATOM 87 H 1 1 -4.205 5.889 -4.718 0.00 0.00 0 +ATOM 88 O 1 1 -5.537 6.742 -4.404 0.00 0.00 0 +ATOM 89 H 1 1 -5.453 7.743 -4.639 0.00 0.00 0 +ATOM 90 H 1 1 -5.609 6.790 -3.391 0.00 0.00 0 +ATOM 91 O 1 1 -3.384 5.228 -1.220 0.00 0.00 0 +ATOM 92 H 1 1 -3.359 4.336 -1.538 0.00 0.00 0 +ATOM 93 H 1 1 -2.497 5.570 -1.383 0.00 0.00 0 +ATOM 94 O 1 1 -5.329 6.870 -1.834 0.00 0.00 0 +ATOM 95 H 1 1 -4.892 7.716 -1.349 0.00 0.00 0 +ATOM 96 H 1 1 -4.663 6.199 -1.529 0.00 0.00 0 +ATOM 97 O 1 1 -1.766 1.318 -5.138 0.00 0.00 0 +ATOM 98 H 1 1 -1.478 0.516 -4.780 0.00 0.00 0 +ATOM 99 H 1 1 -1.315 1.322 -5.999 0.00 0.00 0 +ATOM 100 O 1 1 1.034 2.271 -4.809 0.00 0.00 0 +ATOM 101 H 1 1 0.072 2.185 -4.798 0.00 0.00 0 +ATOM 102 H 1 1 1.004 3.283 -4.808 0.00 0.00 0 +ATOM 103 O 1 1 -0.936 1.409 -1.150 0.00 0.00 0 +ATOM 104 H 1 1 -1.766 1.964 -1.375 0.00 0.00 0 +ATOM 105 H 1 1 -0.204 2.035 -1.163 0.00 0.00 0 +ATOM 106 O 1 1 1.484 2.585 -2.029 0.00 0.00 0 +ATOM 107 H 1 1 1.317 2.436 -2.954 0.00 0.00 0 +ATOM 108 H 1 1 1.437 3.594 -2.048 0.00 0.00 0 +ATOM 109 O 1 1 0.992 4.949 -4.634 0.00 0.00 0 +ATOM 110 H 1 1 0.304 5.588 -4.556 0.00 0.00 0 +ATOM 111 H 1 1 1.765 5.536 -4.383 0.00 0.00 0 +ATOM 112 O 1 1 -0.926 6.595 -4.480 0.00 0.00 0 +ATOM 113 H 1 1 -1.012 7.501 -4.744 0.00 0.00 0 +ATOM 114 H 1 1 -1.769 6.131 -4.701 0.00 0.00 0 +ATOM 115 O 1 1 1.246 5.005 -1.665 0.00 0.00 0 +ATOM 116 H 1 1 0.347 5.395 -1.676 0.00 0.00 0 +ATOM 117 H 1 1 1.350 4.995 -0.625 0.00 0.00 0 +ATOM 118 O 1 1 -1.022 6.500 -1.770 0.00 0.00 0 +ATOM 119 H 1 1 -0.897 7.432 -1.391 0.00 0.00 0 +ATOM 120 H 1 1 -1.178 6.695 -2.689 0.00 0.00 0 +ATOM 121 O 1 1 3.600 1.278 -4.892 0.00 0.00 0 +ATOM 122 H 1 1 3.587 0.355 -4.658 0.00 0.00 0 +ATOM 123 H 1 1 2.523 1.323 -4.812 0.00 0.00 0 +ATOM 124 O 1 1 5.728 2.852 -4.403 0.00 0.00 0 +ATOM 125 H 1 1 6.551 2.378 -4.747 0.00 0.00 0 +ATOM 126 H 1 1 5.175 2.058 -4.609 0.00 0.00 0 +ATOM 127 O 1 1 3.627 1.135 -1.235 0.00 0.00 0 +ATOM 128 H 1 1 2.815 1.831 -1.502 0.00 0.00 0 +ATOM 129 H 1 1 4.415 1.613 -1.318 0.00 0.00 0 +ATOM 130 O 1 1 5.457 2.827 -1.710 0.00 0.00 0 +ATOM 131 H 1 1 5.409 2.919 -2.698 0.00 0.00 0 +ATOM 132 H 1 1 5.545 3.696 -1.364 0.00 0.00 0 +ATOM 133 O 1 1 5.911 5.537 -5.179 0.00 0.00 0 +ATOM 134 H 1 1 6.750 5.856 -4.838 0.00 0.00 0 +ATOM 135 H 1 1 5.790 4.740 -4.664 0.00 0.00 0 +ATOM 136 O 1 1 3.384 6.433 -4.647 0.00 0.00 0 +ATOM 137 H 1 1 3.560 7.379 -4.964 0.00 0.00 0 +ATOM 138 H 1 1 4.265 6.175 -5.065 0.00 0.00 0 +ATOM 139 O 1 1 5.953 5.919 -1.074 0.00 0.00 0 +ATOM 140 H 1 1 6.762 6.311 -1.390 0.00 0.00 0 +ATOM 141 H 1 1 5.248 6.378 -1.479 0.00 0.00 0 +ATOM 142 O 1 1 3.482 6.673 -1.972 0.00 0.00 0 +ATOM 143 H 1 1 2.640 6.190 -1.729 0.00 0.00 0 +ATOM 144 H 1 1 3.371 6.652 -2.919 0.00 0.00 0 +ATOM 145 O 1 1 -5.863 -6.833 0.850 0.00 0.00 0 +ATOM 146 H 1 1 -6.681 -6.478 1.206 0.00 0.00 0 +ATOM 147 H 1 1 -5.798 -7.818 1.023 0.00 0.00 0 +ATOM 148 O 1 1 -3.719 -5.308 1.720 0.00 0.00 0 +ATOM 149 H 1 1 -4.370 -6.030 1.574 0.00 0.00 0 +ATOM 150 H 1 1 -2.971 -5.921 1.882 0.00 0.00 0 +ATOM 151 O 1 1 -5.754 -6.618 5.164 0.00 0.00 0 +ATOM 152 H 1 1 -5.670 -6.779 6.139 0.00 0.00 0 +ATOM 153 H 1 1 -6.570 -6.190 5.165 0.00 0.00 0 +ATOM 154 O 1 1 -3.565 -4.986 4.175 0.00 0.00 0 +ATOM 155 H 1 1 -3.852 -4.947 3.222 0.00 0.00 0 +ATOM 156 H 1 1 -4.346 -5.445 4.542 0.00 0.00 0 +ATOM 157 O 1 1 -3.449 -2.584 1.387 0.00 0.00 0 +ATOM 158 H 1 1 -3.507 -3.489 1.514 0.00 0.00 0 +ATOM 159 H 1 1 -2.502 -2.662 1.654 0.00 0.00 0 +ATOM 160 O 1 1 -5.729 -1.448 1.571 0.00 0.00 0 +ATOM 161 H 1 1 -4.817 -1.800 1.475 0.00 0.00 0 +ATOM 162 H 1 1 -5.551 -0.450 1.545 0.00 0.00 0 +ATOM 163 O 1 1 -3.513 -2.341 4.995 0.00 0.00 0 +ATOM 164 H 1 1 -3.392 -3.288 4.906 0.00 0.00 0 +ATOM 165 H 1 1 -2.586 -1.969 4.929 0.00 0.00 0 +ATOM 166 O 1 1 -5.761 -1.164 4.399 0.00 0.00 0 +ATOM 167 H 1 1 -5.701 -1.590 3.489 0.00 0.00 0 +ATOM 168 H 1 1 -4.986 -1.669 4.732 0.00 0.00 0 +ATOM 169 O 1 1 -1.544 -6.797 2.008 0.00 0.00 0 +ATOM 170 H 1 1 -0.670 -6.384 2.045 0.00 0.00 0 +ATOM 171 H 1 1 -1.363 -7.721 1.778 0.00 0.00 0 +ATOM 172 O 1 1 0.968 -5.475 1.799 0.00 0.00 0 +ATOM 173 H 1 1 1.164 -5.314 2.719 0.00 0.00 0 +ATOM 174 H 1 1 1.835 -6.016 1.721 0.00 0.00 0 +ATOM 175 O 1 1 -1.398 -6.145 5.115 0.00 0.00 0 +ATOM 176 H 1 1 -2.147 -5.685 4.744 0.00 0.00 0 +ATOM 177 H 1 1 -1.590 -7.011 4.783 0.00 0.00 0 +ATOM 178 O 1 1 1.122 -5.269 4.703 0.00 0.00 0 +ATOM 179 H 1 1 0.244 -5.543 5.007 0.00 0.00 0 +ATOM 180 H 1 1 1.087 -4.280 4.847 0.00 0.00 0 +ATOM 181 O 1 1 1.061 -2.985 1.255 0.00 0.00 0 +ATOM 182 H 1 1 0.983 -3.044 0.244 0.00 0.00 0 +ATOM 183 H 1 1 0.794 -3.981 1.329 0.00 0.00 0 +ATOM 184 O 1 1 -1.095 -1.703 2.017 0.00 0.00 0 +ATOM 185 H 1 1 -0.085 -1.847 1.920 0.00 0.00 0 +ATOM 186 H 1 1 -1.300 -0.790 1.781 0.00 0.00 0 +ATOM 187 O 1 1 1.030 -2.805 5.084 0.00 0.00 0 +ATOM 188 H 1 1 0.255 -2.283 5.033 0.00 0.00 0 +ATOM 189 H 1 1 1.825 -2.135 4.788 0.00 0.00 0 +ATOM 190 O 1 1 -1.027 -1.071 4.543 0.00 0.00 0 +ATOM 191 H 1 1 -1.044 -1.153 3.582 0.00 0.00 0 +ATOM 192 H 1 1 -0.778 -0.030 4.651 0.00 0.00 0 +ATOM 193 O 1 1 3.255 -6.542 1.405 0.00 0.00 0 +ATOM 194 H 1 1 4.134 -6.171 1.351 0.00 0.00 0 +ATOM 195 H 1 1 3.394 -7.501 1.604 0.00 0.00 0 +ATOM 196 O 1 1 5.715 -5.580 1.841 0.00 0.00 0 +ATOM 197 H 1 1 5.808 -5.487 2.820 0.00 0.00 0 +ATOM 198 H 1 1 5.791 -4.531 1.675 0.00 0.00 0 +ATOM 199 O 1 1 3.432 -6.202 5.031 0.00 0.00 0 +ATOM 200 H 1 1 2.515 -5.817 4.871 0.00 0.00 0 +ATOM 201 H 1 1 3.448 -7.190 4.733 0.00 0.00 0 +ATOM 202 O 1 1 5.530 -5.020 4.392 0.00 0.00 0 +ATOM 203 H 1 1 4.639 -5.523 4.673 0.00 0.00 0 +ATOM 204 H 1 1 5.218 -4.106 4.325 0.00 0.00 0 +ATOM 205 O 1 1 5.757 -3.020 1.349 0.00 0.00 0 +ATOM 206 H 1 1 6.477 -2.259 1.521 0.00 0.00 0 +ATOM 207 H 1 1 5.033 -2.422 1.672 0.00 0.00 0 +ATOM 208 O 1 1 3.248 -1.612 1.918 0.00 0.00 0 +ATOM 209 H 1 1 2.330 -1.935 1.796 0.00 0.00 0 +ATOM 210 H 1 1 3.191 -1.660 2.855 0.00 0.00 0 +ATOM 211 O 1 1 5.363 -2.166 5.016 0.00 0.00 0 +ATOM 212 H 1 1 5.468 -2.611 5.965 0.00 0.00 0 +ATOM 213 H 1 1 6.229 -1.746 4.868 0.00 0.00 0 +ATOM 214 O 1 1 2.933 -1.168 4.661 0.00 0.00 0 +ATOM 215 H 1 1 3.807 -1.651 4.877 0.00 0.00 0 +ATOM 216 H 1 1 3.251 -0.260 4.843 0.00 0.00 0 +ATOM 217 O 1 1 -5.548 1.231 1.185 0.00 0.00 0 +ATOM 218 H 1 1 -5.534 1.224 0.220 0.00 0.00 0 +ATOM 219 H 1 1 -6.408 1.671 1.391 0.00 0.00 0 +ATOM 220 O 1 1 -3.399 2.341 1.901 0.00 0.00 0 +ATOM 221 H 1 1 -4.155 1.770 1.624 0.00 0.00 0 +ATOM 222 H 1 1 -2.771 1.565 1.817 0.00 0.00 0 +ATOM 223 O 1 1 -5.719 1.405 4.874 0.00 0.00 0 +ATOM 224 H 1 1 -5.818 0.454 4.609 0.00 0.00 0 +ATOM 225 H 1 1 -6.719 1.719 4.722 0.00 0.00 0 +ATOM 226 O 1 1 -3.496 2.751 4.511 0.00 0.00 0 +ATOM 227 H 1 1 -3.538 2.846 3.589 0.00 0.00 0 +ATOM 228 H 1 1 -4.349 2.203 4.480 0.00 0.00 0 +ATOM 229 O 1 1 -3.564 4.990 1.533 0.00 0.00 0 +ATOM 230 H 1 1 -3.694 4.964 0.584 0.00 0.00 0 +ATOM 231 H 1 1 -3.492 4.037 1.651 0.00 0.00 0 +ATOM 232 O 1 1 -5.698 6.493 1.758 0.00 0.00 0 +ATOM 233 H 1 1 -4.977 5.860 1.762 0.00 0.00 0 +ATOM 234 H 1 1 -5.757 6.482 2.775 0.00 0.00 0 +ATOM 235 O 1 1 -3.178 5.199 5.345 0.00 0.00 0 +ATOM 236 H 1 1 -3.471 5.271 6.334 0.00 0.00 0 +ATOM 237 H 1 1 -3.409 4.266 5.169 0.00 0.00 0 +ATOM 238 O 1 1 -5.458 6.603 4.360 0.00 0.00 0 +ATOM 239 H 1 1 -5.330 7.661 4.513 0.00 0.00 0 +ATOM 240 H 1 1 -4.490 6.228 4.542 0.00 0.00 0 +ATOM 241 O 1 1 -1.266 0.793 1.323 0.00 0.00 0 +ATOM 242 H 1 1 -1.143 0.820 0.269 0.00 0.00 0 +ATOM 243 H 1 1 -0.447 1.468 1.641 0.00 0.00 0 +ATOM 244 O 1 1 0.884 2.221 1.758 0.00 0.00 0 +ATOM 245 H 1 1 0.982 2.610 2.709 0.00 0.00 0 +ATOM 246 H 1 1 1.869 1.836 1.749 0.00 0.00 0 +ATOM 247 O 1 1 -0.846 1.539 4.885 0.00 0.00 0 +ATOM 248 H 1 1 -1.607 2.129 4.561 0.00 0.00 0 +ATOM 249 H 1 1 -0.149 2.065 4.407 0.00 0.00 0 +ATOM 250 O 1 1 1.375 2.893 4.159 0.00 0.00 0 +ATOM 251 H 1 1 1.481 3.715 4.668 0.00 0.00 0 +ATOM 252 H 1 1 2.076 2.389 4.748 0.00 0.00 0 +ATOM 253 O 1 1 1.283 4.954 1.004 0.00 0.00 0 +ATOM 254 H 1 1 0.993 4.051 1.278 0.00 0.00 0 +ATOM 255 H 1 1 0.453 5.411 1.459 0.00 0.00 0 +ATOM 256 O 1 1 -1.127 6.013 1.951 0.00 0.00 0 +ATOM 257 H 1 1 -2.061 5.638 1.775 0.00 0.00 0 +ATOM 258 H 1 1 -1.148 6.005 2.881 0.00 0.00 0 +ATOM 259 O 1 1 1.492 5.243 5.269 0.00 0.00 0 +ATOM 260 H 1 1 1.121 5.350 6.254 0.00 0.00 0 +ATOM 261 H 1 1 2.183 5.803 5.055 0.00 0.00 0 +ATOM 262 O 1 1 -1.099 6.447 4.535 0.00 0.00 0 +ATOM 263 H 1 1 -1.960 5.973 4.764 0.00 0.00 0 +ATOM 264 H 1 1 -0.413 6.099 5.043 0.00 0.00 0 +ATOM 265 O 1 1 3.204 1.067 1.456 0.00 0.00 0 +ATOM 266 H 1 1 3.352 0.902 0.519 0.00 0.00 0 +ATOM 267 H 1 1 3.182 0.187 1.773 0.00 0.00 0 +ATOM 268 O 1 1 5.695 2.535 1.750 0.00 0.00 0 +ATOM 269 H 1 1 4.759 2.256 1.558 0.00 0.00 0 +ATOM 270 H 1 1 5.530 3.458 1.836 0.00 0.00 0 +ATOM 271 O 1 1 3.441 1.592 5.245 0.00 0.00 0 +ATOM 272 H 1 1 3.655 1.698 6.185 0.00 0.00 0 +ATOM 273 H 1 1 4.310 2.039 4.939 0.00 0.00 0 +ATOM 274 O 1 1 5.579 2.632 4.420 0.00 0.00 0 +ATOM 275 H 1 1 5.791 2.608 3.458 0.00 0.00 0 +ATOM 276 H 1 1 5.491 3.650 4.458 0.00 0.00 0 +ATOM 277 O 1 1 5.357 5.100 1.420 0.00 0.00 0 +ATOM 278 H 1 1 5.441 5.344 0.447 0.00 0.00 0 +ATOM 279 H 1 1 6.067 5.614 1.765 0.00 0.00 0 +ATOM 280 O 1 1 3.233 6.454 1.919 0.00 0.00 0 +ATOM 281 H 1 1 2.452 5.767 1.676 0.00 0.00 0 +ATOM 282 H 1 1 3.929 5.805 1.604 0.00 0.00 0 +ATOM 283 O 1 1 5.851 5.311 4.922 0.00 0.00 0 +ATOM 284 H 1 1 5.826 5.420 5.864 0.00 0.00 0 +ATOM 285 H 1 1 6.788 5.671 4.756 0.00 0.00 0 +ATOM 286 O 1 1 3.479 6.897 4.451 0.00 0.00 0 +ATOM 287 H 1 1 3.432 6.690 3.437 0.00 0.00 0 +ATOM 288 H 1 1 4.368 6.389 4.575 0.00 0.00 0 +END +TITLE Step: 280 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.684 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.532 -6.365 -4.986 0.00 0.00 0 +ATOM 2 H 1 1 -4.870 -5.600 -4.852 0.00 0.00 0 +ATOM 3 H 1 1 -6.415 -5.856 -4.691 0.00 0.00 0 +ATOM 4 O 1 1 -3.205 -4.839 -4.480 0.00 0.00 0 +ATOM 5 H 1 1 -3.011 -5.012 -3.550 0.00 0.00 0 +ATOM 6 H 1 1 -3.188 -3.860 -4.570 0.00 0.00 0 +ATOM 7 O 1 1 -5.325 -5.954 -1.613 0.00 0.00 0 +ATOM 8 H 1 1 -6.409 -5.654 -1.641 0.00 0.00 0 +ATOM 9 H 1 1 -5.373 -6.340 -0.734 0.00 0.00 0 +ATOM 10 O 1 1 -2.987 -5.204 -1.783 0.00 0.00 0 +ATOM 11 H 1 1 -4.058 -5.450 -1.777 0.00 0.00 0 +ATOM 12 H 1 1 -3.201 -4.266 -1.488 0.00 0.00 0 +ATOM 13 O 1 1 -3.387 -2.181 -4.962 0.00 0.00 0 +ATOM 14 H 1 1 -2.460 -1.751 -4.880 0.00 0.00 0 +ATOM 15 H 1 1 -3.353 -2.272 -5.910 0.00 0.00 0 +ATOM 16 O 1 1 -5.817 -1.581 -4.615 0.00 0.00 0 +ATOM 17 H 1 1 -4.911 -1.989 -4.807 0.00 0.00 0 +ATOM 18 H 1 1 -5.532 -1.494 -3.533 0.00 0.00 0 +ATOM 19 O 1 1 -3.286 -2.691 -1.254 0.00 0.00 0 +ATOM 20 H 1 1 -2.432 -2.198 -1.323 0.00 0.00 0 +ATOM 21 H 1 1 -3.356 -2.497 -0.292 0.00 0.00 0 +ATOM 22 O 1 1 -5.591 -1.304 -2.023 0.00 0.00 0 +ATOM 23 H 1 1 -4.827 -1.839 -1.704 0.00 0.00 0 +ATOM 24 H 1 1 -6.331 -1.819 -1.529 0.00 0.00 0 +ATOM 25 O 1 1 -1.296 -6.560 -5.076 0.00 0.00 0 +ATOM 26 H 1 1 -1.947 -5.846 -4.907 0.00 0.00 0 +ATOM 27 H 1 1 -1.346 -6.510 -6.136 0.00 0.00 0 +ATOM 28 O 1 1 0.978 -5.203 -4.654 0.00 0.00 0 +ATOM 29 H 1 1 0.085 -5.747 -4.713 0.00 0.00 0 +ATOM 30 H 1 1 0.876 -5.128 -3.684 0.00 0.00 0 +ATOM 31 O 1 1 -1.011 -6.639 -1.117 0.00 0.00 0 +ATOM 32 H 1 1 -1.749 -6.201 -1.601 0.00 0.00 0 +ATOM 33 H 1 1 -1.433 -6.420 -0.204 0.00 0.00 0 +ATOM 34 O 1 1 1.059 -5.292 -2.006 0.00 0.00 0 +ATOM 35 H 1 1 0.422 -5.820 -1.562 0.00 0.00 0 +ATOM 36 H 1 1 1.901 -5.680 -1.976 0.00 0.00 0 +ATOM 37 O 1 1 1.464 -2.519 -4.828 0.00 0.00 0 +ATOM 38 H 1 1 1.250 -3.452 -4.594 0.00 0.00 0 +ATOM 39 H 1 1 1.465 -2.669 -5.834 0.00 0.00 0 +ATOM 40 O 1 1 -1.069 -1.197 -4.607 0.00 0.00 0 +ATOM 41 H 1 1 -0.124 -1.548 -4.681 0.00 0.00 0 +ATOM 42 H 1 1 -1.028 -1.139 -3.604 0.00 0.00 0 +ATOM 43 O 1 1 1.121 -2.790 -1.298 0.00 0.00 0 +ATOM 44 H 1 1 1.085 -3.726 -1.565 0.00 0.00 0 +ATOM 45 H 1 1 2.082 -2.518 -1.319 0.00 0.00 0 +ATOM 46 O 1 1 -0.819 -1.299 -1.957 0.00 0.00 0 +ATOM 47 H 1 1 0.042 -1.773 -1.653 0.00 0.00 0 +ATOM 48 H 1 1 -0.731 -0.341 -1.597 0.00 0.00 0 +ATOM 49 O 1 1 3.329 -6.434 -5.060 0.00 0.00 0 +ATOM 50 H 1 1 2.370 -6.130 -4.856 0.00 0.00 0 +ATOM 51 H 1 1 3.273 -6.332 -6.057 0.00 0.00 0 +ATOM 52 O 1 1 5.648 -5.348 -4.452 0.00 0.00 0 +ATOM 53 H 1 1 4.847 -5.862 -4.772 0.00 0.00 0 +ATOM 54 H 1 1 5.521 -4.477 -4.894 0.00 0.00 0 +ATOM 55 O 1 1 3.304 -6.295 -1.499 0.00 0.00 0 +ATOM 56 H 1 1 3.370 -7.220 -1.880 0.00 0.00 0 +ATOM 57 H 1 1 3.289 -6.497 -0.526 0.00 0.00 0 +ATOM 58 O 1 1 5.778 -5.386 -1.852 0.00 0.00 0 +ATOM 59 H 1 1 5.552 -5.388 -2.880 0.00 0.00 0 +ATOM 60 H 1 1 4.892 -5.665 -1.556 0.00 0.00 0 +ATOM 61 O 1 1 5.579 -2.970 -5.090 0.00 0.00 0 +ATOM 62 H 1 1 6.393 -2.492 -4.889 0.00 0.00 0 +ATOM 63 H 1 1 4.973 -2.431 -4.669 0.00 0.00 0 +ATOM 64 O 1 1 3.539 -1.257 -4.410 0.00 0.00 0 +ATOM 65 H 1 1 2.747 -1.787 -4.437 0.00 0.00 0 +ATOM 66 H 1 1 3.489 -1.431 -3.411 0.00 0.00 0 +ATOM 67 O 1 1 5.914 -2.800 -1.265 0.00 0.00 0 +ATOM 68 H 1 1 5.892 -3.595 -1.786 0.00 0.00 0 +ATOM 69 H 1 1 6.156 -3.291 -0.484 0.00 0.00 0 +ATOM 70 O 1 1 3.471 -1.454 -1.706 0.00 0.00 0 +ATOM 71 H 1 1 4.318 -1.866 -1.372 0.00 0.00 0 +ATOM 72 H 1 1 3.397 -0.552 -1.315 0.00 0.00 0 +ATOM 73 O 1 1 -5.933 1.434 -5.260 0.00 0.00 0 +ATOM 74 H 1 1 -5.922 0.488 -5.186 0.00 0.00 0 +ATOM 75 H 1 1 -5.726 1.408 -6.278 0.00 0.00 0 +ATOM 76 O 1 1 -3.720 2.778 -4.482 0.00 0.00 0 +ATOM 77 H 1 1 -4.456 2.095 -4.666 0.00 0.00 0 +ATOM 78 H 1 1 -2.978 2.177 -4.675 0.00 0.00 0 +ATOM 79 O 1 1 -5.674 1.494 -1.354 0.00 0.00 0 +ATOM 80 H 1 1 -5.796 0.569 -1.633 0.00 0.00 0 +ATOM 81 H 1 1 -6.565 1.876 -1.554 0.00 0.00 0 +ATOM 82 O 1 1 -3.214 2.584 -1.685 0.00 0.00 0 +ATOM 83 H 1 1 -3.518 2.597 -2.586 0.00 0.00 0 +ATOM 84 H 1 1 -4.063 2.119 -1.447 0.00 0.00 0 +ATOM 85 O 1 1 -3.269 5.375 -4.812 0.00 0.00 0 +ATOM 86 H 1 1 -3.479 4.384 -4.585 0.00 0.00 0 +ATOM 87 H 1 1 -4.267 5.786 -4.686 0.00 0.00 0 +ATOM 88 O 1 1 -5.507 6.725 -4.415 0.00 0.00 0 +ATOM 89 H 1 1 -5.511 7.828 -4.590 0.00 0.00 0 +ATOM 90 H 1 1 -5.580 6.725 -3.350 0.00 0.00 0 +ATOM 91 O 1 1 -3.391 5.244 -1.197 0.00 0.00 0 +ATOM 92 H 1 1 -3.321 4.319 -1.545 0.00 0.00 0 +ATOM 93 H 1 1 -2.403 5.554 -1.355 0.00 0.00 0 +ATOM 94 O 1 1 -5.316 6.887 -1.838 0.00 0.00 0 +ATOM 95 H 1 1 -4.879 7.575 -1.385 0.00 0.00 0 +ATOM 96 H 1 1 -4.697 6.227 -1.549 0.00 0.00 0 +ATOM 97 O 1 1 -1.774 1.326 -5.142 0.00 0.00 0 +ATOM 98 H 1 1 -1.428 0.508 -4.733 0.00 0.00 0 +ATOM 99 H 1 1 -1.368 1.300 -5.978 0.00 0.00 0 +ATOM 100 O 1 1 1.033 2.292 -4.806 0.00 0.00 0 +ATOM 101 H 1 1 0.116 2.205 -4.757 0.00 0.00 0 +ATOM 102 H 1 1 0.988 3.270 -4.774 0.00 0.00 0 +ATOM 103 O 1 1 -0.928 1.384 -1.160 0.00 0.00 0 +ATOM 104 H 1 1 -1.703 1.930 -1.411 0.00 0.00 0 +ATOM 105 H 1 1 -0.160 1.984 -1.264 0.00 0.00 0 +ATOM 106 O 1 1 1.515 2.556 -2.016 0.00 0.00 0 +ATOM 107 H 1 1 1.341 2.420 -2.959 0.00 0.00 0 +ATOM 108 H 1 1 1.388 3.526 -2.091 0.00 0.00 0 +ATOM 109 O 1 1 0.995 4.933 -4.617 0.00 0.00 0 +ATOM 110 H 1 1 0.300 5.582 -4.567 0.00 0.00 0 +ATOM 111 H 1 1 1.727 5.541 -4.364 0.00 0.00 0 +ATOM 112 O 1 1 -0.936 6.592 -4.458 0.00 0.00 0 +ATOM 113 H 1 1 -0.966 7.528 -4.806 0.00 0.00 0 +ATOM 114 H 1 1 -1.849 6.167 -4.727 0.00 0.00 0 +ATOM 115 O 1 1 1.264 4.992 -1.667 0.00 0.00 0 +ATOM 116 H 1 1 0.374 5.448 -1.655 0.00 0.00 0 +ATOM 117 H 1 1 1.364 4.953 -0.623 0.00 0.00 0 +ATOM 118 O 1 1 -1.012 6.489 -1.775 0.00 0.00 0 +ATOM 119 H 1 1 -0.879 7.486 -1.302 0.00 0.00 0 +ATOM 120 H 1 1 -1.196 6.778 -2.697 0.00 0.00 0 +ATOM 121 O 1 1 3.609 1.289 -4.888 0.00 0.00 0 +ATOM 122 H 1 1 3.647 0.323 -4.629 0.00 0.00 0 +ATOM 123 H 1 1 2.561 1.342 -4.747 0.00 0.00 0 +ATOM 124 O 1 1 5.712 2.856 -4.400 0.00 0.00 0 +ATOM 125 H 1 1 6.597 2.455 -4.760 0.00 0.00 0 +ATOM 126 H 1 1 5.179 2.040 -4.602 0.00 0.00 0 +ATOM 127 O 1 1 3.604 1.126 -1.249 0.00 0.00 0 +ATOM 128 H 1 1 2.849 1.809 -1.474 0.00 0.00 0 +ATOM 129 H 1 1 4.484 1.645 -1.425 0.00 0.00 0 +ATOM 130 O 1 1 5.439 2.829 -1.705 0.00 0.00 0 +ATOM 131 H 1 1 5.389 2.958 -2.671 0.00 0.00 0 +ATOM 132 H 1 1 5.562 3.759 -1.355 0.00 0.00 0 +ATOM 133 O 1 1 5.889 5.540 -5.174 0.00 0.00 0 +ATOM 134 H 1 1 6.834 5.834 -4.885 0.00 0.00 0 +ATOM 135 H 1 1 5.777 4.671 -4.724 0.00 0.00 0 +ATOM 136 O 1 1 3.380 6.430 -4.640 0.00 0.00 0 +ATOM 137 H 1 1 3.569 7.378 -4.951 0.00 0.00 0 +ATOM 138 H 1 1 4.217 6.237 -5.017 0.00 0.00 0 +ATOM 139 O 1 1 5.962 5.906 -1.078 0.00 0.00 0 +ATOM 140 H 1 1 6.794 6.307 -1.396 0.00 0.00 0 +ATOM 141 H 1 1 5.224 6.385 -1.611 0.00 0.00 0 +ATOM 142 O 1 1 3.470 6.652 -1.983 0.00 0.00 0 +ATOM 143 H 1 1 2.634 6.172 -1.815 0.00 0.00 0 +ATOM 144 H 1 1 3.423 6.656 -2.922 0.00 0.00 0 +ATOM 145 O 1 1 -5.846 -6.849 0.854 0.00 0.00 0 +ATOM 146 H 1 1 -6.704 -6.417 1.193 0.00 0.00 0 +ATOM 147 H 1 1 -5.848 -7.772 1.172 0.00 0.00 0 +ATOM 148 O 1 1 -3.721 -5.333 1.706 0.00 0.00 0 +ATOM 149 H 1 1 -4.436 -6.020 1.563 0.00 0.00 0 +ATOM 150 H 1 1 -2.888 -5.940 1.916 0.00 0.00 0 +ATOM 151 O 1 1 -5.756 -6.609 5.153 0.00 0.00 0 +ATOM 152 H 1 1 -5.571 -6.792 6.169 0.00 0.00 0 +ATOM 153 H 1 1 -6.624 -6.153 5.095 0.00 0.00 0 +ATOM 154 O 1 1 -3.549 -5.005 4.172 0.00 0.00 0 +ATOM 155 H 1 1 -3.823 -4.953 3.177 0.00 0.00 0 +ATOM 156 H 1 1 -4.392 -5.394 4.522 0.00 0.00 0 +ATOM 157 O 1 1 -3.451 -2.573 1.392 0.00 0.00 0 +ATOM 158 H 1 1 -3.543 -3.564 1.606 0.00 0.00 0 +ATOM 159 H 1 1 -2.478 -2.601 1.643 0.00 0.00 0 +ATOM 160 O 1 1 -5.757 -1.451 1.565 0.00 0.00 0 +ATOM 161 H 1 1 -4.816 -1.803 1.506 0.00 0.00 0 +ATOM 162 H 1 1 -5.576 -0.491 1.546 0.00 0.00 0 +ATOM 163 O 1 1 -3.505 -2.333 4.997 0.00 0.00 0 +ATOM 164 H 1 1 -3.326 -3.299 4.924 0.00 0.00 0 +ATOM 165 H 1 1 -2.559 -1.992 4.910 0.00 0.00 0 +ATOM 166 O 1 1 -5.757 -1.179 4.409 0.00 0.00 0 +ATOM 167 H 1 1 -5.753 -1.592 3.513 0.00 0.00 0 +ATOM 168 H 1 1 -4.903 -1.695 4.825 0.00 0.00 0 +ATOM 169 O 1 1 -1.536 -6.787 2.010 0.00 0.00 0 +ATOM 170 H 1 1 -0.650 -6.367 2.001 0.00 0.00 0 +ATOM 171 H 1 1 -1.284 -7.680 1.783 0.00 0.00 0 +ATOM 172 O 1 1 0.956 -5.481 1.786 0.00 0.00 0 +ATOM 173 H 1 1 1.267 -5.294 2.763 0.00 0.00 0 +ATOM 174 H 1 1 1.857 -6.002 1.684 0.00 0.00 0 +ATOM 175 O 1 1 -1.400 -6.134 5.108 0.00 0.00 0 +ATOM 176 H 1 1 -2.193 -5.607 4.799 0.00 0.00 0 +ATOM 177 H 1 1 -1.525 -7.052 4.694 0.00 0.00 0 +ATOM 178 O 1 1 1.121 -5.278 4.696 0.00 0.00 0 +ATOM 179 H 1 1 0.305 -5.629 5.077 0.00 0.00 0 +ATOM 180 H 1 1 1.154 -4.275 4.849 0.00 0.00 0 +ATOM 181 O 1 1 1.062 -2.987 1.247 0.00 0.00 0 +ATOM 182 H 1 1 0.991 -3.016 0.194 0.00 0.00 0 +ATOM 183 H 1 1 0.748 -4.012 1.454 0.00 0.00 0 +ATOM 184 O 1 1 -1.093 -1.701 2.005 0.00 0.00 0 +ATOM 185 H 1 1 -0.210 -1.895 1.932 0.00 0.00 0 +ATOM 186 H 1 1 -1.236 -0.799 1.753 0.00 0.00 0 +ATOM 187 O 1 1 1.036 -2.805 5.060 0.00 0.00 0 +ATOM 188 H 1 1 0.300 -2.199 4.994 0.00 0.00 0 +ATOM 189 H 1 1 1.754 -2.123 4.847 0.00 0.00 0 +ATOM 190 O 1 1 -1.048 -1.093 4.558 0.00 0.00 0 +ATOM 191 H 1 1 -1.023 -1.169 3.479 0.00 0.00 0 +ATOM 192 H 1 1 -0.829 -0.031 4.669 0.00 0.00 0 +ATOM 193 O 1 1 3.243 -6.551 1.421 0.00 0.00 0 +ATOM 194 H 1 1 4.158 -6.097 1.344 0.00 0.00 0 +ATOM 195 H 1 1 3.405 -7.472 1.571 0.00 0.00 0 +ATOM 196 O 1 1 5.726 -5.583 1.846 0.00 0.00 0 +ATOM 197 H 1 1 5.796 -5.530 2.821 0.00 0.00 0 +ATOM 198 H 1 1 5.713 -4.561 1.618 0.00 0.00 0 +ATOM 199 O 1 1 3.432 -6.204 5.012 0.00 0.00 0 +ATOM 200 H 1 1 2.505 -5.875 4.919 0.00 0.00 0 +ATOM 201 H 1 1 3.387 -7.152 4.810 0.00 0.00 0 +ATOM 202 O 1 1 5.524 -5.016 4.393 0.00 0.00 0 +ATOM 203 H 1 1 4.658 -5.537 4.688 0.00 0.00 0 +ATOM 204 H 1 1 5.327 -4.111 4.338 0.00 0.00 0 +ATOM 205 O 1 1 5.778 -3.001 1.359 0.00 0.00 0 +ATOM 206 H 1 1 6.454 -2.360 1.500 0.00 0.00 0 +ATOM 207 H 1 1 5.031 -2.450 1.668 0.00 0.00 0 +ATOM 208 O 1 1 3.243 -1.588 1.924 0.00 0.00 0 +ATOM 209 H 1 1 2.311 -1.885 1.806 0.00 0.00 0 +ATOM 210 H 1 1 3.193 -1.698 2.867 0.00 0.00 0 +ATOM 211 O 1 1 5.343 -2.176 4.991 0.00 0.00 0 +ATOM 212 H 1 1 5.468 -2.547 5.880 0.00 0.00 0 +ATOM 213 H 1 1 6.226 -1.723 4.809 0.00 0.00 0 +ATOM 214 O 1 1 2.932 -1.177 4.666 0.00 0.00 0 +ATOM 215 H 1 1 3.883 -1.624 4.795 0.00 0.00 0 +ATOM 216 H 1 1 3.234 -0.244 4.848 0.00 0.00 0 +ATOM 217 O 1 1 -5.546 1.239 1.194 0.00 0.00 0 +ATOM 218 H 1 1 -5.592 1.275 0.186 0.00 0.00 0 +ATOM 219 H 1 1 -6.354 1.665 1.409 0.00 0.00 0 +ATOM 220 O 1 1 -3.390 2.342 1.892 0.00 0.00 0 +ATOM 221 H 1 1 -4.143 1.767 1.629 0.00 0.00 0 +ATOM 222 H 1 1 -2.813 1.582 1.820 0.00 0.00 0 +ATOM 223 O 1 1 -5.726 1.392 4.852 0.00 0.00 0 +ATOM 224 H 1 1 -5.843 0.445 4.574 0.00 0.00 0 +ATOM 225 H 1 1 -6.619 1.743 4.725 0.00 0.00 0 +ATOM 226 O 1 1 -3.515 2.765 4.513 0.00 0.00 0 +ATOM 227 H 1 1 -3.581 2.823 3.554 0.00 0.00 0 +ATOM 228 H 1 1 -4.320 2.294 4.575 0.00 0.00 0 +ATOM 229 O 1 1 -3.568 4.986 1.550 0.00 0.00 0 +ATOM 230 H 1 1 -3.694 4.994 0.573 0.00 0.00 0 +ATOM 231 H 1 1 -3.478 3.978 1.663 0.00 0.00 0 +ATOM 232 O 1 1 -5.704 6.479 1.768 0.00 0.00 0 +ATOM 233 H 1 1 -4.985 5.806 1.710 0.00 0.00 0 +ATOM 234 H 1 1 -5.771 6.524 2.748 0.00 0.00 0 +ATOM 235 O 1 1 -3.167 5.208 5.333 0.00 0.00 0 +ATOM 236 H 1 1 -3.378 5.286 6.306 0.00 0.00 0 +ATOM 237 H 1 1 -3.392 4.130 5.089 0.00 0.00 0 +ATOM 238 O 1 1 -5.447 6.596 4.361 0.00 0.00 0 +ATOM 239 H 1 1 -5.327 7.626 4.422 0.00 0.00 0 +ATOM 240 H 1 1 -4.612 6.209 4.629 0.00 0.00 0 +ATOM 241 O 1 1 -1.263 0.795 1.326 0.00 0.00 0 +ATOM 242 H 1 1 -1.108 0.809 0.400 0.00 0.00 0 +ATOM 243 H 1 1 -0.565 1.471 1.578 0.00 0.00 0 +ATOM 244 O 1 1 0.888 2.222 1.745 0.00 0.00 0 +ATOM 245 H 1 1 0.992 2.649 2.710 0.00 0.00 0 +ATOM 246 H 1 1 1.775 1.845 1.646 0.00 0.00 0 +ATOM 247 O 1 1 -0.864 1.569 4.861 0.00 0.00 0 +ATOM 248 H 1 1 -1.590 2.174 4.599 0.00 0.00 0 +ATOM 249 H 1 1 -0.138 1.992 4.345 0.00 0.00 0 +ATOM 250 O 1 1 1.345 2.892 4.170 0.00 0.00 0 +ATOM 251 H 1 1 1.479 3.749 4.688 0.00 0.00 0 +ATOM 252 H 1 1 2.041 2.371 4.680 0.00 0.00 0 +ATOM 253 O 1 1 1.275 4.959 1.005 0.00 0.00 0 +ATOM 254 H 1 1 1.058 4.040 1.282 0.00 0.00 0 +ATOM 255 H 1 1 0.465 5.425 1.459 0.00 0.00 0 +ATOM 256 O 1 1 -1.137 6.008 1.933 0.00 0.00 0 +ATOM 257 H 1 1 -2.070 5.666 1.839 0.00 0.00 0 +ATOM 258 H 1 1 -1.149 6.048 2.968 0.00 0.00 0 +ATOM 259 O 1 1 1.478 5.247 5.263 0.00 0.00 0 +ATOM 260 H 1 1 1.210 5.367 6.211 0.00 0.00 0 +ATOM 261 H 1 1 2.202 5.849 5.030 0.00 0.00 0 +ATOM 262 O 1 1 -1.099 6.453 4.535 0.00 0.00 0 +ATOM 263 H 1 1 -1.980 5.952 4.813 0.00 0.00 0 +ATOM 264 H 1 1 -0.421 5.994 5.092 0.00 0.00 0 +ATOM 265 O 1 1 3.189 1.085 1.472 0.00 0.00 0 +ATOM 266 H 1 1 3.340 0.950 0.493 0.00 0.00 0 +ATOM 267 H 1 1 3.205 0.183 1.749 0.00 0.00 0 +ATOM 268 O 1 1 5.703 2.513 1.767 0.00 0.00 0 +ATOM 269 H 1 1 4.801 2.261 1.567 0.00 0.00 0 +ATOM 270 H 1 1 5.571 3.480 1.902 0.00 0.00 0 +ATOM 271 O 1 1 3.455 1.577 5.224 0.00 0.00 0 +ATOM 272 H 1 1 3.632 1.657 6.173 0.00 0.00 0 +ATOM 273 H 1 1 4.290 1.944 4.895 0.00 0.00 0 +ATOM 274 O 1 1 5.588 2.649 4.425 0.00 0.00 0 +ATOM 275 H 1 1 5.819 2.577 3.425 0.00 0.00 0 +ATOM 276 H 1 1 5.529 3.645 4.474 0.00 0.00 0 +ATOM 277 O 1 1 5.369 5.103 1.413 0.00 0.00 0 +ATOM 278 H 1 1 5.505 5.323 0.418 0.00 0.00 0 +ATOM 279 H 1 1 6.137 5.618 1.698 0.00 0.00 0 +ATOM 280 O 1 1 3.219 6.449 1.892 0.00 0.00 0 +ATOM 281 H 1 1 2.479 5.875 1.654 0.00 0.00 0 +ATOM 282 H 1 1 3.805 5.847 1.592 0.00 0.00 0 +ATOM 283 O 1 1 5.841 5.334 4.905 0.00 0.00 0 +ATOM 284 H 1 1 5.728 5.445 5.891 0.00 0.00 0 +ATOM 285 H 1 1 6.769 5.680 4.742 0.00 0.00 0 +ATOM 286 O 1 1 3.476 6.881 4.450 0.00 0.00 0 +ATOM 287 H 1 1 3.435 6.642 3.414 0.00 0.00 0 +ATOM 288 H 1 1 4.283 6.412 4.497 0.00 0.00 0 +END +TITLE Step: 290 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.663 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.534 -6.370 -4.993 0.00 0.00 0 +ATOM 2 H 1 1 -4.890 -5.637 -4.807 0.00 0.00 0 +ATOM 3 H 1 1 -6.352 -5.867 -4.712 0.00 0.00 0 +ATOM 4 O 1 1 -3.200 -4.832 -4.486 0.00 0.00 0 +ATOM 5 H 1 1 -2.999 -5.015 -3.572 0.00 0.00 0 +ATOM 6 H 1 1 -3.176 -3.856 -4.584 0.00 0.00 0 +ATOM 7 O 1 1 -5.331 -5.948 -1.615 0.00 0.00 0 +ATOM 8 H 1 1 -6.270 -5.734 -1.683 0.00 0.00 0 +ATOM 9 H 1 1 -5.407 -6.295 -0.705 0.00 0.00 0 +ATOM 10 O 1 1 -3.005 -5.201 -1.787 0.00 0.00 0 +ATOM 11 H 1 1 -4.031 -5.483 -1.698 0.00 0.00 0 +ATOM 12 H 1 1 -3.148 -4.258 -1.502 0.00 0.00 0 +ATOM 13 O 1 1 -3.387 -2.178 -4.955 0.00 0.00 0 +ATOM 14 H 1 1 -2.504 -1.685 -4.879 0.00 0.00 0 +ATOM 15 H 1 1 -3.346 -2.296 -5.885 0.00 0.00 0 +ATOM 16 O 1 1 -5.832 -1.557 -4.616 0.00 0.00 0 +ATOM 17 H 1 1 -4.931 -1.881 -4.716 0.00 0.00 0 +ATOM 18 H 1 1 -5.592 -1.476 -3.651 0.00 0.00 0 +ATOM 19 O 1 1 -3.291 -2.685 -1.241 0.00 0.00 0 +ATOM 20 H 1 1 -2.489 -2.161 -1.370 0.00 0.00 0 +ATOM 21 H 1 1 -3.391 -2.460 -0.298 0.00 0.00 0 +ATOM 22 O 1 1 -5.608 -1.285 -2.030 0.00 0.00 0 +ATOM 23 H 1 1 -4.778 -1.785 -1.723 0.00 0.00 0 +ATOM 24 H 1 1 -6.310 -1.812 -1.546 0.00 0.00 0 +ATOM 25 O 1 1 -1.288 -6.575 -5.071 0.00 0.00 0 +ATOM 26 H 1 1 -1.977 -5.918 -4.909 0.00 0.00 0 +ATOM 27 H 1 1 -1.350 -6.555 -6.071 0.00 0.00 0 +ATOM 28 O 1 1 0.962 -5.194 -4.640 0.00 0.00 0 +ATOM 29 H 1 1 0.116 -5.689 -4.720 0.00 0.00 0 +ATOM 30 H 1 1 0.924 -5.073 -3.691 0.00 0.00 0 +ATOM 31 O 1 1 -1.020 -6.638 -1.098 0.00 0.00 0 +ATOM 32 H 1 1 -1.782 -6.263 -1.603 0.00 0.00 0 +ATOM 33 H 1 1 -1.435 -6.460 -0.292 0.00 0.00 0 +ATOM 34 O 1 1 1.055 -5.282 -2.009 0.00 0.00 0 +ATOM 35 H 1 1 0.438 -5.951 -1.570 0.00 0.00 0 +ATOM 36 H 1 1 1.949 -5.668 -1.882 0.00 0.00 0 +ATOM 37 O 1 1 1.445 -2.532 -4.828 0.00 0.00 0 +ATOM 38 H 1 1 1.200 -3.467 -4.549 0.00 0.00 0 +ATOM 39 H 1 1 1.436 -2.706 -5.778 0.00 0.00 0 +ATOM 40 O 1 1 -1.065 -1.198 -4.588 0.00 0.00 0 +ATOM 41 H 1 1 -0.197 -1.576 -4.685 0.00 0.00 0 +ATOM 42 H 1 1 -1.014 -1.150 -3.595 0.00 0.00 0 +ATOM 43 O 1 1 1.127 -2.767 -1.302 0.00 0.00 0 +ATOM 44 H 1 1 1.125 -3.774 -1.568 0.00 0.00 0 +ATOM 45 H 1 1 2.058 -2.521 -1.373 0.00 0.00 0 +ATOM 46 O 1 1 -0.812 -1.312 -1.943 0.00 0.00 0 +ATOM 47 H 1 1 -0.011 -1.655 -1.719 0.00 0.00 0 +ATOM 48 H 1 1 -0.678 -0.446 -1.628 0.00 0.00 0 +ATOM 49 O 1 1 3.335 -6.420 -5.047 0.00 0.00 0 +ATOM 50 H 1 1 2.463 -6.081 -4.815 0.00 0.00 0 +ATOM 51 H 1 1 3.327 -6.234 -6.042 0.00 0.00 0 +ATOM 52 O 1 1 5.665 -5.362 -4.437 0.00 0.00 0 +ATOM 53 H 1 1 4.921 -5.803 -4.703 0.00 0.00 0 +ATOM 54 H 1 1 5.544 -4.476 -4.922 0.00 0.00 0 +ATOM 55 O 1 1 3.335 -6.306 -1.487 0.00 0.00 0 +ATOM 56 H 1 1 3.340 -7.177 -1.850 0.00 0.00 0 +ATOM 57 H 1 1 3.281 -6.532 -0.577 0.00 0.00 0 +ATOM 58 O 1 1 5.781 -5.387 -1.851 0.00 0.00 0 +ATOM 59 H 1 1 5.568 -5.414 -2.898 0.00 0.00 0 +ATOM 60 H 1 1 4.921 -5.650 -1.503 0.00 0.00 0 +ATOM 61 O 1 1 5.580 -2.967 -5.083 0.00 0.00 0 +ATOM 62 H 1 1 6.498 -2.448 -4.882 0.00 0.00 0 +ATOM 63 H 1 1 4.910 -2.344 -4.733 0.00 0.00 0 +ATOM 64 O 1 1 3.538 -1.251 -4.388 0.00 0.00 0 +ATOM 65 H 1 1 2.740 -1.899 -4.456 0.00 0.00 0 +ATOM 66 H 1 1 3.464 -1.428 -3.383 0.00 0.00 0 +ATOM 67 O 1 1 5.927 -2.802 -1.267 0.00 0.00 0 +ATOM 68 H 1 1 5.911 -3.658 -1.826 0.00 0.00 0 +ATOM 69 H 1 1 6.184 -3.286 -0.440 0.00 0.00 0 +ATOM 70 O 1 1 3.473 -1.458 -1.709 0.00 0.00 0 +ATOM 71 H 1 1 4.274 -1.811 -1.503 0.00 0.00 0 +ATOM 72 H 1 1 3.355 -0.559 -1.257 0.00 0.00 0 +ATOM 73 O 1 1 -5.927 1.422 -5.249 0.00 0.00 0 +ATOM 74 H 1 1 -5.843 0.463 -5.098 0.00 0.00 0 +ATOM 75 H 1 1 -5.715 1.432 -6.252 0.00 0.00 0 +ATOM 76 O 1 1 -3.721 2.794 -4.466 0.00 0.00 0 +ATOM 77 H 1 1 -4.423 2.186 -4.625 0.00 0.00 0 +ATOM 78 H 1 1 -2.964 2.162 -4.674 0.00 0.00 0 +ATOM 79 O 1 1 -5.687 1.496 -1.347 0.00 0.00 0 +ATOM 80 H 1 1 -5.806 0.589 -1.703 0.00 0.00 0 +ATOM 81 H 1 1 -6.574 1.915 -1.498 0.00 0.00 0 +ATOM 82 O 1 1 -3.212 2.597 -1.675 0.00 0.00 0 +ATOM 83 H 1 1 -3.475 2.583 -2.568 0.00 0.00 0 +ATOM 84 H 1 1 -4.005 2.137 -1.347 0.00 0.00 0 +ATOM 85 O 1 1 -3.261 5.371 -4.781 0.00 0.00 0 +ATOM 86 H 1 1 -3.514 4.495 -4.497 0.00 0.00 0 +ATOM 87 H 1 1 -4.204 5.674 -4.653 0.00 0.00 0 +ATOM 88 O 1 1 -5.477 6.714 -4.417 0.00 0.00 0 +ATOM 89 H 1 1 -5.549 7.770 -4.523 0.00 0.00 0 +ATOM 90 H 1 1 -5.523 6.698 -3.404 0.00 0.00 0 +ATOM 91 O 1 1 -3.389 5.258 -1.174 0.00 0.00 0 +ATOM 92 H 1 1 -3.287 4.314 -1.517 0.00 0.00 0 +ATOM 93 H 1 1 -2.403 5.531 -1.313 0.00 0.00 0 +ATOM 94 O 1 1 -5.307 6.899 -1.844 0.00 0.00 0 +ATOM 95 H 1 1 -4.844 7.525 -1.399 0.00 0.00 0 +ATOM 96 H 1 1 -4.665 6.192 -1.555 0.00 0.00 0 +ATOM 97 O 1 1 -1.782 1.337 -5.133 0.00 0.00 0 +ATOM 98 H 1 1 -1.388 0.471 -4.734 0.00 0.00 0 +ATOM 99 H 1 1 -1.399 1.271 -6.051 0.00 0.00 0 +ATOM 100 O 1 1 1.033 2.314 -4.797 0.00 0.00 0 +ATOM 101 H 1 1 0.076 2.190 -4.736 0.00 0.00 0 +ATOM 102 H 1 1 1.026 3.296 -4.759 0.00 0.00 0 +ATOM 103 O 1 1 -0.914 1.360 -1.170 0.00 0.00 0 +ATOM 104 H 1 1 -1.649 1.912 -1.439 0.00 0.00 0 +ATOM 105 H 1 1 -0.126 1.931 -1.373 0.00 0.00 0 +ATOM 106 O 1 1 1.545 2.523 -2.005 0.00 0.00 0 +ATOM 107 H 1 1 1.383 2.385 -2.963 0.00 0.00 0 +ATOM 108 H 1 1 1.359 3.509 -2.090 0.00 0.00 0 +ATOM 109 O 1 1 1.003 4.915 -4.600 0.00 0.00 0 +ATOM 110 H 1 1 0.219 5.623 -4.538 0.00 0.00 0 +ATOM 111 H 1 1 1.697 5.500 -4.352 0.00 0.00 0 +ATOM 112 O 1 1 -0.952 6.586 -4.437 0.00 0.00 0 +ATOM 113 H 1 1 -0.979 7.546 -4.842 0.00 0.00 0 +ATOM 114 H 1 1 -1.880 6.237 -4.723 0.00 0.00 0 +ATOM 115 O 1 1 1.277 4.984 -1.658 0.00 0.00 0 +ATOM 116 H 1 1 0.428 5.493 -1.666 0.00 0.00 0 +ATOM 117 H 1 1 1.368 4.919 -0.706 0.00 0.00 0 +ATOM 118 O 1 1 -1.002 6.484 -1.770 0.00 0.00 0 +ATOM 119 H 1 1 -0.893 7.407 -1.317 0.00 0.00 0 +ATOM 120 H 1 1 -1.191 6.834 -2.705 0.00 0.00 0 +ATOM 121 O 1 1 3.607 1.295 -4.879 0.00 0.00 0 +ATOM 122 H 1 1 3.719 0.290 -4.624 0.00 0.00 0 +ATOM 123 H 1 1 2.724 1.411 -4.719 0.00 0.00 0 +ATOM 124 O 1 1 5.702 2.857 -4.393 0.00 0.00 0 +ATOM 125 H 1 1 6.590 2.537 -4.757 0.00 0.00 0 +ATOM 126 H 1 1 5.145 2.077 -4.596 0.00 0.00 0 +ATOM 127 O 1 1 3.578 1.119 -1.261 0.00 0.00 0 +ATOM 128 H 1 1 2.932 1.740 -1.466 0.00 0.00 0 +ATOM 129 H 1 1 4.479 1.694 -1.530 0.00 0.00 0 +ATOM 130 O 1 1 5.428 2.834 -1.695 0.00 0.00 0 +ATOM 131 H 1 1 5.380 3.022 -2.672 0.00 0.00 0 +ATOM 132 H 1 1 5.560 3.759 -1.395 0.00 0.00 0 +ATOM 133 O 1 1 5.867 5.541 -5.163 0.00 0.00 0 +ATOM 134 H 1 1 6.854 5.823 -4.945 0.00 0.00 0 +ATOM 135 H 1 1 5.775 4.588 -4.799 0.00 0.00 0 +ATOM 136 O 1 1 3.374 6.438 -4.633 0.00 0.00 0 +ATOM 137 H 1 1 3.511 7.335 -4.888 0.00 0.00 0 +ATOM 138 H 1 1 4.242 6.202 -4.964 0.00 0.00 0 +ATOM 139 O 1 1 5.964 5.890 -1.082 0.00 0.00 0 +ATOM 140 H 1 1 6.847 6.331 -1.398 0.00 0.00 0 +ATOM 141 H 1 1 5.253 6.335 -1.675 0.00 0.00 0 +ATOM 142 O 1 1 3.455 6.635 -1.990 0.00 0.00 0 +ATOM 143 H 1 1 2.641 6.133 -1.904 0.00 0.00 0 +ATOM 144 H 1 1 3.472 6.618 -3.016 0.00 0.00 0 +ATOM 145 O 1 1 -5.828 -6.858 0.855 0.00 0.00 0 +ATOM 146 H 1 1 -6.708 -6.384 1.188 0.00 0.00 0 +ATOM 147 H 1 1 -5.923 -7.776 1.331 0.00 0.00 0 +ATOM 148 O 1 1 -3.722 -5.360 1.691 0.00 0.00 0 +ATOM 149 H 1 1 -4.476 -5.976 1.515 0.00 0.00 0 +ATOM 150 H 1 1 -2.864 -5.919 1.904 0.00 0.00 0 +ATOM 151 O 1 1 -5.753 -6.600 5.135 0.00 0.00 0 +ATOM 152 H 1 1 -5.528 -6.743 6.116 0.00 0.00 0 +ATOM 153 H 1 1 -6.664 -6.123 5.040 0.00 0.00 0 +ATOM 154 O 1 1 -3.540 -5.022 4.166 0.00 0.00 0 +ATOM 155 H 1 1 -3.738 -4.985 3.189 0.00 0.00 0 +ATOM 156 H 1 1 -4.406 -5.342 4.482 0.00 0.00 0 +ATOM 157 O 1 1 -3.451 -2.572 1.398 0.00 0.00 0 +ATOM 158 H 1 1 -3.595 -3.592 1.658 0.00 0.00 0 +ATOM 159 H 1 1 -2.483 -2.461 1.634 0.00 0.00 0 +ATOM 160 O 1 1 -5.781 -1.454 1.559 0.00 0.00 0 +ATOM 161 H 1 1 -4.819 -1.818 1.520 0.00 0.00 0 +ATOM 162 H 1 1 -5.597 -0.531 1.539 0.00 0.00 0 +ATOM 163 O 1 1 -3.492 -2.326 4.998 0.00 0.00 0 +ATOM 164 H 1 1 -3.286 -3.295 4.891 0.00 0.00 0 +ATOM 165 H 1 1 -2.579 -2.000 4.866 0.00 0.00 0 +ATOM 166 O 1 1 -5.751 -1.198 4.419 0.00 0.00 0 +ATOM 167 H 1 1 -5.789 -1.557 3.558 0.00 0.00 0 +ATOM 168 H 1 1 -4.882 -1.656 4.847 0.00 0.00 0 +ATOM 169 O 1 1 -1.527 -6.773 2.006 0.00 0.00 0 +ATOM 170 H 1 1 -0.634 -6.345 1.963 0.00 0.00 0 +ATOM 171 H 1 1 -1.204 -7.677 1.807 0.00 0.00 0 +ATOM 172 O 1 1 0.951 -5.490 1.785 0.00 0.00 0 +ATOM 173 H 1 1 1.284 -5.294 2.720 0.00 0.00 0 +ATOM 174 H 1 1 1.828 -5.961 1.600 0.00 0.00 0 +ATOM 175 O 1 1 -1.401 -6.129 5.098 0.00 0.00 0 +ATOM 176 H 1 1 -2.229 -5.559 4.816 0.00 0.00 0 +ATOM 177 H 1 1 -1.460 -7.011 4.607 0.00 0.00 0 +ATOM 178 O 1 1 1.121 -5.289 4.680 0.00 0.00 0 +ATOM 179 H 1 1 0.324 -5.674 5.134 0.00 0.00 0 +ATOM 180 H 1 1 1.163 -4.273 4.876 0.00 0.00 0 +ATOM 181 O 1 1 1.059 -2.993 1.236 0.00 0.00 0 +ATOM 182 H 1 1 1.018 -2.973 0.242 0.00 0.00 0 +ATOM 183 H 1 1 0.788 -3.927 1.549 0.00 0.00 0 +ATOM 184 O 1 1 -1.103 -1.700 1.996 0.00 0.00 0 +ATOM 185 H 1 1 -0.188 -1.983 1.879 0.00 0.00 0 +ATOM 186 H 1 1 -1.151 -0.722 1.658 0.00 0.00 0 +ATOM 187 O 1 1 1.043 -2.807 5.036 0.00 0.00 0 +ATOM 188 H 1 1 0.282 -2.093 4.947 0.00 0.00 0 +ATOM 189 H 1 1 1.694 -2.115 4.911 0.00 0.00 0 +ATOM 190 O 1 1 -1.066 -1.107 4.562 0.00 0.00 0 +ATOM 191 H 1 1 -1.027 -1.206 3.529 0.00 0.00 0 +ATOM 192 H 1 1 -0.941 -0.161 4.680 0.00 0.00 0 +ATOM 193 O 1 1 3.230 -6.551 1.433 0.00 0.00 0 +ATOM 194 H 1 1 4.138 -6.087 1.392 0.00 0.00 0 +ATOM 195 H 1 1 3.441 -7.509 1.564 0.00 0.00 0 +ATOM 196 O 1 1 5.736 -5.578 1.847 0.00 0.00 0 +ATOM 197 H 1 1 5.768 -5.547 2.839 0.00 0.00 0 +ATOM 198 H 1 1 5.648 -4.650 1.583 0.00 0.00 0 +ATOM 199 O 1 1 3.436 -6.207 4.995 0.00 0.00 0 +ATOM 200 H 1 1 2.462 -5.931 4.920 0.00 0.00 0 +ATOM 201 H 1 1 3.305 -7.168 4.851 0.00 0.00 0 +ATOM 202 O 1 1 5.521 -5.017 4.391 0.00 0.00 0 +ATOM 203 H 1 1 4.689 -5.498 4.680 0.00 0.00 0 +ATOM 204 H 1 1 5.390 -4.039 4.378 0.00 0.00 0 +ATOM 205 O 1 1 5.791 -2.987 1.373 0.00 0.00 0 +ATOM 206 H 1 1 6.539 -2.393 1.470 0.00 0.00 0 +ATOM 207 H 1 1 5.020 -2.491 1.630 0.00 0.00 0 +ATOM 208 O 1 1 3.238 -1.563 1.928 0.00 0.00 0 +ATOM 209 H 1 1 2.319 -1.870 1.777 0.00 0.00 0 +ATOM 210 H 1 1 3.200 -1.721 2.923 0.00 0.00 0 +ATOM 211 O 1 1 5.323 -2.184 4.958 0.00 0.00 0 +ATOM 212 H 1 1 5.475 -2.467 5.838 0.00 0.00 0 +ATOM 213 H 1 1 6.194 -1.731 4.772 0.00 0.00 0 +ATOM 214 O 1 1 2.941 -1.185 4.666 0.00 0.00 0 +ATOM 215 H 1 1 3.882 -1.556 4.720 0.00 0.00 0 +ATOM 216 H 1 1 3.168 -0.240 4.859 0.00 0.00 0 +ATOM 217 O 1 1 -5.538 1.241 1.201 0.00 0.00 0 +ATOM 218 H 1 1 -5.652 1.348 0.177 0.00 0.00 0 +ATOM 219 H 1 1 -6.392 1.707 1.450 0.00 0.00 0 +ATOM 220 O 1 1 -3.383 2.344 1.883 0.00 0.00 0 +ATOM 221 H 1 1 -4.195 1.801 1.635 0.00 0.00 0 +ATOM 222 H 1 1 -2.769 1.606 1.815 0.00 0.00 0 +ATOM 223 O 1 1 -5.730 1.378 4.829 0.00 0.00 0 +ATOM 224 H 1 1 -5.856 0.427 4.546 0.00 0.00 0 +ATOM 225 H 1 1 -6.560 1.795 4.719 0.00 0.00 0 +ATOM 226 O 1 1 -3.529 2.786 4.512 0.00 0.00 0 +ATOM 227 H 1 1 -3.602 2.784 3.479 0.00 0.00 0 +ATOM 228 H 1 1 -4.384 2.312 4.711 0.00 0.00 0 +ATOM 229 O 1 1 -3.571 4.978 1.567 0.00 0.00 0 +ATOM 230 H 1 1 -3.659 5.034 0.560 0.00 0.00 0 +ATOM 231 H 1 1 -3.470 3.953 1.670 0.00 0.00 0 +ATOM 232 O 1 1 -5.713 6.463 1.779 0.00 0.00 0 +ATOM 233 H 1 1 -4.972 5.769 1.672 0.00 0.00 0 +ATOM 234 H 1 1 -5.756 6.554 2.740 0.00 0.00 0 +ATOM 235 O 1 1 -3.158 5.208 5.310 0.00 0.00 0 +ATOM 236 H 1 1 -3.247 5.276 6.275 0.00 0.00 0 +ATOM 237 H 1 1 -3.329 4.136 5.042 0.00 0.00 0 +ATOM 238 O 1 1 -5.437 6.592 4.354 0.00 0.00 0 +ATOM 239 H 1 1 -5.343 7.512 4.375 0.00 0.00 0 +ATOM 240 H 1 1 -4.692 6.195 4.745 0.00 0.00 0 +ATOM 241 O 1 1 -1.260 0.793 1.341 0.00 0.00 0 +ATOM 242 H 1 1 -1.053 0.836 0.425 0.00 0.00 0 +ATOM 243 H 1 1 -0.655 1.458 1.490 0.00 0.00 0 +ATOM 244 O 1 1 0.887 2.230 1.735 0.00 0.00 0 +ATOM 245 H 1 1 1.041 2.615 2.655 0.00 0.00 0 +ATOM 246 H 1 1 1.732 1.825 1.552 0.00 0.00 0 +ATOM 247 O 1 1 -0.882 1.600 4.829 0.00 0.00 0 +ATOM 248 H 1 1 -1.579 2.194 4.669 0.00 0.00 0 +ATOM 249 H 1 1 -0.124 1.921 4.330 0.00 0.00 0 +ATOM 250 O 1 1 1.318 2.890 4.179 0.00 0.00 0 +ATOM 251 H 1 1 1.450 3.777 4.671 0.00 0.00 0 +ATOM 252 H 1 1 1.998 2.355 4.583 0.00 0.00 0 +ATOM 253 O 1 1 1.262 4.964 1.008 0.00 0.00 0 +ATOM 254 H 1 1 1.141 4.040 1.268 0.00 0.00 0 +ATOM 255 H 1 1 0.524 5.385 1.403 0.00 0.00 0 +ATOM 256 O 1 1 -1.149 6.004 1.920 0.00 0.00 0 +ATOM 257 H 1 1 -2.056 5.697 1.887 0.00 0.00 0 +ATOM 258 H 1 1 -1.125 6.128 2.984 0.00 0.00 0 +ATOM 259 O 1 1 1.460 5.247 5.257 0.00 0.00 0 +ATOM 260 H 1 1 1.361 5.382 6.141 0.00 0.00 0 +ATOM 261 H 1 1 2.237 5.933 5.029 0.00 0.00 0 +ATOM 262 O 1 1 -1.102 6.456 4.534 0.00 0.00 0 +ATOM 263 H 1 1 -1.945 5.947 4.863 0.00 0.00 0 +ATOM 264 H 1 1 -0.463 5.915 5.082 0.00 0.00 0 +ATOM 265 O 1 1 3.177 1.108 1.483 0.00 0.00 0 +ATOM 266 H 1 1 3.325 1.011 0.505 0.00 0.00 0 +ATOM 267 H 1 1 3.250 0.102 1.739 0.00 0.00 0 +ATOM 268 O 1 1 5.712 2.493 1.788 0.00 0.00 0 +ATOM 269 H 1 1 4.820 2.238 1.566 0.00 0.00 0 +ATOM 270 H 1 1 5.595 3.516 1.892 0.00 0.00 0 +ATOM 271 O 1 1 3.464 1.559 5.197 0.00 0.00 0 +ATOM 272 H 1 1 3.600 1.609 6.195 0.00 0.00 0 +ATOM 273 H 1 1 4.317 1.863 4.844 0.00 0.00 0 +ATOM 274 O 1 1 5.601 2.668 4.420 0.00 0.00 0 +ATOM 275 H 1 1 5.806 2.538 3.463 0.00 0.00 0 +ATOM 276 H 1 1 5.582 3.619 4.522 0.00 0.00 0 +ATOM 277 O 1 1 5.381 5.104 1.398 0.00 0.00 0 +ATOM 278 H 1 1 5.576 5.301 0.440 0.00 0.00 0 +ATOM 279 H 1 1 6.207 5.623 1.624 0.00 0.00 0 +ATOM 280 O 1 1 3.202 6.456 1.871 0.00 0.00 0 +ATOM 281 H 1 1 2.454 5.978 1.592 0.00 0.00 0 +ATOM 282 H 1 1 3.858 5.769 1.513 0.00 0.00 0 +ATOM 283 O 1 1 5.832 5.356 4.884 0.00 0.00 0 +ATOM 284 H 1 1 5.674 5.473 5.904 0.00 0.00 0 +ATOM 285 H 1 1 6.713 5.709 4.744 0.00 0.00 0 +ATOM 286 O 1 1 3.469 6.865 4.437 0.00 0.00 0 +ATOM 287 H 1 1 3.398 6.657 3.476 0.00 0.00 0 +ATOM 288 H 1 1 4.277 6.388 4.471 0.00 0.00 0 +END +TITLE Step: 300 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.640 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.533 -6.374 -4.996 0.00 0.00 0 +ATOM 2 H 1 1 -4.900 -5.733 -4.761 0.00 0.00 0 +ATOM 3 H 1 1 -6.293 -5.902 -4.734 0.00 0.00 0 +ATOM 4 O 1 1 -3.194 -4.827 -4.495 0.00 0.00 0 +ATOM 5 H 1 1 -2.996 -5.002 -3.524 0.00 0.00 0 +ATOM 6 H 1 1 -3.173 -3.853 -4.568 0.00 0.00 0 +ATOM 7 O 1 1 -5.331 -5.943 -1.615 0.00 0.00 0 +ATOM 8 H 1 1 -6.222 -5.796 -1.758 0.00 0.00 0 +ATOM 9 H 1 1 -5.463 -6.257 -0.655 0.00 0.00 0 +ATOM 10 O 1 1 -3.025 -5.199 -1.791 0.00 0.00 0 +ATOM 11 H 1 1 -3.965 -5.519 -1.641 0.00 0.00 0 +ATOM 12 H 1 1 -3.086 -4.250 -1.521 0.00 0.00 0 +ATOM 13 O 1 1 -3.381 -2.179 -4.945 0.00 0.00 0 +ATOM 14 H 1 1 -2.556 -1.637 -4.862 0.00 0.00 0 +ATOM 15 H 1 1 -3.345 -2.309 -5.944 0.00 0.00 0 +ATOM 16 O 1 1 -5.849 -1.534 -4.616 0.00 0.00 0 +ATOM 17 H 1 1 -4.901 -1.789 -4.677 0.00 0.00 0 +ATOM 18 H 1 1 -5.717 -1.427 -3.736 0.00 0.00 0 +ATOM 19 O 1 1 -3.296 -2.675 -1.227 0.00 0.00 0 +ATOM 20 H 1 1 -2.521 -2.141 -1.448 0.00 0.00 0 +ATOM 21 H 1 1 -3.426 -2.453 -0.274 0.00 0.00 0 +ATOM 22 O 1 1 -5.621 -1.270 -2.031 0.00 0.00 0 +ATOM 23 H 1 1 -4.794 -1.700 -1.766 0.00 0.00 0 +ATOM 24 H 1 1 -6.290 -1.792 -1.599 0.00 0.00 0 +ATOM 25 O 1 1 -1.278 -6.593 -5.066 0.00 0.00 0 +ATOM 26 H 1 1 -2.047 -5.975 -4.904 0.00 0.00 0 +ATOM 27 H 1 1 -1.360 -6.558 -6.011 0.00 0.00 0 +ATOM 28 O 1 1 0.946 -5.182 -4.622 0.00 0.00 0 +ATOM 29 H 1 1 0.143 -5.644 -4.749 0.00 0.00 0 +ATOM 30 H 1 1 0.963 -5.048 -3.630 0.00 0.00 0 +ATOM 31 O 1 1 -1.026 -6.641 -1.083 0.00 0.00 0 +ATOM 32 H 1 1 -1.826 -6.274 -1.608 0.00 0.00 0 +ATOM 33 H 1 1 -1.459 -6.472 -0.280 0.00 0.00 0 +ATOM 34 O 1 1 1.047 -5.267 -2.015 0.00 0.00 0 +ATOM 35 H 1 1 0.459 -6.047 -1.586 0.00 0.00 0 +ATOM 36 H 1 1 2.021 -5.674 -1.759 0.00 0.00 0 +ATOM 37 O 1 1 1.423 -2.554 -4.828 0.00 0.00 0 +ATOM 38 H 1 1 1.169 -3.436 -4.545 0.00 0.00 0 +ATOM 39 H 1 1 1.403 -2.738 -5.753 0.00 0.00 0 +ATOM 40 O 1 1 -1.063 -1.197 -4.566 0.00 0.00 0 +ATOM 41 H 1 1 -0.233 -1.621 -4.708 0.00 0.00 0 +ATOM 42 H 1 1 -1.018 -1.189 -3.588 0.00 0.00 0 +ATOM 43 O 1 1 1.133 -2.754 -1.305 0.00 0.00 0 +ATOM 44 H 1 1 1.161 -3.756 -1.572 0.00 0.00 0 +ATOM 45 H 1 1 2.053 -2.501 -1.438 0.00 0.00 0 +ATOM 46 O 1 1 -0.816 -1.319 -1.937 0.00 0.00 0 +ATOM 47 H 1 1 0.100 -1.664 -1.724 0.00 0.00 0 +ATOM 48 H 1 1 -0.629 -0.449 -1.621 0.00 0.00 0 +ATOM 49 O 1 1 3.343 -6.409 -5.037 0.00 0.00 0 +ATOM 50 H 1 1 2.531 -6.001 -4.773 0.00 0.00 0 +ATOM 51 H 1 1 3.383 -6.143 -5.988 0.00 0.00 0 +ATOM 52 O 1 1 5.692 -5.371 -4.418 0.00 0.00 0 +ATOM 53 H 1 1 4.838 -5.818 -4.692 0.00 0.00 0 +ATOM 54 H 1 1 5.586 -4.457 -4.908 0.00 0.00 0 +ATOM 55 O 1 1 3.363 -6.314 -1.477 0.00 0.00 0 +ATOM 56 H 1 1 3.335 -7.209 -1.825 0.00 0.00 0 +ATOM 57 H 1 1 3.258 -6.576 -0.555 0.00 0.00 0 +ATOM 58 O 1 1 5.784 -5.388 -1.857 0.00 0.00 0 +ATOM 59 H 1 1 5.625 -5.441 -2.836 0.00 0.00 0 +ATOM 60 H 1 1 4.914 -5.641 -1.479 0.00 0.00 0 +ATOM 61 O 1 1 5.587 -2.959 -5.080 0.00 0.00 0 +ATOM 62 H 1 1 6.504 -2.426 -4.879 0.00 0.00 0 +ATOM 63 H 1 1 4.858 -2.239 -4.788 0.00 0.00 0 +ATOM 64 O 1 1 3.538 -1.248 -4.357 0.00 0.00 0 +ATOM 65 H 1 1 2.729 -1.938 -4.542 0.00 0.00 0 +ATOM 66 H 1 1 3.478 -1.363 -3.396 0.00 0.00 0 +ATOM 67 O 1 1 5.942 -2.812 -1.272 0.00 0.00 0 +ATOM 68 H 1 1 5.911 -3.658 -1.806 0.00 0.00 0 +ATOM 69 H 1 1 6.176 -3.220 -0.400 0.00 0.00 0 +ATOM 70 O 1 1 3.461 -1.462 -1.716 0.00 0.00 0 +ATOM 71 H 1 1 4.398 -1.782 -1.558 0.00 0.00 0 +ATOM 72 H 1 1 3.388 -0.589 -1.240 0.00 0.00 0 +ATOM 73 O 1 1 -5.917 1.405 -5.241 0.00 0.00 0 +ATOM 74 H 1 1 -5.783 0.442 -5.009 0.00 0.00 0 +ATOM 75 H 1 1 -5.740 1.440 -6.177 0.00 0.00 0 +ATOM 76 O 1 1 -3.721 2.812 -4.445 0.00 0.00 0 +ATOM 77 H 1 1 -4.456 2.252 -4.615 0.00 0.00 0 +ATOM 78 H 1 1 -2.936 2.171 -4.699 0.00 0.00 0 +ATOM 79 O 1 1 -5.698 1.496 -1.339 0.00 0.00 0 +ATOM 80 H 1 1 -5.810 0.605 -1.779 0.00 0.00 0 +ATOM 81 H 1 1 -6.561 1.942 -1.453 0.00 0.00 0 +ATOM 82 O 1 1 -3.210 2.610 -1.661 0.00 0.00 0 +ATOM 83 H 1 1 -3.449 2.568 -2.645 0.00 0.00 0 +ATOM 84 H 1 1 -3.959 2.157 -1.245 0.00 0.00 0 +ATOM 85 O 1 1 -3.257 5.370 -4.749 0.00 0.00 0 +ATOM 86 H 1 1 -3.509 4.516 -4.413 0.00 0.00 0 +ATOM 87 H 1 1 -4.119 5.635 -4.625 0.00 0.00 0 +ATOM 88 O 1 1 -5.451 6.706 -4.417 0.00 0.00 0 +ATOM 89 H 1 1 -5.563 7.624 -4.475 0.00 0.00 0 +ATOM 90 H 1 1 -5.449 6.702 -3.477 0.00 0.00 0 +ATOM 91 O 1 1 -3.381 5.266 -1.153 0.00 0.00 0 +ATOM 92 H 1 1 -3.252 4.347 -1.456 0.00 0.00 0 +ATOM 93 H 1 1 -2.482 5.514 -1.268 0.00 0.00 0 +ATOM 94 O 1 1 -5.301 6.901 -1.852 0.00 0.00 0 +ATOM 95 H 1 1 -4.753 7.630 -1.351 0.00 0.00 0 +ATOM 96 H 1 1 -4.616 6.157 -1.575 0.00 0.00 0 +ATOM 97 O 1 1 -1.784 1.344 -5.121 0.00 0.00 0 +ATOM 98 H 1 1 -1.408 0.491 -4.807 0.00 0.00 0 +ATOM 99 H 1 1 -1.448 1.254 -6.101 0.00 0.00 0 +ATOM 100 O 1 1 1.032 2.333 -4.782 0.00 0.00 0 +ATOM 101 H 1 1 0.048 2.164 -4.756 0.00 0.00 0 +ATOM 102 H 1 1 1.088 3.351 -4.768 0.00 0.00 0 +ATOM 103 O 1 1 -0.896 1.334 -1.182 0.00 0.00 0 +ATOM 104 H 1 1 -1.642 1.917 -1.460 0.00 0.00 0 +ATOM 105 H 1 1 -0.120 1.846 -1.476 0.00 0.00 0 +ATOM 106 O 1 1 1.568 2.490 -2.002 0.00 0.00 0 +ATOM 107 H 1 1 1.448 2.324 -2.949 0.00 0.00 0 +ATOM 108 H 1 1 1.363 3.492 -2.036 0.00 0.00 0 +ATOM 109 O 1 1 1.003 4.899 -4.585 0.00 0.00 0 +ATOM 110 H 1 1 0.183 5.600 -4.492 0.00 0.00 0 +ATOM 111 H 1 1 1.728 5.476 -4.325 0.00 0.00 0 +ATOM 112 O 1 1 -0.967 6.583 -4.421 0.00 0.00 0 +ATOM 113 H 1 1 -1.017 7.509 -4.816 0.00 0.00 0 +ATOM 114 H 1 1 -1.859 6.312 -4.679 0.00 0.00 0 +ATOM 115 O 1 1 1.289 4.981 -1.651 0.00 0.00 0 +ATOM 116 H 1 1 0.484 5.534 -1.690 0.00 0.00 0 +ATOM 117 H 1 1 1.381 4.879 -0.717 0.00 0.00 0 +ATOM 118 O 1 1 -0.993 6.483 -1.767 0.00 0.00 0 +ATOM 119 H 1 1 -0.907 7.284 -1.371 0.00 0.00 0 +ATOM 120 H 1 1 -1.150 6.824 -2.673 0.00 0.00 0 +ATOM 121 O 1 1 3.617 1.294 -4.870 0.00 0.00 0 +ATOM 122 H 1 1 3.757 0.323 -4.645 0.00 0.00 0 +ATOM 123 H 1 1 2.726 1.522 -4.672 0.00 0.00 0 +ATOM 124 O 1 1 5.696 2.862 -4.384 0.00 0.00 0 +ATOM 125 H 1 1 6.531 2.566 -4.737 0.00 0.00 0 +ATOM 126 H 1 1 5.088 2.124 -4.608 0.00 0.00 0 +ATOM 127 O 1 1 3.570 1.111 -1.269 0.00 0.00 0 +ATOM 128 H 1 1 2.890 1.774 -1.512 0.00 0.00 0 +ATOM 129 H 1 1 4.345 1.692 -1.589 0.00 0.00 0 +ATOM 130 O 1 1 5.418 2.840 -1.689 0.00 0.00 0 +ATOM 131 H 1 1 5.375 3.068 -2.670 0.00 0.00 0 +ATOM 132 H 1 1 5.548 3.725 -1.437 0.00 0.00 0 +ATOM 133 O 1 1 5.847 5.541 -5.151 0.00 0.00 0 +ATOM 134 H 1 1 6.786 5.804 -5.003 0.00 0.00 0 +ATOM 135 H 1 1 5.788 4.568 -4.891 0.00 0.00 0 +ATOM 136 O 1 1 3.368 6.445 -4.623 0.00 0.00 0 +ATOM 137 H 1 1 3.424 7.375 -4.829 0.00 0.00 0 +ATOM 138 H 1 1 4.313 6.115 -4.909 0.00 0.00 0 +ATOM 139 O 1 1 5.963 5.878 -1.091 0.00 0.00 0 +ATOM 140 H 1 1 6.838 6.346 -1.374 0.00 0.00 0 +ATOM 141 H 1 1 5.335 6.253 -1.662 0.00 0.00 0 +ATOM 142 O 1 1 3.441 6.622 -2.005 0.00 0.00 0 +ATOM 143 H 1 1 2.642 6.062 -1.964 0.00 0.00 0 +ATOM 144 H 1 1 3.510 6.561 -3.043 0.00 0.00 0 +ATOM 145 O 1 1 -5.814 -6.863 0.859 0.00 0.00 0 +ATOM 146 H 1 1 -6.647 -6.391 1.173 0.00 0.00 0 +ATOM 147 H 1 1 -5.971 -7.744 1.420 0.00 0.00 0 +ATOM 148 O 1 1 -3.722 -5.383 1.679 0.00 0.00 0 +ATOM 149 H 1 1 -4.482 -5.945 1.431 0.00 0.00 0 +ATOM 150 H 1 1 -2.899 -5.906 1.839 0.00 0.00 0 +ATOM 151 O 1 1 -5.752 -6.584 5.113 0.00 0.00 0 +ATOM 152 H 1 1 -5.555 -6.643 6.038 0.00 0.00 0 +ATOM 153 H 1 1 -6.600 -6.131 5.021 0.00 0.00 0 +ATOM 154 O 1 1 -3.536 -5.036 4.162 0.00 0.00 0 +ATOM 155 H 1 1 -3.635 -5.043 3.209 0.00 0.00 0 +ATOM 156 H 1 1 -4.408 -5.315 4.438 0.00 0.00 0 +ATOM 157 O 1 1 -3.455 -2.580 1.408 0.00 0.00 0 +ATOM 158 H 1 1 -3.615 -3.504 1.664 0.00 0.00 0 +ATOM 159 H 1 1 -2.494 -2.290 1.634 0.00 0.00 0 +ATOM 160 O 1 1 -5.800 -1.461 1.557 0.00 0.00 0 +ATOM 161 H 1 1 -4.865 -1.820 1.511 0.00 0.00 0 +ATOM 162 H 1 1 -5.619 -0.494 1.517 0.00 0.00 0 +ATOM 163 O 1 1 -3.477 -2.324 5.001 0.00 0.00 0 +ATOM 164 H 1 1 -3.281 -3.251 4.836 0.00 0.00 0 +ATOM 165 H 1 1 -2.604 -1.982 4.798 0.00 0.00 0 +ATOM 166 O 1 1 -5.743 -1.220 4.433 0.00 0.00 0 +ATOM 167 H 1 1 -5.801 -1.555 3.523 0.00 0.00 0 +ATOM 168 H 1 1 -4.920 -1.576 4.789 0.00 0.00 0 +ATOM 169 O 1 1 -1.514 -6.758 2.001 0.00 0.00 0 +ATOM 170 H 1 1 -0.639 -6.309 1.931 0.00 0.00 0 +ATOM 171 H 1 1 -1.163 -7.668 1.859 0.00 0.00 0 +ATOM 172 O 1 1 0.950 -5.500 1.789 0.00 0.00 0 +ATOM 173 H 1 1 1.228 -5.313 2.652 0.00 0.00 0 +ATOM 174 H 1 1 1.786 -5.919 1.498 0.00 0.00 0 +ATOM 175 O 1 1 -1.406 -6.127 5.087 0.00 0.00 0 +ATOM 176 H 1 1 -2.205 -5.585 4.805 0.00 0.00 0 +ATOM 177 H 1 1 -1.406 -6.890 4.528 0.00 0.00 0 +ATOM 178 O 1 1 1.124 -5.302 4.664 0.00 0.00 0 +ATOM 179 H 1 1 0.342 -5.644 5.155 0.00 0.00 0 +ATOM 180 H 1 1 1.115 -4.305 4.905 0.00 0.00 0 +ATOM 181 O 1 1 1.054 -2.996 1.232 0.00 0.00 0 +ATOM 182 H 1 1 1.032 -2.964 0.293 0.00 0.00 0 +ATOM 183 H 1 1 0.864 -3.829 1.577 0.00 0.00 0 +ATOM 184 O 1 1 -1.117 -1.694 1.989 0.00 0.00 0 +ATOM 185 H 1 1 -0.128 -2.086 1.771 0.00 0.00 0 +ATOM 186 H 1 1 -1.062 -0.695 1.575 0.00 0.00 0 +ATOM 187 O 1 1 1.042 -2.803 5.015 0.00 0.00 0 +ATOM 188 H 1 1 0.310 -2.090 4.907 0.00 0.00 0 +ATOM 189 H 1 1 1.726 -2.077 4.947 0.00 0.00 0 +ATOM 190 O 1 1 -1.082 -1.128 4.561 0.00 0.00 0 +ATOM 191 H 1 1 -1.054 -1.246 3.647 0.00 0.00 0 +ATOM 192 H 1 1 -1.075 -0.226 4.693 0.00 0.00 0 +ATOM 193 O 1 1 3.221 -6.545 1.440 0.00 0.00 0 +ATOM 194 H 1 1 4.067 -6.141 1.483 0.00 0.00 0 +ATOM 195 H 1 1 3.471 -7.534 1.582 0.00 0.00 0 +ATOM 196 O 1 1 5.747 -5.579 1.845 0.00 0.00 0 +ATOM 197 H 1 1 5.740 -5.510 2.854 0.00 0.00 0 +ATOM 198 H 1 1 5.605 -4.676 1.564 0.00 0.00 0 +ATOM 199 O 1 1 3.434 -6.211 4.983 0.00 0.00 0 +ATOM 200 H 1 1 2.430 -5.954 4.878 0.00 0.00 0 +ATOM 201 H 1 1 3.239 -7.208 4.858 0.00 0.00 0 +ATOM 202 O 1 1 5.527 -5.014 4.389 0.00 0.00 0 +ATOM 203 H 1 1 4.687 -5.439 4.672 0.00 0.00 0 +ATOM 204 H 1 1 5.414 -4.011 4.441 0.00 0.00 0 +ATOM 205 O 1 1 5.798 -2.980 1.388 0.00 0.00 0 +ATOM 206 H 1 1 6.673 -2.341 1.452 0.00 0.00 0 +ATOM 207 H 1 1 5.000 -2.484 1.588 0.00 0.00 0 +ATOM 208 O 1 1 3.232 -1.534 1.937 0.00 0.00 0 +ATOM 209 H 1 1 2.348 -1.888 1.723 0.00 0.00 0 +ATOM 210 H 1 1 3.200 -1.707 2.901 0.00 0.00 0 +ATOM 211 O 1 1 5.306 -2.189 4.918 0.00 0.00 0 +ATOM 212 H 1 1 5.487 -2.414 5.883 0.00 0.00 0 +ATOM 213 H 1 1 6.136 -1.757 4.749 0.00 0.00 0 +ATOM 214 O 1 1 2.954 -1.189 4.662 0.00 0.00 0 +ATOM 215 H 1 1 3.860 -1.480 4.674 0.00 0.00 0 +ATOM 216 H 1 1 3.070 -0.250 4.862 0.00 0.00 0 +ATOM 217 O 1 1 -5.533 1.243 1.204 0.00 0.00 0 +ATOM 218 H 1 1 -5.690 1.413 0.221 0.00 0.00 0 +ATOM 219 H 1 1 -6.415 1.735 1.492 0.00 0.00 0 +ATOM 220 O 1 1 -3.379 2.347 1.875 0.00 0.00 0 +ATOM 221 H 1 1 -4.262 1.859 1.639 0.00 0.00 0 +ATOM 222 H 1 1 -2.682 1.620 1.807 0.00 0.00 0 +ATOM 223 O 1 1 -5.725 1.362 4.805 0.00 0.00 0 +ATOM 224 H 1 1 -5.868 0.413 4.531 0.00 0.00 0 +ATOM 225 H 1 1 -6.611 1.865 4.697 0.00 0.00 0 +ATOM 226 O 1 1 -3.543 2.811 4.505 0.00 0.00 0 +ATOM 227 H 1 1 -3.597 2.718 3.500 0.00 0.00 0 +ATOM 228 H 1 1 -4.431 2.304 4.834 0.00 0.00 0 +ATOM 229 O 1 1 -3.577 4.963 1.578 0.00 0.00 0 +ATOM 230 H 1 1 -3.593 5.067 0.598 0.00 0.00 0 +ATOM 231 H 1 1 -3.459 3.990 1.672 0.00 0.00 0 +ATOM 232 O 1 1 -5.723 6.445 1.788 0.00 0.00 0 +ATOM 233 H 1 1 -4.977 5.788 1.664 0.00 0.00 0 +ATOM 234 H 1 1 -5.696 6.554 2.792 0.00 0.00 0 +ATOM 235 O 1 1 -3.150 5.200 5.281 0.00 0.00 0 +ATOM 236 H 1 1 -3.111 5.236 6.279 0.00 0.00 0 +ATOM 237 H 1 1 -3.245 4.258 5.042 0.00 0.00 0 +ATOM 238 O 1 1 -5.436 6.579 4.340 0.00 0.00 0 +ATOM 239 H 1 1 -5.337 7.518 4.378 0.00 0.00 0 +ATOM 240 H 1 1 -4.668 6.174 4.884 0.00 0.00 0 +ATOM 241 O 1 1 -1.264 0.783 1.361 0.00 0.00 0 +ATOM 242 H 1 1 -1.008 0.874 0.347 0.00 0.00 0 +ATOM 243 H 1 1 -0.608 1.544 1.466 0.00 0.00 0 +ATOM 244 O 1 1 0.876 2.246 1.725 0.00 0.00 0 +ATOM 245 H 1 1 1.108 2.547 2.602 0.00 0.00 0 +ATOM 246 H 1 1 1.769 1.769 1.496 0.00 0.00 0 +ATOM 247 O 1 1 -0.898 1.622 4.800 0.00 0.00 0 +ATOM 248 H 1 1 -1.623 2.266 4.712 0.00 0.00 0 +ATOM 249 H 1 1 -0.088 1.903 4.338 0.00 0.00 0 +ATOM 250 O 1 1 1.288 2.891 4.184 0.00 0.00 0 +ATOM 251 H 1 1 1.406 3.777 4.621 0.00 0.00 0 +ATOM 252 H 1 1 2.014 2.326 4.519 0.00 0.00 0 +ATOM 253 O 1 1 1.254 4.967 1.011 0.00 0.00 0 +ATOM 254 H 1 1 1.200 4.030 1.268 0.00 0.00 0 +ATOM 255 H 1 1 0.472 5.364 1.379 0.00 0.00 0 +ATOM 256 O 1 1 -1.157 6.004 1.919 0.00 0.00 0 +ATOM 257 H 1 1 -2.078 5.702 1.915 0.00 0.00 0 +ATOM 258 H 1 1 -1.091 6.211 2.891 0.00 0.00 0 +ATOM 259 O 1 1 1.453 5.254 5.239 0.00 0.00 0 +ATOM 260 H 1 1 1.507 5.401 6.221 0.00 0.00 0 +ATOM 261 H 1 1 2.186 5.940 5.051 0.00 0.00 0 +ATOM 262 O 1 1 -1.107 6.454 4.537 0.00 0.00 0 +ATOM 263 H 1 1 -1.899 5.967 4.886 0.00 0.00 0 +ATOM 264 H 1 1 -0.527 5.890 5.009 0.00 0.00 0 +ATOM 265 O 1 1 3.169 1.122 1.489 0.00 0.00 0 +ATOM 266 H 1 1 3.310 1.078 0.544 0.00 0.00 0 +ATOM 267 H 1 1 3.296 0.108 1.706 0.00 0.00 0 +ATOM 268 O 1 1 5.725 2.478 1.815 0.00 0.00 0 +ATOM 269 H 1 1 4.805 2.199 1.561 0.00 0.00 0 +ATOM 270 H 1 1 5.609 3.488 1.823 0.00 0.00 0 +ATOM 271 O 1 1 3.469 1.537 5.169 0.00 0.00 0 +ATOM 272 H 1 1 3.573 1.562 6.181 0.00 0.00 0 +ATOM 273 H 1 1 4.365 1.813 4.806 0.00 0.00 0 +ATOM 274 O 1 1 5.619 2.683 4.416 0.00 0.00 0 +ATOM 275 H 1 1 5.767 2.515 3.502 0.00 0.00 0 +ATOM 276 H 1 1 5.638 3.657 4.576 0.00 0.00 0 +ATOM 277 O 1 1 5.401 5.105 1.382 0.00 0.00 0 +ATOM 278 H 1 1 5.628 5.293 0.451 0.00 0.00 0 +ATOM 279 H 1 1 6.237 5.586 1.562 0.00 0.00 0 +ATOM 280 O 1 1 3.193 6.466 1.851 0.00 0.00 0 +ATOM 281 H 1 1 2.327 6.023 1.483 0.00 0.00 0 +ATOM 282 H 1 1 3.929 5.725 1.460 0.00 0.00 0 +ATOM 283 O 1 1 5.818 5.373 4.867 0.00 0.00 0 +ATOM 284 H 1 1 5.678 5.501 5.847 0.00 0.00 0 +ATOM 285 H 1 1 6.700 5.782 4.748 0.00 0.00 0 +ATOM 286 O 1 1 3.458 6.848 4.423 0.00 0.00 0 +ATOM 287 H 1 1 3.322 6.695 3.499 0.00 0.00 0 +ATOM 288 H 1 1 4.351 6.331 4.483 0.00 0.00 0 +END +TITLE Step: 310 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.621 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.528 -6.384 -4.997 0.00 0.00 0 +ATOM 2 H 1 1 -4.828 -5.779 -4.702 0.00 0.00 0 +ATOM 3 H 1 1 -6.347 -5.898 -4.716 0.00 0.00 0 +ATOM 4 O 1 1 -3.188 -4.825 -4.502 0.00 0.00 0 +ATOM 5 H 1 1 -3.027 -4.949 -3.499 0.00 0.00 0 +ATOM 6 H 1 1 -3.172 -3.852 -4.540 0.00 0.00 0 +ATOM 7 O 1 1 -5.322 -5.941 -1.602 0.00 0.00 0 +ATOM 8 H 1 1 -6.349 -5.815 -1.866 0.00 0.00 0 +ATOM 9 H 1 1 -5.522 -6.201 -0.644 0.00 0.00 0 +ATOM 10 O 1 1 -3.036 -5.199 -1.798 0.00 0.00 0 +ATOM 11 H 1 1 -3.946 -5.533 -1.607 0.00 0.00 0 +ATOM 12 H 1 1 -3.056 -4.239 -1.544 0.00 0.00 0 +ATOM 13 O 1 1 -3.375 -2.182 -4.942 0.00 0.00 0 +ATOM 14 H 1 1 -2.592 -1.616 -4.843 0.00 0.00 0 +ATOM 15 H 1 1 -3.358 -2.303 -5.963 0.00 0.00 0 +ATOM 16 O 1 1 -5.866 -1.511 -4.625 0.00 0.00 0 +ATOM 17 H 1 1 -4.862 -1.720 -4.685 0.00 0.00 0 +ATOM 18 H 1 1 -5.852 -1.350 -3.602 0.00 0.00 0 +ATOM 19 O 1 1 -3.302 -2.663 -1.211 0.00 0.00 0 +ATOM 20 H 1 1 -2.526 -2.121 -1.527 0.00 0.00 0 +ATOM 21 H 1 1 -3.440 -2.469 -0.235 0.00 0.00 0 +ATOM 22 O 1 1 -5.633 -1.251 -2.031 0.00 0.00 0 +ATOM 23 H 1 1 -4.810 -1.649 -1.791 0.00 0.00 0 +ATOM 24 H 1 1 -6.327 -1.825 -1.645 0.00 0.00 0 +ATOM 25 O 1 1 -1.273 -6.609 -5.052 0.00 0.00 0 +ATOM 26 H 1 1 -2.095 -6.041 -4.899 0.00 0.00 0 +ATOM 27 H 1 1 -1.362 -6.518 -6.045 0.00 0.00 0 +ATOM 28 O 1 1 0.939 -5.165 -4.604 0.00 0.00 0 +ATOM 29 H 1 1 0.098 -5.661 -4.787 0.00 0.00 0 +ATOM 30 H 1 1 0.974 -5.068 -3.576 0.00 0.00 0 +ATOM 31 O 1 1 -1.033 -6.650 -1.075 0.00 0.00 0 +ATOM 32 H 1 1 -1.812 -6.251 -1.591 0.00 0.00 0 +ATOM 33 H 1 1 -1.493 -6.454 -0.184 0.00 0.00 0 +ATOM 34 O 1 1 1.044 -5.262 -2.018 0.00 0.00 0 +ATOM 35 H 1 1 0.502 -6.013 -1.653 0.00 0.00 0 +ATOM 36 H 1 1 1.995 -5.627 -1.679 0.00 0.00 0 +ATOM 37 O 1 1 1.401 -2.577 -4.827 0.00 0.00 0 +ATOM 38 H 1 1 1.139 -3.454 -4.547 0.00 0.00 0 +ATOM 39 H 1 1 1.365 -2.780 -5.807 0.00 0.00 0 +ATOM 40 O 1 1 -1.062 -1.191 -4.546 0.00 0.00 0 +ATOM 41 H 1 1 -0.214 -1.680 -4.732 0.00 0.00 0 +ATOM 42 H 1 1 -1.026 -1.250 -3.556 0.00 0.00 0 +ATOM 43 O 1 1 1.142 -2.748 -1.310 0.00 0.00 0 +ATOM 44 H 1 1 1.174 -3.685 -1.584 0.00 0.00 0 +ATOM 45 H 1 1 2.085 -2.459 -1.508 0.00 0.00 0 +ATOM 46 O 1 1 -0.821 -1.325 -1.934 0.00 0.00 0 +ATOM 47 H 1 1 0.188 -1.756 -1.708 0.00 0.00 0 +ATOM 48 H 1 1 -0.610 -0.378 -1.595 0.00 0.00 0 +ATOM 49 O 1 1 3.355 -6.400 -5.027 0.00 0.00 0 +ATOM 50 H 1 1 2.534 -5.892 -4.739 0.00 0.00 0 +ATOM 51 H 1 1 3.431 -6.068 -5.938 0.00 0.00 0 +ATOM 52 O 1 1 5.715 -5.379 -4.403 0.00 0.00 0 +ATOM 53 H 1 1 4.769 -5.833 -4.679 0.00 0.00 0 +ATOM 54 H 1 1 5.641 -4.458 -4.831 0.00 0.00 0 +ATOM 55 O 1 1 3.388 -6.322 -1.466 0.00 0.00 0 +ATOM 56 H 1 1 3.353 -7.288 -1.823 0.00 0.00 0 +ATOM 57 H 1 1 3.235 -6.601 -0.505 0.00 0.00 0 +ATOM 58 O 1 1 5.784 -5.389 -1.864 0.00 0.00 0 +ATOM 59 H 1 1 5.685 -5.468 -2.797 0.00 0.00 0 +ATOM 60 H 1 1 4.905 -5.649 -1.502 0.00 0.00 0 +ATOM 61 O 1 1 5.593 -2.942 -5.077 0.00 0.00 0 +ATOM 62 H 1 1 6.419 -2.448 -4.881 0.00 0.00 0 +ATOM 63 H 1 1 4.902 -2.212 -4.865 0.00 0.00 0 +ATOM 64 O 1 1 3.537 -1.253 -4.327 0.00 0.00 0 +ATOM 65 H 1 1 2.765 -1.864 -4.637 0.00 0.00 0 +ATOM 66 H 1 1 3.482 -1.277 -3.368 0.00 0.00 0 +ATOM 67 O 1 1 5.961 -2.827 -1.281 0.00 0.00 0 +ATOM 68 H 1 1 5.914 -3.638 -1.742 0.00 0.00 0 +ATOM 69 H 1 1 6.125 -3.120 -0.378 0.00 0.00 0 +ATOM 70 O 1 1 3.452 -1.469 -1.723 0.00 0.00 0 +ATOM 71 H 1 1 4.495 -1.754 -1.590 0.00 0.00 0 +ATOM 72 H 1 1 3.472 -0.620 -1.265 0.00 0.00 0 +ATOM 73 O 1 1 -5.906 1.385 -5.228 0.00 0.00 0 +ATOM 74 H 1 1 -5.752 0.471 -4.968 0.00 0.00 0 +ATOM 75 H 1 1 -5.761 1.417 -6.179 0.00 0.00 0 +ATOM 76 O 1 1 -3.715 2.826 -4.419 0.00 0.00 0 +ATOM 77 H 1 1 -4.550 2.280 -4.643 0.00 0.00 0 +ATOM 78 H 1 1 -2.939 2.219 -4.732 0.00 0.00 0 +ATOM 79 O 1 1 -5.711 1.493 -1.331 0.00 0.00 0 +ATOM 80 H 1 1 -5.808 0.655 -1.834 0.00 0.00 0 +ATOM 81 H 1 1 -6.556 1.950 -1.445 0.00 0.00 0 +ATOM 82 O 1 1 -3.207 2.625 -1.655 0.00 0.00 0 +ATOM 83 H 1 1 -3.420 2.552 -2.660 0.00 0.00 0 +ATOM 84 H 1 1 -3.931 2.161 -1.168 0.00 0.00 0 +ATOM 85 O 1 1 -3.244 5.366 -4.723 0.00 0.00 0 +ATOM 86 H 1 1 -3.457 4.437 -4.340 0.00 0.00 0 +ATOM 87 H 1 1 -4.169 5.719 -4.597 0.00 0.00 0 +ATOM 88 O 1 1 -5.429 6.690 -4.423 0.00 0.00 0 +ATOM 89 H 1 1 -5.578 7.621 -4.486 0.00 0.00 0 +ATOM 90 H 1 1 -5.381 6.734 -3.446 0.00 0.00 0 +ATOM 91 O 1 1 -3.378 5.274 -1.135 0.00 0.00 0 +ATOM 92 H 1 1 -3.223 4.356 -1.380 0.00 0.00 0 +ATOM 93 H 1 1 -2.482 5.553 -1.237 0.00 0.00 0 +ATOM 94 O 1 1 -5.285 6.906 -1.854 0.00 0.00 0 +ATOM 95 H 1 1 -4.774 7.667 -1.390 0.00 0.00 0 +ATOM 96 H 1 1 -4.614 6.176 -1.611 0.00 0.00 0 +ATOM 97 O 1 1 -1.782 1.347 -5.117 0.00 0.00 0 +ATOM 98 H 1 1 -1.454 0.500 -4.889 0.00 0.00 0 +ATOM 99 H 1 1 -1.539 1.266 -6.058 0.00 0.00 0 +ATOM 100 O 1 1 1.030 2.350 -4.759 0.00 0.00 0 +ATOM 101 H 1 1 0.095 2.167 -4.795 0.00 0.00 0 +ATOM 102 H 1 1 1.127 3.389 -4.796 0.00 0.00 0 +ATOM 103 O 1 1 -0.877 1.309 -1.198 0.00 0.00 0 +ATOM 104 H 1 1 -1.653 1.911 -1.471 0.00 0.00 0 +ATOM 105 H 1 1 -0.115 1.763 -1.563 0.00 0.00 0 +ATOM 106 O 1 1 1.586 2.460 -2.001 0.00 0.00 0 +ATOM 107 H 1 1 1.517 2.264 -2.946 0.00 0.00 0 +ATOM 108 H 1 1 1.398 3.449 -1.959 0.00 0.00 0 +ATOM 109 O 1 1 0.997 4.887 -4.570 0.00 0.00 0 +ATOM 110 H 1 1 0.214 5.508 -4.455 0.00 0.00 0 +ATOM 111 H 1 1 1.769 5.463 -4.296 0.00 0.00 0 +ATOM 112 O 1 1 -0.978 6.583 -4.409 0.00 0.00 0 +ATOM 113 H 1 1 -1.047 7.473 -4.759 0.00 0.00 0 +ATOM 114 H 1 1 -1.880 6.335 -4.631 0.00 0.00 0 +ATOM 115 O 1 1 1.302 4.981 -1.650 0.00 0.00 0 +ATOM 116 H 1 1 0.509 5.572 -1.707 0.00 0.00 0 +ATOM 117 H 1 1 1.380 4.849 -0.634 0.00 0.00 0 +ATOM 118 O 1 1 -0.988 6.472 -1.769 0.00 0.00 0 +ATOM 119 H 1 1 -0.904 7.346 -1.345 0.00 0.00 0 +ATOM 120 H 1 1 -1.090 6.772 -2.653 0.00 0.00 0 +ATOM 121 O 1 1 3.638 1.295 -4.865 0.00 0.00 0 +ATOM 122 H 1 1 3.728 0.368 -4.659 0.00 0.00 0 +ATOM 123 H 1 1 2.633 1.623 -4.636 0.00 0.00 0 +ATOM 124 O 1 1 5.688 2.876 -4.373 0.00 0.00 0 +ATOM 125 H 1 1 6.502 2.513 -4.736 0.00 0.00 0 +ATOM 126 H 1 1 5.023 2.187 -4.630 0.00 0.00 0 +ATOM 127 O 1 1 3.567 1.102 -1.273 0.00 0.00 0 +ATOM 128 H 1 1 2.784 1.806 -1.570 0.00 0.00 0 +ATOM 129 H 1 1 4.202 1.661 -1.596 0.00 0.00 0 +ATOM 130 O 1 1 5.406 2.844 -1.691 0.00 0.00 0 +ATOM 131 H 1 1 5.379 3.067 -2.644 0.00 0.00 0 +ATOM 132 H 1 1 5.539 3.760 -1.431 0.00 0.00 0 +ATOM 133 O 1 1 5.823 5.537 -5.140 0.00 0.00 0 +ATOM 134 H 1 1 6.716 5.795 -5.036 0.00 0.00 0 +ATOM 135 H 1 1 5.826 4.593 -4.985 0.00 0.00 0 +ATOM 136 O 1 1 3.367 6.450 -4.614 0.00 0.00 0 +ATOM 137 H 1 1 3.351 7.464 -4.804 0.00 0.00 0 +ATOM 138 H 1 1 4.315 6.069 -4.833 0.00 0.00 0 +ATOM 139 O 1 1 5.972 5.862 -1.096 0.00 0.00 0 +ATOM 140 H 1 1 6.778 6.341 -1.333 0.00 0.00 0 +ATOM 141 H 1 1 5.345 6.228 -1.679 0.00 0.00 0 +ATOM 142 O 1 1 3.428 6.610 -2.032 0.00 0.00 0 +ATOM 143 H 1 1 2.659 5.975 -1.978 0.00 0.00 0 +ATOM 144 H 1 1 3.538 6.511 -2.978 0.00 0.00 0 +ATOM 145 O 1 1 -5.801 -6.869 0.864 0.00 0.00 0 +ATOM 146 H 1 1 -6.577 -6.394 1.166 0.00 0.00 0 +ATOM 147 H 1 1 -5.967 -7.663 1.405 0.00 0.00 0 +ATOM 148 O 1 1 -3.725 -5.399 1.669 0.00 0.00 0 +ATOM 149 H 1 1 -4.473 -5.960 1.330 0.00 0.00 0 +ATOM 150 H 1 1 -2.941 -5.954 1.736 0.00 0.00 0 +ATOM 151 O 1 1 -5.749 -6.568 5.084 0.00 0.00 0 +ATOM 152 H 1 1 -5.600 -6.530 6.050 0.00 0.00 0 +ATOM 153 H 1 1 -6.560 -6.124 5.009 0.00 0.00 0 +ATOM 154 O 1 1 -3.531 -5.047 4.169 0.00 0.00 0 +ATOM 155 H 1 1 -3.547 -5.111 3.172 0.00 0.00 0 +ATOM 156 H 1 1 -4.437 -5.332 4.396 0.00 0.00 0 +ATOM 157 O 1 1 -3.461 -2.586 1.415 0.00 0.00 0 +ATOM 158 H 1 1 -3.574 -3.453 1.665 0.00 0.00 0 +ATOM 159 H 1 1 -2.530 -2.163 1.653 0.00 0.00 0 +ATOM 160 O 1 1 -5.816 -1.465 1.556 0.00 0.00 0 +ATOM 161 H 1 1 -4.916 -1.817 1.494 0.00 0.00 0 +ATOM 162 H 1 1 -5.639 -0.453 1.471 0.00 0.00 0 +ATOM 163 O 1 1 -3.459 -2.323 5.007 0.00 0.00 0 +ATOM 164 H 1 1 -3.310 -3.224 4.764 0.00 0.00 0 +ATOM 165 H 1 1 -2.600 -1.927 4.714 0.00 0.00 0 +ATOM 166 O 1 1 -5.744 -1.240 4.446 0.00 0.00 0 +ATOM 167 H 1 1 -5.785 -1.550 3.496 0.00 0.00 0 +ATOM 168 H 1 1 -4.893 -1.531 4.713 0.00 0.00 0 +ATOM 169 O 1 1 -1.497 -6.745 1.994 0.00 0.00 0 +ATOM 170 H 1 1 -0.649 -6.264 1.907 0.00 0.00 0 +ATOM 171 H 1 1 -1.159 -7.637 1.933 0.00 0.00 0 +ATOM 172 O 1 1 0.943 -5.510 1.790 0.00 0.00 0 +ATOM 173 H 1 1 1.188 -5.330 2.706 0.00 0.00 0 +ATOM 174 H 1 1 1.775 -5.896 1.415 0.00 0.00 0 +ATOM 175 O 1 1 -1.409 -6.125 5.081 0.00 0.00 0 +ATOM 176 H 1 1 -2.183 -5.656 4.764 0.00 0.00 0 +ATOM 177 H 1 1 -1.376 -6.789 4.402 0.00 0.00 0 +ATOM 178 O 1 1 1.127 -5.318 4.653 0.00 0.00 0 +ATOM 179 H 1 1 0.345 -5.580 5.136 0.00 0.00 0 +ATOM 180 H 1 1 1.034 -4.355 4.909 0.00 0.00 0 +ATOM 181 O 1 1 1.050 -2.980 1.242 0.00 0.00 0 +ATOM 182 H 1 1 1.020 -3.000 0.237 0.00 0.00 0 +ATOM 183 H 1 1 0.920 -3.893 1.576 0.00 0.00 0 +ATOM 184 O 1 1 -1.124 -1.686 1.981 0.00 0.00 0 +ATOM 185 H 1 1 -0.214 -2.152 1.677 0.00 0.00 0 +ATOM 186 H 1 1 -1.009 -0.753 1.554 0.00 0.00 0 +ATOM 187 O 1 1 1.035 -2.793 4.999 0.00 0.00 0 +ATOM 188 H 1 1 0.351 -2.174 4.873 0.00 0.00 0 +ATOM 189 H 1 1 1.802 -2.077 4.951 0.00 0.00 0 +ATOM 190 O 1 1 -1.098 -1.157 4.570 0.00 0.00 0 +ATOM 191 H 1 1 -1.089 -1.281 3.608 0.00 0.00 0 +ATOM 192 H 1 1 -1.208 -0.133 4.703 0.00 0.00 0 +ATOM 193 O 1 1 3.212 -6.548 1.445 0.00 0.00 0 +ATOM 194 H 1 1 4.080 -6.183 1.606 0.00 0.00 0 +ATOM 195 H 1 1 3.454 -7.492 1.618 0.00 0.00 0 +ATOM 196 O 1 1 5.760 -5.586 1.846 0.00 0.00 0 +ATOM 197 H 1 1 5.707 -5.440 2.835 0.00 0.00 0 +ATOM 198 H 1 1 5.587 -4.626 1.563 0.00 0.00 0 +ATOM 199 O 1 1 3.426 -6.221 4.974 0.00 0.00 0 +ATOM 200 H 1 1 2.448 -5.925 4.806 0.00 0.00 0 +ATOM 201 H 1 1 3.223 -7.207 4.842 0.00 0.00 0 +ATOM 202 O 1 1 5.542 -5.004 4.384 0.00 0.00 0 +ATOM 203 H 1 1 4.630 -5.387 4.674 0.00 0.00 0 +ATOM 204 H 1 1 5.412 -4.065 4.513 0.00 0.00 0 +ATOM 205 O 1 1 5.808 -2.974 1.403 0.00 0.00 0 +ATOM 206 H 1 1 6.703 -2.299 1.449 0.00 0.00 0 +ATOM 207 H 1 1 4.997 -2.428 1.541 0.00 0.00 0 +ATOM 208 O 1 1 3.227 -1.505 1.951 0.00 0.00 0 +ATOM 209 H 1 1 2.392 -1.925 1.645 0.00 0.00 0 +ATOM 210 H 1 1 3.182 -1.677 2.864 0.00 0.00 0 +ATOM 211 O 1 1 5.289 -2.194 4.884 0.00 0.00 0 +ATOM 212 H 1 1 5.475 -2.372 5.871 0.00 0.00 0 +ATOM 213 H 1 1 6.139 -1.763 4.707 0.00 0.00 0 +ATOM 214 O 1 1 2.960 -1.189 4.657 0.00 0.00 0 +ATOM 215 H 1 1 3.912 -1.434 4.660 0.00 0.00 0 +ATOM 216 H 1 1 2.986 -0.240 4.867 0.00 0.00 0 +ATOM 217 O 1 1 -5.537 1.246 1.208 0.00 0.00 0 +ATOM 218 H 1 1 -5.689 1.452 0.269 0.00 0.00 0 +ATOM 219 H 1 1 -6.366 1.721 1.522 0.00 0.00 0 +ATOM 220 O 1 1 -3.372 2.348 1.869 0.00 0.00 0 +ATOM 221 H 1 1 -4.282 1.908 1.641 0.00 0.00 0 +ATOM 222 H 1 1 -2.628 1.665 1.783 0.00 0.00 0 +ATOM 223 O 1 1 -5.720 1.348 4.785 0.00 0.00 0 +ATOM 224 H 1 1 -5.884 0.410 4.528 0.00 0.00 0 +ATOM 225 H 1 1 -6.639 1.885 4.675 0.00 0.00 0 +ATOM 226 O 1 1 -3.564 2.833 4.499 0.00 0.00 0 +ATOM 227 H 1 1 -3.592 2.640 3.576 0.00 0.00 0 +ATOM 228 H 1 1 -4.372 2.325 4.870 0.00 0.00 0 +ATOM 229 O 1 1 -3.582 4.950 1.588 0.00 0.00 0 +ATOM 230 H 1 1 -3.513 5.084 0.642 0.00 0.00 0 +ATOM 231 H 1 1 -3.442 4.016 1.677 0.00 0.00 0 +ATOM 232 O 1 1 -5.739 6.425 1.798 0.00 0.00 0 +ATOM 233 H 1 1 -4.983 5.841 1.679 0.00 0.00 0 +ATOM 234 H 1 1 -5.600 6.516 2.825 0.00 0.00 0 +ATOM 235 O 1 1 -3.141 5.198 5.255 0.00 0.00 0 +ATOM 236 H 1 1 -2.992 5.166 6.259 0.00 0.00 0 +ATOM 237 H 1 1 -3.179 4.311 5.022 0.00 0.00 0 +ATOM 238 O 1 1 -5.430 6.557 4.326 0.00 0.00 0 +ATOM 239 H 1 1 -5.323 7.612 4.439 0.00 0.00 0 +ATOM 240 H 1 1 -4.683 6.213 4.957 0.00 0.00 0 +ATOM 241 O 1 1 -1.267 0.776 1.372 0.00 0.00 0 +ATOM 242 H 1 1 -1.038 0.887 0.331 0.00 0.00 0 +ATOM 243 H 1 1 -0.556 1.598 1.503 0.00 0.00 0 +ATOM 244 O 1 1 0.867 2.260 1.708 0.00 0.00 0 +ATOM 245 H 1 1 1.177 2.483 2.629 0.00 0.00 0 +ATOM 246 H 1 1 1.760 1.752 1.495 0.00 0.00 0 +ATOM 247 O 1 1 -0.919 1.637 4.774 0.00 0.00 0 +ATOM 248 H 1 1 -1.641 2.340 4.727 0.00 0.00 0 +ATOM 249 H 1 1 -0.052 1.964 4.361 0.00 0.00 0 +ATOM 250 O 1 1 1.256 2.891 4.186 0.00 0.00 0 +ATOM 251 H 1 1 1.375 3.778 4.593 0.00 0.00 0 +ATOM 252 H 1 1 2.058 2.329 4.491 0.00 0.00 0 +ATOM 253 O 1 1 1.253 4.971 1.012 0.00 0.00 0 +ATOM 254 H 1 1 1.224 4.018 1.283 0.00 0.00 0 +ATOM 255 H 1 1 0.343 5.355 1.394 0.00 0.00 0 +ATOM 256 O 1 1 -1.161 6.007 1.919 0.00 0.00 0 +ATOM 257 H 1 1 -2.117 5.688 1.936 0.00 0.00 0 +ATOM 258 H 1 1 -1.058 6.284 2.801 0.00 0.00 0 +ATOM 259 O 1 1 1.455 5.268 5.229 0.00 0.00 0 +ATOM 260 H 1 1 1.630 5.368 6.260 0.00 0.00 0 +ATOM 261 H 1 1 2.089 5.907 5.037 0.00 0.00 0 +ATOM 262 O 1 1 -1.111 6.454 4.542 0.00 0.00 0 +ATOM 263 H 1 1 -1.907 6.007 4.873 0.00 0.00 0 +ATOM 264 H 1 1 -0.508 5.848 4.940 0.00 0.00 0 +ATOM 265 O 1 1 3.161 1.130 1.494 0.00 0.00 0 +ATOM 266 H 1 1 3.304 1.130 0.540 0.00 0.00 0 +ATOM 267 H 1 1 3.328 0.197 1.662 0.00 0.00 0 +ATOM 268 O 1 1 5.736 2.463 1.845 0.00 0.00 0 +ATOM 269 H 1 1 4.831 2.163 1.573 0.00 0.00 0 +ATOM 270 H 1 1 5.611 3.419 1.727 0.00 0.00 0 +ATOM 271 O 1 1 3.471 1.512 5.145 0.00 0.00 0 +ATOM 272 H 1 1 3.548 1.515 6.111 0.00 0.00 0 +ATOM 273 H 1 1 4.375 1.806 4.818 0.00 0.00 0 +ATOM 274 O 1 1 5.641 2.696 4.422 0.00 0.00 0 +ATOM 275 H 1 1 5.711 2.533 3.435 0.00 0.00 0 +ATOM 276 H 1 1 5.696 3.703 4.593 0.00 0.00 0 +ATOM 277 O 1 1 5.423 5.105 1.366 0.00 0.00 0 +ATOM 278 H 1 1 5.633 5.289 0.422 0.00 0.00 0 +ATOM 279 H 1 1 6.260 5.549 1.543 0.00 0.00 0 +ATOM 280 O 1 1 3.187 6.467 1.824 0.00 0.00 0 +ATOM 281 H 1 1 2.281 6.073 1.395 0.00 0.00 0 +ATOM 282 H 1 1 3.902 5.807 1.496 0.00 0.00 0 +ATOM 283 O 1 1 5.800 5.389 4.853 0.00 0.00 0 +ATOM 284 H 1 1 5.709 5.527 5.785 0.00 0.00 0 +ATOM 285 H 1 1 6.696 5.856 4.735 0.00 0.00 0 +ATOM 286 O 1 1 3.451 6.827 4.416 0.00 0.00 0 +ATOM 287 H 1 1 3.239 6.733 3.417 0.00 0.00 0 +ATOM 288 H 1 1 4.344 6.321 4.500 0.00 0.00 0 +END +TITLE Step: 320 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.599 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.520 -6.391 -4.997 0.00 0.00 0 +ATOM 2 H 1 1 -4.741 -5.823 -4.646 0.00 0.00 0 +ATOM 3 H 1 1 -6.424 -5.898 -4.694 0.00 0.00 0 +ATOM 4 O 1 1 -3.180 -4.827 -4.503 0.00 0.00 0 +ATOM 5 H 1 1 -3.081 -4.882 -3.537 0.00 0.00 0 +ATOM 6 H 1 1 -3.187 -3.839 -4.519 0.00 0.00 0 +ATOM 7 O 1 1 -5.322 -5.941 -1.584 0.00 0.00 0 +ATOM 8 H 1 1 -6.381 -5.824 -1.930 0.00 0.00 0 +ATOM 9 H 1 1 -5.577 -6.143 -0.680 0.00 0.00 0 +ATOM 10 O 1 1 -3.034 -5.200 -1.809 0.00 0.00 0 +ATOM 11 H 1 1 -4.002 -5.514 -1.597 0.00 0.00 0 +ATOM 12 H 1 1 -3.077 -4.233 -1.569 0.00 0.00 0 +ATOM 13 O 1 1 -3.375 -2.187 -4.942 0.00 0.00 0 +ATOM 14 H 1 1 -2.589 -1.611 -4.818 0.00 0.00 0 +ATOM 15 H 1 1 -3.386 -2.285 -5.908 0.00 0.00 0 +ATOM 16 O 1 1 -5.877 -1.485 -4.629 0.00 0.00 0 +ATOM 17 H 1 1 -4.882 -1.677 -4.714 0.00 0.00 0 +ATOM 18 H 1 1 -5.970 -1.292 -3.511 0.00 0.00 0 +ATOM 19 O 1 1 -3.308 -2.648 -1.198 0.00 0.00 0 +ATOM 20 H 1 1 -2.542 -2.124 -1.568 0.00 0.00 0 +ATOM 21 H 1 1 -3.418 -2.499 -0.216 0.00 0.00 0 +ATOM 22 O 1 1 -5.648 -1.227 -2.034 0.00 0.00 0 +ATOM 23 H 1 1 -4.789 -1.664 -1.784 0.00 0.00 0 +ATOM 24 H 1 1 -6.369 -1.882 -1.680 0.00 0.00 0 +ATOM 25 O 1 1 -1.273 -6.622 -5.037 0.00 0.00 0 +ATOM 26 H 1 1 -2.101 -6.119 -4.894 0.00 0.00 0 +ATOM 27 H 1 1 -1.350 -6.472 -6.098 0.00 0.00 0 +ATOM 28 O 1 1 0.935 -5.145 -4.582 0.00 0.00 0 +ATOM 29 H 1 1 0.058 -5.690 -4.795 0.00 0.00 0 +ATOM 30 H 1 1 0.950 -5.135 -3.570 0.00 0.00 0 +ATOM 31 O 1 1 -1.045 -6.657 -1.062 0.00 0.00 0 +ATOM 32 H 1 1 -1.756 -6.206 -1.564 0.00 0.00 0 +ATOM 33 H 1 1 -1.455 -6.464 -0.188 0.00 0.00 0 +ATOM 34 O 1 1 1.051 -5.261 -2.014 0.00 0.00 0 +ATOM 35 H 1 1 0.493 -5.934 -1.725 0.00 0.00 0 +ATOM 36 H 1 1 1.879 -5.542 -1.660 0.00 0.00 0 +ATOM 37 O 1 1 1.379 -2.598 -4.831 0.00 0.00 0 +ATOM 38 H 1 1 1.111 -3.529 -4.553 0.00 0.00 0 +ATOM 39 H 1 1 1.333 -2.817 -5.831 0.00 0.00 0 +ATOM 40 O 1 1 -1.057 -1.182 -4.524 0.00 0.00 0 +ATOM 41 H 1 1 -0.230 -1.701 -4.744 0.00 0.00 0 +ATOM 42 H 1 1 -1.040 -1.321 -3.512 0.00 0.00 0 +ATOM 43 O 1 1 1.154 -2.737 -1.316 0.00 0.00 0 +ATOM 44 H 1 1 1.169 -3.652 -1.618 0.00 0.00 0 +ATOM 45 H 1 1 2.094 -2.411 -1.568 0.00 0.00 0 +ATOM 46 O 1 1 -0.815 -1.325 -1.929 0.00 0.00 0 +ATOM 47 H 1 1 0.119 -1.861 -1.697 0.00 0.00 0 +ATOM 48 H 1 1 -0.647 -0.382 -1.587 0.00 0.00 0 +ATOM 49 O 1 1 3.366 -6.389 -5.011 0.00 0.00 0 +ATOM 50 H 1 1 2.566 -5.821 -4.738 0.00 0.00 0 +ATOM 51 H 1 1 3.464 -6.023 -5.923 0.00 0.00 0 +ATOM 52 O 1 1 5.729 -5.394 -4.390 0.00 0.00 0 +ATOM 53 H 1 1 4.819 -5.795 -4.623 0.00 0.00 0 +ATOM 54 H 1 1 5.687 -4.460 -4.719 0.00 0.00 0 +ATOM 55 O 1 1 3.409 -6.338 -1.451 0.00 0.00 0 +ATOM 56 H 1 1 3.391 -7.295 -1.801 0.00 0.00 0 +ATOM 57 H 1 1 3.244 -6.586 -0.517 0.00 0.00 0 +ATOM 58 O 1 1 5.787 -5.389 -1.864 0.00 0.00 0 +ATOM 59 H 1 1 5.715 -5.493 -2.873 0.00 0.00 0 +ATOM 60 H 1 1 4.879 -5.668 -1.572 0.00 0.00 0 +ATOM 61 O 1 1 5.590 -2.921 -5.079 0.00 0.00 0 +ATOM 62 H 1 1 6.381 -2.447 -4.869 0.00 0.00 0 +ATOM 63 H 1 1 4.991 -2.233 -4.934 0.00 0.00 0 +ATOM 64 O 1 1 3.540 -1.257 -4.300 0.00 0.00 0 +ATOM 65 H 1 1 2.811 -1.734 -4.675 0.00 0.00 0 +ATOM 66 H 1 1 3.450 -1.228 -3.283 0.00 0.00 0 +ATOM 67 O 1 1 5.981 -2.832 -1.292 0.00 0.00 0 +ATOM 68 H 1 1 5.910 -3.726 -1.683 0.00 0.00 0 +ATOM 69 H 1 1 6.046 -3.041 -0.336 0.00 0.00 0 +ATOM 70 O 1 1 3.455 -1.484 -1.730 0.00 0.00 0 +ATOM 71 H 1 1 4.426 -1.704 -1.634 0.00 0.00 0 +ATOM 72 H 1 1 3.556 -0.595 -1.314 0.00 0.00 0 +ATOM 73 O 1 1 -5.892 1.369 -5.208 0.00 0.00 0 +ATOM 74 H 1 1 -5.747 0.469 -4.964 0.00 0.00 0 +ATOM 75 H 1 1 -5.778 1.353 -6.239 0.00 0.00 0 +ATOM 76 O 1 1 -3.716 2.835 -4.388 0.00 0.00 0 +ATOM 77 H 1 1 -4.578 2.346 -4.673 0.00 0.00 0 +ATOM 78 H 1 1 -2.966 2.288 -4.751 0.00 0.00 0 +ATOM 79 O 1 1 -5.721 1.492 -1.323 0.00 0.00 0 +ATOM 80 H 1 1 -5.807 0.719 -1.866 0.00 0.00 0 +ATOM 81 H 1 1 -6.582 1.950 -1.461 0.00 0.00 0 +ATOM 82 O 1 1 -3.201 2.642 -1.652 0.00 0.00 0 +ATOM 83 H 1 1 -3.394 2.544 -2.576 0.00 0.00 0 +ATOM 84 H 1 1 -3.904 2.168 -1.157 0.00 0.00 0 +ATOM 85 O 1 1 -3.235 5.358 -4.696 0.00 0.00 0 +ATOM 86 H 1 1 -3.370 4.386 -4.319 0.00 0.00 0 +ATOM 87 H 1 1 -4.203 5.841 -4.592 0.00 0.00 0 +ATOM 88 O 1 1 -5.409 6.667 -4.428 0.00 0.00 0 +ATOM 89 H 1 1 -5.593 7.720 -4.561 0.00 0.00 0 +ATOM 90 H 1 1 -5.322 6.768 -3.376 0.00 0.00 0 +ATOM 91 O 1 1 -3.379 5.279 -1.117 0.00 0.00 0 +ATOM 92 H 1 1 -3.195 4.320 -1.318 0.00 0.00 0 +ATOM 93 H 1 1 -2.409 5.641 -1.233 0.00 0.00 0 +ATOM 94 O 1 1 -5.261 6.910 -1.853 0.00 0.00 0 +ATOM 95 H 1 1 -4.877 7.648 -1.498 0.00 0.00 0 +ATOM 96 H 1 1 -4.634 6.221 -1.635 0.00 0.00 0 +ATOM 97 O 1 1 -1.779 1.354 -5.115 0.00 0.00 0 +ATOM 98 H 1 1 -1.482 0.423 -4.933 0.00 0.00 0 +ATOM 99 H 1 1 -1.623 1.293 -6.019 0.00 0.00 0 +ATOM 100 O 1 1 1.032 2.366 -4.731 0.00 0.00 0 +ATOM 101 H 1 1 0.114 2.200 -4.847 0.00 0.00 0 +ATOM 102 H 1 1 1.116 3.380 -4.823 0.00 0.00 0 +ATOM 103 O 1 1 -0.859 1.283 -1.214 0.00 0.00 0 +ATOM 104 H 1 1 -1.626 1.866 -1.456 0.00 0.00 0 +ATOM 105 H 1 1 -0.097 1.703 -1.648 0.00 0.00 0 +ATOM 106 O 1 1 1.601 2.429 -1.997 0.00 0.00 0 +ATOM 107 H 1 1 1.566 2.234 -2.956 0.00 0.00 0 +ATOM 108 H 1 1 1.445 3.401 -1.899 0.00 0.00 0 +ATOM 109 O 1 1 0.997 4.878 -4.555 0.00 0.00 0 +ATOM 110 H 1 1 0.246 5.428 -4.422 0.00 0.00 0 +ATOM 111 H 1 1 1.751 5.431 -4.288 0.00 0.00 0 +ATOM 112 O 1 1 -0.984 6.583 -4.394 0.00 0.00 0 +ATOM 113 H 1 1 -1.073 7.511 -4.715 0.00 0.00 0 +ATOM 114 H 1 1 -1.944 6.297 -4.573 0.00 0.00 0 +ATOM 115 O 1 1 1.313 4.985 -1.644 0.00 0.00 0 +ATOM 116 H 1 1 0.526 5.586 -1.706 0.00 0.00 0 +ATOM 117 H 1 1 1.347 4.869 -0.596 0.00 0.00 0 +ATOM 118 O 1 1 -0.984 6.459 -1.764 0.00 0.00 0 +ATOM 119 H 1 1 -0.902 7.455 -1.312 0.00 0.00 0 +ATOM 120 H 1 1 -1.024 6.713 -2.720 0.00 0.00 0 +ATOM 121 O 1 1 3.649 1.307 -4.856 0.00 0.00 0 +ATOM 122 H 1 1 3.657 0.338 -4.643 0.00 0.00 0 +ATOM 123 H 1 1 2.665 1.647 -4.650 0.00 0.00 0 +ATOM 124 O 1 1 5.679 2.895 -4.359 0.00 0.00 0 +ATOM 125 H 1 1 6.497 2.402 -4.745 0.00 0.00 0 +ATOM 126 H 1 1 4.960 2.265 -4.649 0.00 0.00 0 +ATOM 127 O 1 1 3.553 1.094 -1.272 0.00 0.00 0 +ATOM 128 H 1 1 2.710 1.715 -1.582 0.00 0.00 0 +ATOM 129 H 1 1 4.214 1.720 -1.638 0.00 0.00 0 +ATOM 130 O 1 1 5.396 2.855 -1.694 0.00 0.00 0 +ATOM 131 H 1 1 5.391 3.030 -2.643 0.00 0.00 0 +ATOM 132 H 1 1 5.528 3.795 -1.394 0.00 0.00 0 +ATOM 133 O 1 1 5.792 5.535 -5.130 0.00 0.00 0 +ATOM 134 H 1 1 6.737 5.817 -5.031 0.00 0.00 0 +ATOM 135 H 1 1 5.885 4.576 -5.042 0.00 0.00 0 +ATOM 136 O 1 1 3.368 6.456 -4.601 0.00 0.00 0 +ATOM 137 H 1 1 3.321 7.469 -4.790 0.00 0.00 0 +ATOM 138 H 1 1 4.255 6.111 -4.763 0.00 0.00 0 +ATOM 139 O 1 1 5.981 5.842 -1.099 0.00 0.00 0 +ATOM 140 H 1 1 6.757 6.353 -1.296 0.00 0.00 0 +ATOM 141 H 1 1 5.292 6.246 -1.724 0.00 0.00 0 +ATOM 142 O 1 1 3.414 6.598 -2.056 0.00 0.00 0 +ATOM 143 H 1 1 2.700 5.922 -1.966 0.00 0.00 0 +ATOM 144 H 1 1 3.554 6.467 -2.981 0.00 0.00 0 +ATOM 145 O 1 1 -5.785 -6.870 0.866 0.00 0.00 0 +ATOM 146 H 1 1 -6.570 -6.356 1.187 0.00 0.00 0 +ATOM 147 H 1 1 -5.945 -7.645 1.369 0.00 0.00 0 +ATOM 148 O 1 1 -3.731 -5.410 1.657 0.00 0.00 0 +ATOM 149 H 1 1 -4.443 -5.976 1.243 0.00 0.00 0 +ATOM 150 H 1 1 -2.951 -6.048 1.616 0.00 0.00 0 +ATOM 151 O 1 1 -5.741 -6.555 5.048 0.00 0.00 0 +ATOM 152 H 1 1 -5.656 -6.419 6.096 0.00 0.00 0 +ATOM 153 H 1 1 -6.612 -6.066 4.980 0.00 0.00 0 +ATOM 154 O 1 1 -3.528 -5.055 4.175 0.00 0.00 0 +ATOM 155 H 1 1 -3.485 -5.187 3.138 0.00 0.00 0 +ATOM 156 H 1 1 -4.446 -5.366 4.345 0.00 0.00 0 +ATOM 157 O 1 1 -3.470 -2.578 1.415 0.00 0.00 0 +ATOM 158 H 1 1 -3.489 -3.552 1.710 0.00 0.00 0 +ATOM 159 H 1 1 -2.599 -2.126 1.689 0.00 0.00 0 +ATOM 160 O 1 1 -5.831 -1.463 1.556 0.00 0.00 0 +ATOM 161 H 1 1 -4.917 -1.824 1.469 0.00 0.00 0 +ATOM 162 H 1 1 -5.669 -0.477 1.400 0.00 0.00 0 +ATOM 163 O 1 1 -3.437 -2.319 5.012 0.00 0.00 0 +ATOM 164 H 1 1 -3.353 -3.259 4.675 0.00 0.00 0 +ATOM 165 H 1 1 -2.593 -1.879 4.659 0.00 0.00 0 +ATOM 166 O 1 1 -5.754 -1.256 4.450 0.00 0.00 0 +ATOM 167 H 1 1 -5.748 -1.533 3.530 0.00 0.00 0 +ATOM 168 H 1 1 -4.771 -1.547 4.674 0.00 0.00 0 +ATOM 169 O 1 1 -1.478 -6.731 1.983 0.00 0.00 0 +ATOM 170 H 1 1 -0.645 -6.212 1.887 0.00 0.00 0 +ATOM 171 H 1 1 -1.167 -7.625 2.000 0.00 0.00 0 +ATOM 172 O 1 1 0.931 -5.520 1.790 0.00 0.00 0 +ATOM 173 H 1 1 1.170 -5.371 2.787 0.00 0.00 0 +ATOM 174 H 1 1 1.791 -5.888 1.385 0.00 0.00 0 +ATOM 175 O 1 1 -1.406 -6.128 5.080 0.00 0.00 0 +ATOM 176 H 1 1 -2.227 -5.693 4.690 0.00 0.00 0 +ATOM 177 H 1 1 -1.348 -6.718 4.273 0.00 0.00 0 +ATOM 178 O 1 1 1.133 -5.331 4.644 0.00 0.00 0 +ATOM 179 H 1 1 0.302 -5.542 5.101 0.00 0.00 0 +ATOM 180 H 1 1 0.973 -4.383 4.873 0.00 0.00 0 +ATOM 181 O 1 1 1.045 -2.957 1.255 0.00 0.00 0 +ATOM 182 H 1 1 1.000 -3.043 0.193 0.00 0.00 0 +ATOM 183 H 1 1 0.980 -3.994 1.528 0.00 0.00 0 +ATOM 184 O 1 1 -1.124 -1.680 1.967 0.00 0.00 0 +ATOM 185 H 1 1 -0.390 -2.183 1.627 0.00 0.00 0 +ATOM 186 H 1 1 -0.987 -0.831 1.581 0.00 0.00 0 +ATOM 187 O 1 1 1.036 -2.781 4.989 0.00 0.00 0 +ATOM 188 H 1 1 0.292 -2.200 4.816 0.00 0.00 0 +ATOM 189 H 1 1 1.852 -2.138 4.914 0.00 0.00 0 +ATOM 190 O 1 1 -1.116 -1.179 4.580 0.00 0.00 0 +ATOM 191 H 1 1 -1.125 -1.294 3.506 0.00 0.00 0 +ATOM 192 H 1 1 -1.301 -0.121 4.679 0.00 0.00 0 +ATOM 193 O 1 1 3.205 -6.554 1.445 0.00 0.00 0 +ATOM 194 H 1 1 4.143 -6.201 1.739 0.00 0.00 0 +ATOM 195 H 1 1 3.399 -7.448 1.664 0.00 0.00 0 +ATOM 196 O 1 1 5.769 -5.590 1.847 0.00 0.00 0 +ATOM 197 H 1 1 5.697 -5.359 2.805 0.00 0.00 0 +ATOM 198 H 1 1 5.616 -4.601 1.593 0.00 0.00 0 +ATOM 199 O 1 1 3.413 -6.236 4.964 0.00 0.00 0 +ATOM 200 H 1 1 2.502 -5.877 4.727 0.00 0.00 0 +ATOM 201 H 1 1 3.249 -7.179 4.802 0.00 0.00 0 +ATOM 202 O 1 1 5.557 -4.994 4.381 0.00 0.00 0 +ATOM 203 H 1 1 4.608 -5.353 4.663 0.00 0.00 0 +ATOM 204 H 1 1 5.397 -4.093 4.585 0.00 0.00 0 +ATOM 205 O 1 1 5.816 -2.966 1.415 0.00 0.00 0 +ATOM 206 H 1 1 6.629 -2.291 1.465 0.00 0.00 0 +ATOM 207 H 1 1 5.057 -2.357 1.501 0.00 0.00 0 +ATOM 208 O 1 1 3.224 -1.475 1.959 0.00 0.00 0 +ATOM 209 H 1 1 2.438 -1.977 1.571 0.00 0.00 0 +ATOM 210 H 1 1 3.135 -1.648 2.912 0.00 0.00 0 +ATOM 211 O 1 1 5.277 -2.198 4.859 0.00 0.00 0 +ATOM 212 H 1 1 5.444 -2.342 5.775 0.00 0.00 0 +ATOM 213 H 1 1 6.165 -1.768 4.649 0.00 0.00 0 +ATOM 214 O 1 1 2.962 -1.187 4.649 0.00 0.00 0 +ATOM 215 H 1 1 3.987 -1.415 4.670 0.00 0.00 0 +ATOM 216 H 1 1 2.925 -0.211 4.857 0.00 0.00 0 +ATOM 217 O 1 1 -5.544 1.248 1.216 0.00 0.00 0 +ATOM 218 H 1 1 -5.661 1.475 0.270 0.00 0.00 0 +ATOM 219 H 1 1 -6.320 1.691 1.554 0.00 0.00 0 +ATOM 220 O 1 1 -3.367 2.351 1.863 0.00 0.00 0 +ATOM 221 H 1 1 -4.231 1.919 1.634 0.00 0.00 0 +ATOM 222 H 1 1 -2.640 1.719 1.748 0.00 0.00 0 +ATOM 223 O 1 1 -5.720 1.340 4.765 0.00 0.00 0 +ATOM 224 H 1 1 -5.902 0.406 4.535 0.00 0.00 0 +ATOM 225 H 1 1 -6.590 1.841 4.659 0.00 0.00 0 +ATOM 226 O 1 1 -3.584 2.852 4.498 0.00 0.00 0 +ATOM 227 H 1 1 -3.597 2.531 3.579 0.00 0.00 0 +ATOM 228 H 1 1 -4.271 2.347 4.822 0.00 0.00 0 +ATOM 229 O 1 1 -3.588 4.945 1.596 0.00 0.00 0 +ATOM 230 H 1 1 -3.432 5.088 0.642 0.00 0.00 0 +ATOM 231 H 1 1 -3.421 3.955 1.689 0.00 0.00 0 +ATOM 232 O 1 1 -5.756 6.404 1.813 0.00 0.00 0 +ATOM 233 H 1 1 -4.946 5.880 1.697 0.00 0.00 0 +ATOM 234 H 1 1 -5.524 6.449 2.805 0.00 0.00 0 +ATOM 235 O 1 1 -3.133 5.207 5.237 0.00 0.00 0 +ATOM 236 H 1 1 -2.924 5.106 6.191 0.00 0.00 0 +ATOM 237 H 1 1 -3.159 4.200 4.944 0.00 0.00 0 +ATOM 238 O 1 1 -5.419 6.540 4.318 0.00 0.00 0 +ATOM 239 H 1 1 -5.341 7.602 4.531 0.00 0.00 0 +ATOM 240 H 1 1 -4.746 6.279 4.933 0.00 0.00 0 +ATOM 241 O 1 1 -1.263 0.781 1.370 0.00 0.00 0 +ATOM 242 H 1 1 -1.134 0.882 0.414 0.00 0.00 0 +ATOM 243 H 1 1 -0.573 1.534 1.571 0.00 0.00 0 +ATOM 244 O 1 1 0.864 2.272 1.690 0.00 0.00 0 +ATOM 245 H 1 1 1.211 2.425 2.667 0.00 0.00 0 +ATOM 246 H 1 1 1.680 1.774 1.526 0.00 0.00 0 +ATOM 247 O 1 1 -0.942 1.648 4.750 0.00 0.00 0 +ATOM 248 H 1 1 -1.593 2.364 4.713 0.00 0.00 0 +ATOM 249 H 1 1 -0.076 2.072 4.419 0.00 0.00 0 +ATOM 250 O 1 1 1.227 2.886 4.184 0.00 0.00 0 +ATOM 251 H 1 1 1.362 3.790 4.586 0.00 0.00 0 +ATOM 252 H 1 1 2.060 2.398 4.470 0.00 0.00 0 +ATOM 253 O 1 1 1.248 4.973 1.016 0.00 0.00 0 +ATOM 254 H 1 1 1.215 4.033 1.297 0.00 0.00 0 +ATOM 255 H 1 1 0.302 5.286 1.373 0.00 0.00 0 +ATOM 256 O 1 1 -1.166 6.009 1.914 0.00 0.00 0 +ATOM 257 H 1 1 -2.116 5.681 1.962 0.00 0.00 0 +ATOM 258 H 1 1 -1.031 6.360 2.836 0.00 0.00 0 +ATOM 259 O 1 1 1.455 5.276 5.232 0.00 0.00 0 +ATOM 260 H 1 1 1.690 5.293 6.153 0.00 0.00 0 +ATOM 261 H 1 1 2.086 5.959 4.953 0.00 0.00 0 +ATOM 262 O 1 1 -1.113 6.458 4.541 0.00 0.00 0 +ATOM 263 H 1 1 -1.976 6.049 4.853 0.00 0.00 0 +ATOM 264 H 1 1 -0.431 5.800 4.876 0.00 0.00 0 +ATOM 265 O 1 1 3.153 1.140 1.495 0.00 0.00 0 +ATOM 266 H 1 1 3.312 1.162 0.503 0.00 0.00 0 +ATOM 267 H 1 1 3.364 0.232 1.629 0.00 0.00 0 +ATOM 268 O 1 1 5.748 2.446 1.872 0.00 0.00 0 +ATOM 269 H 1 1 4.900 2.125 1.597 0.00 0.00 0 +ATOM 270 H 1 1 5.609 3.384 1.621 0.00 0.00 0 +ATOM 271 O 1 1 3.472 1.487 5.115 0.00 0.00 0 +ATOM 272 H 1 1 3.545 1.477 6.072 0.00 0.00 0 +ATOM 273 H 1 1 4.362 1.828 4.866 0.00 0.00 0 +ATOM 274 O 1 1 5.663 2.710 4.431 0.00 0.00 0 +ATOM 275 H 1 1 5.647 2.609 3.366 0.00 0.00 0 +ATOM 276 H 1 1 5.742 3.701 4.560 0.00 0.00 0 +ATOM 277 O 1 1 5.449 5.103 1.344 0.00 0.00 0 +ATOM 278 H 1 1 5.600 5.301 0.375 0.00 0.00 0 +ATOM 279 H 1 1 6.306 5.538 1.577 0.00 0.00 0 +ATOM 280 O 1 1 3.179 6.462 1.795 0.00 0.00 0 +ATOM 281 H 1 1 2.366 6.122 1.356 0.00 0.00 0 +ATOM 282 H 1 1 3.846 5.921 1.563 0.00 0.00 0 +ATOM 283 O 1 1 5.783 5.405 4.834 0.00 0.00 0 +ATOM 284 H 1 1 5.733 5.554 5.799 0.00 0.00 0 +ATOM 285 H 1 1 6.643 5.898 4.689 0.00 0.00 0 +ATOM 286 O 1 1 3.444 6.803 4.408 0.00 0.00 0 +ATOM 287 H 1 1 3.196 6.752 3.372 0.00 0.00 0 +ATOM 288 H 1 1 4.265 6.340 4.494 0.00 0.00 0 +END +TITLE Step: 330 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.569 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.515 -6.395 -4.990 0.00 0.00 0 +ATOM 2 H 1 1 -4.733 -5.900 -4.627 0.00 0.00 0 +ATOM 3 H 1 1 -6.420 -5.945 -4.696 0.00 0.00 0 +ATOM 4 O 1 1 -3.173 -4.827 -4.499 0.00 0.00 0 +ATOM 5 H 1 1 -3.127 -4.836 -3.553 0.00 0.00 0 +ATOM 6 H 1 1 -3.219 -3.838 -4.527 0.00 0.00 0 +ATOM 7 O 1 1 -5.334 -5.944 -1.569 0.00 0.00 0 +ATOM 8 H 1 1 -6.262 -5.831 -1.900 0.00 0.00 0 +ATOM 9 H 1 1 -5.646 -6.124 -0.668 0.00 0.00 0 +ATOM 10 O 1 1 -3.024 -5.198 -1.820 0.00 0.00 0 +ATOM 11 H 1 1 -4.050 -5.480 -1.641 0.00 0.00 0 +ATOM 12 H 1 1 -3.137 -4.241 -1.594 0.00 0.00 0 +ATOM 13 O 1 1 -3.374 -2.191 -4.935 0.00 0.00 0 +ATOM 14 H 1 1 -2.542 -1.626 -4.804 0.00 0.00 0 +ATOM 15 H 1 1 -3.408 -2.258 -5.894 0.00 0.00 0 +ATOM 16 O 1 1 -5.885 -1.454 -4.618 0.00 0.00 0 +ATOM 17 H 1 1 -4.941 -1.659 -4.731 0.00 0.00 0 +ATOM 18 H 1 1 -6.018 -1.282 -3.587 0.00 0.00 0 +ATOM 19 O 1 1 -3.313 -2.632 -1.189 0.00 0.00 0 +ATOM 20 H 1 1 -2.567 -2.135 -1.540 0.00 0.00 0 +ATOM 21 H 1 1 -3.359 -2.534 -0.217 0.00 0.00 0 +ATOM 22 O 1 1 -5.664 -1.205 -2.035 0.00 0.00 0 +ATOM 23 H 1 1 -4.813 -1.689 -1.776 0.00 0.00 0 +ATOM 24 H 1 1 -6.370 -1.899 -1.720 0.00 0.00 0 +ATOM 25 O 1 1 -1.275 -6.633 -5.025 0.00 0.00 0 +ATOM 26 H 1 1 -2.108 -6.167 -4.869 0.00 0.00 0 +ATOM 27 H 1 1 -1.314 -6.445 -6.082 0.00 0.00 0 +ATOM 28 O 1 1 0.924 -5.126 -4.556 0.00 0.00 0 +ATOM 29 H 1 1 0.110 -5.693 -4.764 0.00 0.00 0 +ATOM 30 H 1 1 0.904 -5.229 -3.590 0.00 0.00 0 +ATOM 31 O 1 1 -1.057 -6.667 -1.046 0.00 0.00 0 +ATOM 32 H 1 1 -1.716 -6.129 -1.546 0.00 0.00 0 +ATOM 33 H 1 1 -1.388 -6.481 -0.228 0.00 0.00 0 +ATOM 34 O 1 1 1.059 -5.252 -2.012 0.00 0.00 0 +ATOM 35 H 1 1 0.389 -5.934 -1.742 0.00 0.00 0 +ATOM 36 H 1 1 1.852 -5.505 -1.635 0.00 0.00 0 +ATOM 37 O 1 1 1.356 -2.621 -4.839 0.00 0.00 0 +ATOM 38 H 1 1 1.111 -3.579 -4.584 0.00 0.00 0 +ATOM 39 H 1 1 1.305 -2.824 -5.785 0.00 0.00 0 +ATOM 40 O 1 1 -1.050 -1.173 -4.496 0.00 0.00 0 +ATOM 41 H 1 1 -0.268 -1.676 -4.732 0.00 0.00 0 +ATOM 42 H 1 1 -1.037 -1.378 -3.496 0.00 0.00 0 +ATOM 43 O 1 1 1.169 -2.722 -1.319 0.00 0.00 0 +ATOM 44 H 1 1 1.153 -3.667 -1.689 0.00 0.00 0 +ATOM 45 H 1 1 2.055 -2.358 -1.608 0.00 0.00 0 +ATOM 46 O 1 1 -0.806 -1.326 -1.923 0.00 0.00 0 +ATOM 47 H 1 1 -0.045 -1.926 -1.683 0.00 0.00 0 +ATOM 48 H 1 1 -0.693 -0.449 -1.593 0.00 0.00 0 +ATOM 49 O 1 1 3.372 -6.372 -4.993 0.00 0.00 0 +ATOM 50 H 1 1 2.629 -5.810 -4.764 0.00 0.00 0 +ATOM 51 H 1 1 3.477 -6.037 -5.922 0.00 0.00 0 +ATOM 52 O 1 1 5.741 -5.414 -4.374 0.00 0.00 0 +ATOM 53 H 1 1 4.900 -5.734 -4.566 0.00 0.00 0 +ATOM 54 H 1 1 5.693 -4.435 -4.606 0.00 0.00 0 +ATOM 55 O 1 1 3.430 -6.361 -1.432 0.00 0.00 0 +ATOM 56 H 1 1 3.438 -7.246 -1.762 0.00 0.00 0 +ATOM 57 H 1 1 3.273 -6.555 -0.532 0.00 0.00 0 +ATOM 58 O 1 1 5.790 -5.391 -1.864 0.00 0.00 0 +ATOM 59 H 1 1 5.727 -5.504 -2.934 0.00 0.00 0 +ATOM 60 H 1 1 4.851 -5.695 -1.666 0.00 0.00 0 +ATOM 61 O 1 1 5.584 -2.911 -5.084 0.00 0.00 0 +ATOM 62 H 1 1 6.445 -2.391 -4.840 0.00 0.00 0 +ATOM 63 H 1 1 4.984 -2.178 -4.950 0.00 0.00 0 +ATOM 64 O 1 1 3.552 -1.254 -4.272 0.00 0.00 0 +ATOM 65 H 1 1 2.764 -1.645 -4.672 0.00 0.00 0 +ATOM 66 H 1 1 3.389 -1.237 -3.243 0.00 0.00 0 +ATOM 67 O 1 1 6.002 -2.831 -1.301 0.00 0.00 0 +ATOM 68 H 1 1 5.912 -3.842 -1.590 0.00 0.00 0 +ATOM 69 H 1 1 5.959 -2.976 -0.309 0.00 0.00 0 +ATOM 70 O 1 1 3.461 -1.498 -1.736 0.00 0.00 0 +ATOM 71 H 1 1 4.323 -1.690 -1.672 0.00 0.00 0 +ATOM 72 H 1 1 3.597 -0.548 -1.369 0.00 0.00 0 +ATOM 73 O 1 1 -5.879 1.357 -5.190 0.00 0.00 0 +ATOM 74 H 1 1 -5.747 0.403 -4.969 0.00 0.00 0 +ATOM 75 H 1 1 -5.811 1.275 -6.231 0.00 0.00 0 +ATOM 76 O 1 1 -3.725 2.844 -4.351 0.00 0.00 0 +ATOM 77 H 1 1 -4.515 2.441 -4.689 0.00 0.00 0 +ATOM 78 H 1 1 -2.987 2.341 -4.761 0.00 0.00 0 +ATOM 79 O 1 1 -5.732 1.495 -1.311 0.00 0.00 0 +ATOM 80 H 1 1 -5.812 0.730 -1.902 0.00 0.00 0 +ATOM 81 H 1 1 -6.600 1.934 -1.481 0.00 0.00 0 +ATOM 82 O 1 1 -3.192 2.660 -1.642 0.00 0.00 0 +ATOM 83 H 1 1 -3.402 2.527 -2.546 0.00 0.00 0 +ATOM 84 H 1 1 -3.897 2.192 -1.216 0.00 0.00 0 +ATOM 85 O 1 1 -3.231 5.349 -4.662 0.00 0.00 0 +ATOM 86 H 1 1 -3.304 4.412 -4.358 0.00 0.00 0 +ATOM 87 H 1 1 -4.143 5.913 -4.594 0.00 0.00 0 +ATOM 88 O 1 1 -5.391 6.652 -4.427 0.00 0.00 0 +ATOM 89 H 1 1 -5.563 7.705 -4.659 0.00 0.00 0 +ATOM 90 H 1 1 -5.291 6.786 -3.397 0.00 0.00 0 +ATOM 91 O 1 1 -3.372 5.281 -1.098 0.00 0.00 0 +ATOM 92 H 1 1 -3.187 4.296 -1.272 0.00 0.00 0 +ATOM 93 H 1 1 -2.415 5.711 -1.254 0.00 0.00 0 +ATOM 94 O 1 1 -5.244 6.906 -1.859 0.00 0.00 0 +ATOM 95 H 1 1 -4.930 7.748 -1.545 0.00 0.00 0 +ATOM 96 H 1 1 -4.579 6.223 -1.607 0.00 0.00 0 +ATOM 97 O 1 1 -1.776 1.356 -5.106 0.00 0.00 0 +ATOM 98 H 1 1 -1.517 0.360 -4.942 0.00 0.00 0 +ATOM 99 H 1 1 -1.682 1.338 -6.089 0.00 0.00 0 +ATOM 100 O 1 1 1.043 2.380 -4.697 0.00 0.00 0 +ATOM 101 H 1 1 0.074 2.254 -4.905 0.00 0.00 0 +ATOM 102 H 1 1 1.061 3.365 -4.811 0.00 0.00 0 +ATOM 103 O 1 1 -0.843 1.257 -1.230 0.00 0.00 0 +ATOM 104 H 1 1 -1.586 1.808 -1.430 0.00 0.00 0 +ATOM 105 H 1 1 -0.082 1.659 -1.714 0.00 0.00 0 +ATOM 106 O 1 1 1.615 2.396 -1.996 0.00 0.00 0 +ATOM 107 H 1 1 1.584 2.254 -2.966 0.00 0.00 0 +ATOM 108 H 1 1 1.496 3.385 -1.876 0.00 0.00 0 +ATOM 109 O 1 1 1.005 4.868 -4.539 0.00 0.00 0 +ATOM 110 H 1 1 0.205 5.435 -4.380 0.00 0.00 0 +ATOM 111 H 1 1 1.716 5.410 -4.278 0.00 0.00 0 +ATOM 112 O 1 1 -0.992 6.582 -4.377 0.00 0.00 0 +ATOM 113 H 1 1 -1.090 7.565 -4.679 0.00 0.00 0 +ATOM 114 H 1 1 -1.953 6.235 -4.511 0.00 0.00 0 +ATOM 115 O 1 1 1.325 4.989 -1.630 0.00 0.00 0 +ATOM 116 H 1 1 0.547 5.573 -1.699 0.00 0.00 0 +ATOM 117 H 1 1 1.300 4.929 -0.644 0.00 0.00 0 +ATOM 118 O 1 1 -0.977 6.457 -1.751 0.00 0.00 0 +ATOM 119 H 1 1 -0.925 7.436 -1.359 0.00 0.00 0 +ATOM 120 H 1 1 -0.954 6.631 -2.779 0.00 0.00 0 +ATOM 121 O 1 1 3.651 1.321 -4.843 0.00 0.00 0 +ATOM 122 H 1 1 3.562 0.300 -4.615 0.00 0.00 0 +ATOM 123 H 1 1 2.797 1.611 -4.709 0.00 0.00 0 +ATOM 124 O 1 1 5.674 2.912 -4.345 0.00 0.00 0 +ATOM 125 H 1 1 6.436 2.302 -4.715 0.00 0.00 0 +ATOM 126 H 1 1 4.911 2.355 -4.651 0.00 0.00 0 +ATOM 127 O 1 1 3.532 1.087 -1.271 0.00 0.00 0 +ATOM 128 H 1 1 2.687 1.548 -1.547 0.00 0.00 0 +ATOM 129 H 1 1 4.266 1.793 -1.651 0.00 0.00 0 +ATOM 130 O 1 1 5.386 2.873 -1.692 0.00 0.00 0 +ATOM 131 H 1 1 5.425 2.982 -2.687 0.00 0.00 0 +ATOM 132 H 1 1 5.509 3.775 -1.369 0.00 0.00 0 +ATOM 133 O 1 1 5.764 5.533 -5.121 0.00 0.00 0 +ATOM 134 H 1 1 6.742 5.851 -4.986 0.00 0.00 0 +ATOM 135 H 1 1 5.924 4.545 -5.062 0.00 0.00 0 +ATOM 136 O 1 1 3.362 6.467 -4.583 0.00 0.00 0 +ATOM 137 H 1 1 3.330 7.398 -4.775 0.00 0.00 0 +ATOM 138 H 1 1 4.262 6.176 -4.741 0.00 0.00 0 +ATOM 139 O 1 1 5.980 5.820 -1.105 0.00 0.00 0 +ATOM 140 H 1 1 6.790 6.386 -1.282 0.00 0.00 0 +ATOM 141 H 1 1 5.288 6.239 -1.684 0.00 0.00 0 +ATOM 142 O 1 1 3.404 6.585 -2.069 0.00 0.00 0 +ATOM 143 H 1 1 2.740 5.894 -1.928 0.00 0.00 0 +ATOM 144 H 1 1 3.540 6.428 -3.069 0.00 0.00 0 +ATOM 145 O 1 1 -5.763 -6.859 0.862 0.00 0.00 0 +ATOM 146 H 1 1 -6.593 -6.322 1.218 0.00 0.00 0 +ATOM 147 H 1 1 -5.922 -7.735 1.346 0.00 0.00 0 +ATOM 148 O 1 1 -3.735 -5.423 1.645 0.00 0.00 0 +ATOM 149 H 1 1 -4.416 -5.973 1.183 0.00 0.00 0 +ATOM 150 H 1 1 -2.977 -6.105 1.517 0.00 0.00 0 +ATOM 151 O 1 1 -5.734 -6.540 5.014 0.00 0.00 0 +ATOM 152 H 1 1 -5.693 -6.347 6.046 0.00 0.00 0 +ATOM 153 H 1 1 -6.633 -6.033 4.912 0.00 0.00 0 +ATOM 154 O 1 1 -3.526 -5.061 4.171 0.00 0.00 0 +ATOM 155 H 1 1 -3.475 -5.255 3.178 0.00 0.00 0 +ATOM 156 H 1 1 -4.423 -5.418 4.300 0.00 0.00 0 +ATOM 157 O 1 1 -3.481 -2.572 1.411 0.00 0.00 0 +ATOM 158 H 1 1 -3.382 -3.594 1.728 0.00 0.00 0 +ATOM 159 H 1 1 -2.670 -2.150 1.724 0.00 0.00 0 +ATOM 160 O 1 1 -5.846 -1.456 1.555 0.00 0.00 0 +ATOM 161 H 1 1 -4.902 -1.838 1.436 0.00 0.00 0 +ATOM 162 H 1 1 -5.693 -0.540 1.327 0.00 0.00 0 +ATOM 163 O 1 1 -3.415 -2.317 5.010 0.00 0.00 0 +ATOM 164 H 1 1 -3.399 -3.255 4.618 0.00 0.00 0 +ATOM 165 H 1 1 -2.600 -1.867 4.662 0.00 0.00 0 +ATOM 166 O 1 1 -5.761 -1.274 4.449 0.00 0.00 0 +ATOM 167 H 1 1 -5.713 -1.514 3.539 0.00 0.00 0 +ATOM 168 H 1 1 -4.740 -1.570 4.647 0.00 0.00 0 +ATOM 169 O 1 1 -1.459 -6.715 1.970 0.00 0.00 0 +ATOM 170 H 1 1 -0.626 -6.175 1.870 0.00 0.00 0 +ATOM 171 H 1 1 -1.159 -7.657 2.054 0.00 0.00 0 +ATOM 172 O 1 1 0.918 -5.529 1.794 0.00 0.00 0 +ATOM 173 H 1 1 1.152 -5.454 2.773 0.00 0.00 0 +ATOM 174 H 1 1 1.803 -5.893 1.440 0.00 0.00 0 +ATOM 175 O 1 1 -1.402 -6.132 5.071 0.00 0.00 0 +ATOM 176 H 1 1 -2.285 -5.703 4.659 0.00 0.00 0 +ATOM 177 H 1 1 -1.314 -6.631 4.234 0.00 0.00 0 +ATOM 178 O 1 1 1.136 -5.344 4.633 0.00 0.00 0 +ATOM 179 H 1 1 0.253 -5.546 5.043 0.00 0.00 0 +ATOM 180 H 1 1 0.955 -4.373 4.809 0.00 0.00 0 +ATOM 181 O 1 1 1.041 -2.944 1.262 0.00 0.00 0 +ATOM 182 H 1 1 0.997 -3.045 0.254 0.00 0.00 0 +ATOM 183 H 1 1 1.041 -3.974 1.438 0.00 0.00 0 +ATOM 184 O 1 1 -1.131 -1.679 1.960 0.00 0.00 0 +ATOM 185 H 1 1 -0.480 -2.240 1.563 0.00 0.00 0 +ATOM 186 H 1 1 -0.960 -0.803 1.583 0.00 0.00 0 +ATOM 187 O 1 1 1.040 -2.775 4.982 0.00 0.00 0 +ATOM 188 H 1 1 0.205 -2.179 4.762 0.00 0.00 0 +ATOM 189 H 1 1 1.859 -2.203 4.836 0.00 0.00 0 +ATOM 190 O 1 1 -1.135 -1.191 4.577 0.00 0.00 0 +ATOM 191 H 1 1 -1.147 -1.297 3.527 0.00 0.00 0 +ATOM 192 H 1 1 -1.320 -0.248 4.625 0.00 0.00 0 +ATOM 193 O 1 1 3.206 -6.555 1.442 0.00 0.00 0 +ATOM 194 H 1 1 4.115 -6.252 1.825 0.00 0.00 0 +ATOM 195 H 1 1 3.335 -7.501 1.724 0.00 0.00 0 +ATOM 196 O 1 1 5.773 -5.585 1.845 0.00 0.00 0 +ATOM 197 H 1 1 5.728 -5.303 2.798 0.00 0.00 0 +ATOM 198 H 1 1 5.700 -4.627 1.629 0.00 0.00 0 +ATOM 199 O 1 1 3.404 -6.249 4.949 0.00 0.00 0 +ATOM 200 H 1 1 2.536 -5.838 4.652 0.00 0.00 0 +ATOM 201 H 1 1 3.289 -7.183 4.749 0.00 0.00 0 +ATOM 202 O 1 1 5.566 -4.989 4.377 0.00 0.00 0 +ATOM 203 H 1 1 4.666 -5.343 4.625 0.00 0.00 0 +ATOM 204 H 1 1 5.382 -4.055 4.651 0.00 0.00 0 +ATOM 205 O 1 1 5.821 -2.957 1.425 0.00 0.00 0 +ATOM 206 H 1 1 6.535 -2.309 1.495 0.00 0.00 0 +ATOM 207 H 1 1 5.133 -2.292 1.471 0.00 0.00 0 +ATOM 208 O 1 1 3.221 -1.446 1.960 0.00 0.00 0 +ATOM 209 H 1 1 2.507 -2.008 1.549 0.00 0.00 0 +ATOM 210 H 1 1 3.061 -1.608 2.963 0.00 0.00 0 +ATOM 211 O 1 1 5.271 -2.201 4.826 0.00 0.00 0 +ATOM 212 H 1 1 5.416 -2.339 5.737 0.00 0.00 0 +ATOM 213 H 1 1 6.154 -1.800 4.598 0.00 0.00 0 +ATOM 214 O 1 1 2.966 -1.181 4.640 0.00 0.00 0 +ATOM 215 H 1 1 3.976 -1.400 4.684 0.00 0.00 0 +ATOM 216 H 1 1 2.899 -0.212 4.826 0.00 0.00 0 +ATOM 217 O 1 1 -5.550 1.248 1.224 0.00 0.00 0 +ATOM 218 H 1 1 -5.628 1.465 0.237 0.00 0.00 0 +ATOM 219 H 1 1 -6.338 1.679 1.604 0.00 0.00 0 +ATOM 220 O 1 1 -3.361 2.361 1.857 0.00 0.00 0 +ATOM 221 H 1 1 -4.171 1.882 1.612 0.00 0.00 0 +ATOM 222 H 1 1 -2.663 1.723 1.691 0.00 0.00 0 +ATOM 223 O 1 1 -5.721 1.335 4.746 0.00 0.00 0 +ATOM 224 H 1 1 -5.924 0.393 4.538 0.00 0.00 0 +ATOM 225 H 1 1 -6.534 1.788 4.626 0.00 0.00 0 +ATOM 226 O 1 1 -3.591 2.872 4.494 0.00 0.00 0 +ATOM 227 H 1 1 -3.608 2.451 3.562 0.00 0.00 0 +ATOM 228 H 1 1 -4.302 2.279 4.786 0.00 0.00 0 +ATOM 229 O 1 1 -3.591 4.941 1.604 0.00 0.00 0 +ATOM 230 H 1 1 -3.363 5.074 0.636 0.00 0.00 0 +ATOM 231 H 1 1 -3.415 3.913 1.694 0.00 0.00 0 +ATOM 232 O 1 1 -5.773 6.383 1.832 0.00 0.00 0 +ATOM 233 H 1 1 -4.887 5.896 1.684 0.00 0.00 0 +ATOM 234 H 1 1 -5.495 6.379 2.771 0.00 0.00 0 +ATOM 235 O 1 1 -3.127 5.213 5.219 0.00 0.00 0 +ATOM 236 H 1 1 -2.902 5.050 6.138 0.00 0.00 0 +ATOM 237 H 1 1 -3.199 4.152 4.869 0.00 0.00 0 +ATOM 238 O 1 1 -5.412 6.536 4.311 0.00 0.00 0 +ATOM 239 H 1 1 -5.406 7.478 4.613 0.00 0.00 0 +ATOM 240 H 1 1 -4.737 6.286 4.912 0.00 0.00 0 +ATOM 241 O 1 1 -1.258 0.792 1.366 0.00 0.00 0 +ATOM 242 H 1 1 -1.224 0.877 0.447 0.00 0.00 0 +ATOM 243 H 1 1 -0.617 1.406 1.634 0.00 0.00 0 +ATOM 244 O 1 1 0.860 2.286 1.676 0.00 0.00 0 +ATOM 245 H 1 1 1.169 2.370 2.636 0.00 0.00 0 +ATOM 246 H 1 1 1.637 1.759 1.539 0.00 0.00 0 +ATOM 247 O 1 1 -0.967 1.657 4.724 0.00 0.00 0 +ATOM 248 H 1 1 -1.542 2.377 4.677 0.00 0.00 0 +ATOM 249 H 1 1 -0.135 2.183 4.506 0.00 0.00 0 +ATOM 250 O 1 1 1.202 2.877 4.179 0.00 0.00 0 +ATOM 251 H 1 1 1.356 3.796 4.579 0.00 0.00 0 +ATOM 252 H 1 1 2.034 2.498 4.467 0.00 0.00 0 +ATOM 253 O 1 1 1.237 4.976 1.022 0.00 0.00 0 +ATOM 254 H 1 1 1.190 4.059 1.313 0.00 0.00 0 +ATOM 255 H 1 1 0.355 5.197 1.314 0.00 0.00 0 +ATOM 256 O 1 1 -1.171 6.015 1.909 0.00 0.00 0 +ATOM 257 H 1 1 -2.070 5.676 1.982 0.00 0.00 0 +ATOM 258 H 1 1 -1.019 6.386 2.878 0.00 0.00 0 +ATOM 259 O 1 1 1.452 5.282 5.230 0.00 0.00 0 +ATOM 260 H 1 1 1.733 5.216 6.090 0.00 0.00 0 +ATOM 261 H 1 1 2.114 6.033 4.856 0.00 0.00 0 +ATOM 262 O 1 1 -1.108 6.463 4.537 0.00 0.00 0 +ATOM 263 H 1 1 -2.036 6.086 4.829 0.00 0.00 0 +ATOM 264 H 1 1 -0.403 5.832 4.805 0.00 0.00 0 +ATOM 265 O 1 1 3.149 1.159 1.487 0.00 0.00 0 +ATOM 266 H 1 1 3.301 1.177 0.502 0.00 0.00 0 +ATOM 267 H 1 1 3.392 0.173 1.635 0.00 0.00 0 +ATOM 268 O 1 1 5.759 2.429 1.899 0.00 0.00 0 +ATOM 269 H 1 1 4.927 2.059 1.613 0.00 0.00 0 +ATOM 270 H 1 1 5.619 3.364 1.523 0.00 0.00 0 +ATOM 271 O 1 1 3.469 1.460 5.078 0.00 0.00 0 +ATOM 272 H 1 1 3.554 1.438 6.082 0.00 0.00 0 +ATOM 273 H 1 1 4.339 1.880 4.918 0.00 0.00 0 +ATOM 274 O 1 1 5.685 2.721 4.431 0.00 0.00 0 +ATOM 275 H 1 1 5.598 2.711 3.402 0.00 0.00 0 +ATOM 276 H 1 1 5.786 3.681 4.500 0.00 0.00 0 +ATOM 277 O 1 1 5.477 5.100 1.315 0.00 0.00 0 +ATOM 278 H 1 1 5.551 5.344 0.347 0.00 0.00 0 +ATOM 279 H 1 1 6.331 5.536 1.625 0.00 0.00 0 +ATOM 280 O 1 1 3.164 6.469 1.773 0.00 0.00 0 +ATOM 281 H 1 1 2.455 6.100 1.312 0.00 0.00 0 +ATOM 282 H 1 1 3.946 5.889 1.573 0.00 0.00 0 +ATOM 283 O 1 1 5.768 5.420 4.814 0.00 0.00 0 +ATOM 284 H 1 1 5.739 5.579 5.817 0.00 0.00 0 +ATOM 285 H 1 1 6.569 5.914 4.612 0.00 0.00 0 +ATOM 286 O 1 1 3.428 6.785 4.391 0.00 0.00 0 +ATOM 287 H 1 1 3.225 6.749 3.428 0.00 0.00 0 +ATOM 288 H 1 1 4.250 6.314 4.461 0.00 0.00 0 +END +TITLE Step: 340 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.542 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.513 -6.401 -4.984 0.00 0.00 0 +ATOM 2 H 1 1 -4.770 -5.951 -4.623 0.00 0.00 0 +ATOM 3 H 1 1 -6.348 -6.005 -4.703 0.00 0.00 0 +ATOM 4 O 1 1 -3.168 -4.825 -4.496 0.00 0.00 0 +ATOM 5 H 1 1 -3.157 -4.830 -3.503 0.00 0.00 0 +ATOM 6 H 1 1 -3.253 -3.855 -4.579 0.00 0.00 0 +ATOM 7 O 1 1 -5.344 -5.950 -1.554 0.00 0.00 0 +ATOM 8 H 1 1 -6.176 -5.818 -1.855 0.00 0.00 0 +ATOM 9 H 1 1 -5.702 -6.140 -0.618 0.00 0.00 0 +ATOM 10 O 1 1 -3.015 -5.194 -1.833 0.00 0.00 0 +ATOM 11 H 1 1 -4.051 -5.457 -1.711 0.00 0.00 0 +ATOM 12 H 1 1 -3.202 -4.253 -1.609 0.00 0.00 0 +ATOM 13 O 1 1 -3.371 -2.196 -4.922 0.00 0.00 0 +ATOM 14 H 1 1 -2.514 -1.681 -4.818 0.00 0.00 0 +ATOM 15 H 1 1 -3.414 -2.233 -5.947 0.00 0.00 0 +ATOM 16 O 1 1 -5.898 -1.418 -4.602 0.00 0.00 0 +ATOM 17 H 1 1 -4.969 -1.667 -4.718 0.00 0.00 0 +ATOM 18 H 1 1 -5.985 -1.298 -3.721 0.00 0.00 0 +ATOM 19 O 1 1 -3.317 -2.618 -1.187 0.00 0.00 0 +ATOM 20 H 1 1 -2.559 -2.125 -1.484 0.00 0.00 0 +ATOM 21 H 1 1 -3.280 -2.549 -0.209 0.00 0.00 0 +ATOM 22 O 1 1 -5.679 -1.189 -2.036 0.00 0.00 0 +ATOM 23 H 1 1 -4.909 -1.690 -1.778 0.00 0.00 0 +ATOM 24 H 1 1 -6.342 -1.870 -1.769 0.00 0.00 0 +ATOM 25 O 1 1 -1.273 -6.643 -5.021 0.00 0.00 0 +ATOM 26 H 1 1 -2.130 -6.174 -4.835 0.00 0.00 0 +ATOM 27 H 1 1 -1.270 -6.452 -6.007 0.00 0.00 0 +ATOM 28 O 1 1 0.910 -5.108 -4.531 0.00 0.00 0 +ATOM 29 H 1 1 0.192 -5.680 -4.717 0.00 0.00 0 +ATOM 30 H 1 1 0.869 -5.326 -3.577 0.00 0.00 0 +ATOM 31 O 1 1 -1.064 -6.681 -1.041 0.00 0.00 0 +ATOM 32 H 1 1 -1.703 -6.043 -1.530 0.00 0.00 0 +ATOM 33 H 1 1 -1.371 -6.476 -0.141 0.00 0.00 0 +ATOM 34 O 1 1 1.056 -5.239 -2.010 0.00 0.00 0 +ATOM 35 H 1 1 0.315 -5.939 -1.723 0.00 0.00 0 +ATOM 36 H 1 1 1.952 -5.546 -1.571 0.00 0.00 0 +ATOM 37 O 1 1 1.334 -2.647 -4.847 0.00 0.00 0 +ATOM 38 H 1 1 1.147 -3.598 -4.633 0.00 0.00 0 +ATOM 39 H 1 1 1.281 -2.804 -5.782 0.00 0.00 0 +ATOM 40 O 1 1 -1.047 -1.167 -4.469 0.00 0.00 0 +ATOM 41 H 1 1 -0.264 -1.646 -4.715 0.00 0.00 0 +ATOM 42 H 1 1 -1.006 -1.390 -3.514 0.00 0.00 0 +ATOM 43 O 1 1 1.184 -2.711 -1.325 0.00 0.00 0 +ATOM 44 H 1 1 1.138 -3.653 -1.766 0.00 0.00 0 +ATOM 45 H 1 1 2.007 -2.303 -1.632 0.00 0.00 0 +ATOM 46 O 1 1 -0.805 -1.332 -1.922 0.00 0.00 0 +ATOM 47 H 1 1 -0.166 -1.952 -1.624 0.00 0.00 0 +ATOM 48 H 1 1 -0.681 -0.439 -1.564 0.00 0.00 0 +ATOM 49 O 1 1 3.381 -6.351 -4.976 0.00 0.00 0 +ATOM 50 H 1 1 2.633 -5.800 -4.794 0.00 0.00 0 +ATOM 51 H 1 1 3.469 -6.113 -5.920 0.00 0.00 0 +ATOM 52 O 1 1 5.765 -5.430 -4.355 0.00 0.00 0 +ATOM 53 H 1 1 4.842 -5.731 -4.563 0.00 0.00 0 +ATOM 54 H 1 1 5.670 -4.413 -4.518 0.00 0.00 0 +ATOM 55 O 1 1 3.452 -6.380 -1.416 0.00 0.00 0 +ATOM 56 H 1 1 3.476 -7.281 -1.741 0.00 0.00 0 +ATOM 57 H 1 1 3.305 -6.541 -0.464 0.00 0.00 0 +ATOM 58 O 1 1 5.789 -5.393 -1.873 0.00 0.00 0 +ATOM 59 H 1 1 5.755 -5.502 -2.903 0.00 0.00 0 +ATOM 60 H 1 1 4.845 -5.722 -1.748 0.00 0.00 0 +ATOM 61 O 1 1 5.585 -2.900 -5.091 0.00 0.00 0 +ATOM 62 H 1 1 6.472 -2.365 -4.845 0.00 0.00 0 +ATOM 63 H 1 1 4.915 -2.103 -4.925 0.00 0.00 0 +ATOM 64 O 1 1 3.568 -1.244 -4.245 0.00 0.00 0 +ATOM 65 H 1 1 2.665 -1.608 -4.624 0.00 0.00 0 +ATOM 66 H 1 1 3.326 -1.303 -3.280 0.00 0.00 0 +ATOM 67 O 1 1 6.022 -2.837 -1.310 0.00 0.00 0 +ATOM 68 H 1 1 5.931 -3.862 -1.474 0.00 0.00 0 +ATOM 69 H 1 1 5.879 -2.904 -0.332 0.00 0.00 0 +ATOM 70 O 1 1 3.457 -1.504 -1.739 0.00 0.00 0 +ATOM 71 H 1 1 4.422 -1.762 -1.692 0.00 0.00 0 +ATOM 72 H 1 1 3.591 -0.538 -1.447 0.00 0.00 0 +ATOM 73 O 1 1 -5.866 1.342 -5.178 0.00 0.00 0 +ATOM 74 H 1 1 -5.764 0.366 -4.991 0.00 0.00 0 +ATOM 75 H 1 1 -5.840 1.218 -6.132 0.00 0.00 0 +ATOM 76 O 1 1 -3.733 2.856 -4.310 0.00 0.00 0 +ATOM 77 H 1 1 -4.491 2.483 -4.727 0.00 0.00 0 +ATOM 78 H 1 1 -2.996 2.361 -4.770 0.00 0.00 0 +ATOM 79 O 1 1 -5.745 1.500 -1.302 0.00 0.00 0 +ATOM 80 H 1 1 -5.815 0.721 -1.916 0.00 0.00 0 +ATOM 81 H 1 1 -6.597 1.905 -1.494 0.00 0.00 0 +ATOM 82 O 1 1 -3.177 2.679 -1.627 0.00 0.00 0 +ATOM 83 H 1 1 -3.445 2.511 -2.601 0.00 0.00 0 +ATOM 84 H 1 1 -3.950 2.203 -1.279 0.00 0.00 0 +ATOM 85 O 1 1 -3.224 5.347 -4.631 0.00 0.00 0 +ATOM 86 H 1 1 -3.319 4.435 -4.395 0.00 0.00 0 +ATOM 87 H 1 1 -4.031 5.893 -4.591 0.00 0.00 0 +ATOM 88 O 1 1 -5.375 6.648 -4.424 0.00 0.00 0 +ATOM 89 H 1 1 -5.491 7.566 -4.737 0.00 0.00 0 +ATOM 90 H 1 1 -5.289 6.786 -3.474 0.00 0.00 0 +ATOM 91 O 1 1 -3.358 5.284 -1.076 0.00 0.00 0 +ATOM 92 H 1 1 -3.191 4.325 -1.237 0.00 0.00 0 +ATOM 93 H 1 1 -2.522 5.722 -1.286 0.00 0.00 0 +ATOM 94 O 1 1 -5.233 6.901 -1.868 0.00 0.00 0 +ATOM 95 H 1 1 -4.956 7.869 -1.559 0.00 0.00 0 +ATOM 96 H 1 1 -4.483 6.220 -1.542 0.00 0.00 0 +ATOM 97 O 1 1 -1.773 1.352 -5.103 0.00 0.00 0 +ATOM 98 H 1 1 -1.556 0.392 -4.946 0.00 0.00 0 +ATOM 99 H 1 1 -1.719 1.388 -6.125 0.00 0.00 0 +ATOM 100 O 1 1 1.051 2.387 -4.662 0.00 0.00 0 +ATOM 101 H 1 1 0.100 2.303 -4.933 0.00 0.00 0 +ATOM 102 H 1 1 1.009 3.383 -4.770 0.00 0.00 0 +ATOM 103 O 1 1 -0.824 1.228 -1.244 0.00 0.00 0 +ATOM 104 H 1 1 -1.589 1.800 -1.431 0.00 0.00 0 +ATOM 105 H 1 1 -0.092 1.619 -1.743 0.00 0.00 0 +ATOM 106 O 1 1 1.626 2.365 -1.998 0.00 0.00 0 +ATOM 107 H 1 1 1.570 2.323 -2.970 0.00 0.00 0 +ATOM 108 H 1 1 1.551 3.359 -1.883 0.00 0.00 0 +ATOM 109 O 1 1 1.007 4.859 -4.529 0.00 0.00 0 +ATOM 110 H 1 1 0.168 5.472 -4.358 0.00 0.00 0 +ATOM 111 H 1 1 1.731 5.456 -4.255 0.00 0.00 0 +ATOM 112 O 1 1 -1.002 6.585 -4.358 0.00 0.00 0 +ATOM 113 H 1 1 -1.111 7.580 -4.646 0.00 0.00 0 +ATOM 114 H 1 1 -1.905 6.183 -4.461 0.00 0.00 0 +ATOM 115 O 1 1 1.337 4.991 -1.612 0.00 0.00 0 +ATOM 116 H 1 1 0.544 5.552 -1.697 0.00 0.00 0 +ATOM 117 H 1 1 1.254 4.988 -0.677 0.00 0.00 0 +ATOM 118 O 1 1 -0.970 6.460 -1.742 0.00 0.00 0 +ATOM 119 H 1 1 -0.954 7.335 -1.463 0.00 0.00 0 +ATOM 120 H 1 1 -0.894 6.539 -2.751 0.00 0.00 0 +ATOM 121 O 1 1 3.659 1.326 -4.832 0.00 0.00 0 +ATOM 122 H 1 1 3.492 0.342 -4.603 0.00 0.00 0 +ATOM 123 H 1 1 2.770 1.625 -4.753 0.00 0.00 0 +ATOM 124 O 1 1 5.672 2.926 -4.336 0.00 0.00 0 +ATOM 125 H 1 1 6.329 2.262 -4.644 0.00 0.00 0 +ATOM 126 H 1 1 4.864 2.441 -4.639 0.00 0.00 0 +ATOM 127 O 1 1 3.521 1.081 -1.270 0.00 0.00 0 +ATOM 128 H 1 1 2.642 1.418 -1.507 0.00 0.00 0 +ATOM 129 H 1 1 4.224 1.789 -1.574 0.00 0.00 0 +ATOM 130 O 1 1 5.373 2.889 -1.695 0.00 0.00 0 +ATOM 131 H 1 1 5.471 2.953 -2.716 0.00 0.00 0 +ATOM 132 H 1 1 5.490 3.754 -1.364 0.00 0.00 0 +ATOM 133 O 1 1 5.746 5.532 -5.114 0.00 0.00 0 +ATOM 134 H 1 1 6.671 5.873 -4.913 0.00 0.00 0 +ATOM 135 H 1 1 5.922 4.558 -5.040 0.00 0.00 0 +ATOM 136 O 1 1 3.350 6.473 -4.561 0.00 0.00 0 +ATOM 137 H 1 1 3.369 7.383 -4.803 0.00 0.00 0 +ATOM 138 H 1 1 4.346 6.232 -4.773 0.00 0.00 0 +ATOM 139 O 1 1 5.974 5.800 -1.112 0.00 0.00 0 +ATOM 140 H 1 1 6.807 6.370 -1.281 0.00 0.00 0 +ATOM 141 H 1 1 5.316 6.215 -1.603 0.00 0.00 0 +ATOM 142 O 1 1 3.400 6.576 -2.084 0.00 0.00 0 +ATOM 143 H 1 1 2.742 5.873 -1.877 0.00 0.00 0 +ATOM 144 H 1 1 3.475 6.404 -3.114 0.00 0.00 0 +ATOM 145 O 1 1 -5.744 -6.845 0.861 0.00 0.00 0 +ATOM 146 H 1 1 -6.567 -6.334 1.240 0.00 0.00 0 +ATOM 147 H 1 1 -5.896 -7.814 1.280 0.00 0.00 0 +ATOM 148 O 1 1 -3.733 -5.439 1.630 0.00 0.00 0 +ATOM 149 H 1 1 -4.419 -5.958 1.151 0.00 0.00 0 +ATOM 150 H 1 1 -3.040 -6.084 1.465 0.00 0.00 0 +ATOM 151 O 1 1 -5.736 -6.520 4.988 0.00 0.00 0 +ATOM 152 H 1 1 -5.689 -6.331 5.930 0.00 0.00 0 +ATOM 153 H 1 1 -6.565 -6.046 4.809 0.00 0.00 0 +ATOM 154 O 1 1 -3.521 -5.064 4.167 0.00 0.00 0 +ATOM 155 H 1 1 -3.495 -5.308 3.237 0.00 0.00 0 +ATOM 156 H 1 1 -4.389 -5.489 4.285 0.00 0.00 0 +ATOM 157 O 1 1 -3.498 -2.575 1.412 0.00 0.00 0 +ATOM 158 H 1 1 -3.307 -3.498 1.688 0.00 0.00 0 +ATOM 159 H 1 1 -2.682 -2.177 1.774 0.00 0.00 0 +ATOM 160 O 1 1 -5.855 -1.448 1.557 0.00 0.00 0 +ATOM 161 H 1 1 -4.932 -1.840 1.406 0.00 0.00 0 +ATOM 162 H 1 1 -5.707 -0.549 1.251 0.00 0.00 0 +ATOM 163 O 1 1 -3.397 -2.321 5.004 0.00 0.00 0 +ATOM 164 H 1 1 -3.421 -3.199 4.606 0.00 0.00 0 +ATOM 165 H 1 1 -2.584 -1.895 4.712 0.00 0.00 0 +ATOM 166 O 1 1 -5.761 -1.291 4.450 0.00 0.00 0 +ATOM 167 H 1 1 -5.693 -1.502 3.485 0.00 0.00 0 +ATOM 168 H 1 1 -4.838 -1.575 4.645 0.00 0.00 0 +ATOM 169 O 1 1 -1.440 -6.700 1.955 0.00 0.00 0 +ATOM 170 H 1 1 -0.613 -6.168 1.854 0.00 0.00 0 +ATOM 171 H 1 1 -1.149 -7.639 2.079 0.00 0.00 0 +ATOM 172 O 1 1 0.906 -5.535 1.798 0.00 0.00 0 +ATOM 173 H 1 1 1.123 -5.556 2.717 0.00 0.00 0 +ATOM 174 H 1 1 1.802 -5.920 1.532 0.00 0.00 0 +ATOM 175 O 1 1 -1.404 -6.135 5.057 0.00 0.00 0 +ATOM 176 H 1 1 -2.292 -5.714 4.717 0.00 0.00 0 +ATOM 177 H 1 1 -1.262 -6.567 4.251 0.00 0.00 0 +ATOM 178 O 1 1 1.131 -5.353 4.620 0.00 0.00 0 +ATOM 179 H 1 1 0.242 -5.592 4.964 0.00 0.00 0 +ATOM 180 H 1 1 0.984 -4.351 4.728 0.00 0.00 0 +ATOM 181 O 1 1 1.037 -2.939 1.265 0.00 0.00 0 +ATOM 182 H 1 1 1.014 -2.993 0.342 0.00 0.00 0 +ATOM 183 H 1 1 1.092 -3.866 1.355 0.00 0.00 0 +ATOM 184 O 1 1 -1.144 -1.680 1.960 0.00 0.00 0 +ATOM 185 H 1 1 -0.467 -2.314 1.483 0.00 0.00 0 +ATOM 186 H 1 1 -0.935 -0.721 1.578 0.00 0.00 0 +ATOM 187 O 1 1 1.039 -2.770 4.978 0.00 0.00 0 +ATOM 188 H 1 1 0.213 -2.190 4.752 0.00 0.00 0 +ATOM 189 H 1 1 1.830 -2.223 4.750 0.00 0.00 0 +ATOM 190 O 1 1 -1.154 -1.207 4.565 0.00 0.00 0 +ATOM 191 H 1 1 -1.144 -1.295 3.631 0.00 0.00 0 +ATOM 192 H 1 1 -1.294 -0.315 4.575 0.00 0.00 0 +ATOM 193 O 1 1 3.213 -6.559 1.443 0.00 0.00 0 +ATOM 194 H 1 1 4.020 -6.313 1.829 0.00 0.00 0 +ATOM 195 H 1 1 3.242 -7.568 1.740 0.00 0.00 0 +ATOM 196 O 1 1 5.775 -5.575 1.843 0.00 0.00 0 +ATOM 197 H 1 1 5.790 -5.294 2.812 0.00 0.00 0 +ATOM 198 H 1 1 5.798 -4.638 1.637 0.00 0.00 0 +ATOM 199 O 1 1 3.401 -6.258 4.935 0.00 0.00 0 +ATOM 200 H 1 1 2.531 -5.834 4.610 0.00 0.00 0 +ATOM 201 H 1 1 3.322 -7.225 4.687 0.00 0.00 0 +ATOM 202 O 1 1 5.573 -4.980 4.377 0.00 0.00 0 +ATOM 203 H 1 1 4.732 -5.382 4.586 0.00 0.00 0 +ATOM 204 H 1 1 5.387 -4.046 4.682 0.00 0.00 0 +ATOM 205 O 1 1 5.817 -2.956 1.432 0.00 0.00 0 +ATOM 206 H 1 1 6.541 -2.285 1.536 0.00 0.00 0 +ATOM 207 H 1 1 5.170 -2.242 1.469 0.00 0.00 0 +ATOM 208 O 1 1 3.219 -1.420 1.960 0.00 0.00 0 +ATOM 209 H 1 1 2.577 -2.012 1.566 0.00 0.00 0 +ATOM 210 H 1 1 2.992 -1.527 2.928 0.00 0.00 0 +ATOM 211 O 1 1 5.269 -2.202 4.790 0.00 0.00 0 +ATOM 212 H 1 1 5.409 -2.366 5.790 0.00 0.00 0 +ATOM 213 H 1 1 6.128 -1.840 4.566 0.00 0.00 0 +ATOM 214 O 1 1 2.971 -1.174 4.631 0.00 0.00 0 +ATOM 215 H 1 1 3.909 -1.395 4.699 0.00 0.00 0 +ATOM 216 H 1 1 2.924 -0.223 4.776 0.00 0.00 0 +ATOM 217 O 1 1 -5.557 1.246 1.231 0.00 0.00 0 +ATOM 218 H 1 1 -5.608 1.432 0.223 0.00 0.00 0 +ATOM 219 H 1 1 -6.391 1.692 1.641 0.00 0.00 0 +ATOM 220 O 1 1 -3.354 2.375 1.853 0.00 0.00 0 +ATOM 221 H 1 1 -4.148 1.813 1.578 0.00 0.00 0 +ATOM 222 H 1 1 -2.655 1.701 1.627 0.00 0.00 0 +ATOM 223 O 1 1 -5.714 1.324 4.732 0.00 0.00 0 +ATOM 224 H 1 1 -5.939 0.382 4.533 0.00 0.00 0 +ATOM 225 H 1 1 -6.575 1.787 4.570 0.00 0.00 0 +ATOM 226 O 1 1 -3.592 2.886 4.488 0.00 0.00 0 +ATOM 227 H 1 1 -3.592 2.460 3.598 0.00 0.00 0 +ATOM 228 H 1 1 -4.393 2.219 4.752 0.00 0.00 0 +ATOM 229 O 1 1 -3.592 4.935 1.607 0.00 0.00 0 +ATOM 230 H 1 1 -3.333 5.056 0.666 0.00 0.00 0 +ATOM 231 H 1 1 -3.436 3.941 1.703 0.00 0.00 0 +ATOM 232 O 1 1 -5.784 6.362 1.848 0.00 0.00 0 +ATOM 233 H 1 1 -4.886 5.904 1.651 0.00 0.00 0 +ATOM 234 H 1 1 -5.510 6.330 2.805 0.00 0.00 0 +ATOM 235 O 1 1 -3.120 5.211 5.200 0.00 0.00 0 +ATOM 236 H 1 1 -2.914 5.004 6.123 0.00 0.00 0 +ATOM 237 H 1 1 -3.290 4.229 4.823 0.00 0.00 0 +ATOM 238 O 1 1 -5.408 6.537 4.306 0.00 0.00 0 +ATOM 239 H 1 1 -5.493 7.384 4.689 0.00 0.00 0 +ATOM 240 H 1 1 -4.653 6.223 4.910 0.00 0.00 0 +ATOM 241 O 1 1 -1.263 0.797 1.368 0.00 0.00 0 +ATOM 242 H 1 1 -1.262 0.908 0.350 0.00 0.00 0 +ATOM 243 H 1 1 -0.554 1.375 1.705 0.00 0.00 0 +ATOM 244 O 1 1 0.856 2.305 1.669 0.00 0.00 0 +ATOM 245 H 1 1 1.055 2.354 2.593 0.00 0.00 0 +ATOM 246 H 1 1 1.676 1.705 1.506 0.00 0.00 0 +ATOM 247 O 1 1 -0.990 1.664 4.702 0.00 0.00 0 +ATOM 248 H 1 1 -1.566 2.433 4.619 0.00 0.00 0 +ATOM 249 H 1 1 -0.186 2.248 4.587 0.00 0.00 0 +ATOM 250 O 1 1 1.177 2.874 4.175 0.00 0.00 0 +ATOM 251 H 1 1 1.323 3.783 4.555 0.00 0.00 0 +ATOM 252 H 1 1 2.045 2.557 4.478 0.00 0.00 0 +ATOM 253 O 1 1 1.225 4.977 1.026 0.00 0.00 0 +ATOM 254 H 1 1 1.165 4.051 1.328 0.00 0.00 0 +ATOM 255 H 1 1 0.349 5.168 1.274 0.00 0.00 0 +ATOM 256 O 1 1 -1.172 6.026 1.910 0.00 0.00 0 +ATOM 257 H 1 1 -2.050 5.652 1.994 0.00 0.00 0 +ATOM 258 H 1 1 -1.039 6.333 2.845 0.00 0.00 0 +ATOM 259 O 1 1 1.451 5.293 5.217 0.00 0.00 0 +ATOM 260 H 1 1 1.798 5.157 6.172 0.00 0.00 0 +ATOM 261 H 1 1 2.079 6.008 4.835 0.00 0.00 0 +ATOM 262 O 1 1 -1.100 6.470 4.527 0.00 0.00 0 +ATOM 263 H 1 1 -2.019 6.104 4.810 0.00 0.00 0 +ATOM 264 H 1 1 -0.407 5.896 4.762 0.00 0.00 0 +ATOM 265 O 1 1 3.150 1.172 1.473 0.00 0.00 0 +ATOM 266 H 1 1 3.275 1.179 0.523 0.00 0.00 0 +ATOM 267 H 1 1 3.370 0.157 1.663 0.00 0.00 0 +ATOM 268 O 1 1 5.768 2.419 1.926 0.00 0.00 0 +ATOM 269 H 1 1 4.919 1.983 1.631 0.00 0.00 0 +ATOM 270 H 1 1 5.652 3.316 1.461 0.00 0.00 0 +ATOM 271 O 1 1 3.463 1.433 5.048 0.00 0.00 0 +ATOM 272 H 1 1 3.555 1.400 6.052 0.00 0.00 0 +ATOM 273 H 1 1 4.315 1.947 4.947 0.00 0.00 0 +ATOM 274 O 1 1 5.706 2.731 4.426 0.00 0.00 0 +ATOM 275 H 1 1 5.579 2.785 3.493 0.00 0.00 0 +ATOM 276 H 1 1 5.831 3.699 4.461 0.00 0.00 0 +ATOM 277 O 1 1 5.507 5.097 1.289 0.00 0.00 0 +ATOM 278 H 1 1 5.538 5.409 0.329 0.00 0.00 0 +ATOM 279 H 1 1 6.329 5.533 1.639 0.00 0.00 0 +ATOM 280 O 1 1 3.161 6.480 1.757 0.00 0.00 0 +ATOM 281 H 1 1 2.444 5.981 1.217 0.00 0.00 0 +ATOM 282 H 1 1 4.033 5.838 1.565 0.00 0.00 0 +ATOM 283 O 1 1 5.751 5.435 4.801 0.00 0.00 0 +ATOM 284 H 1 1 5.730 5.592 5.783 0.00 0.00 0 +ATOM 285 H 1 1 6.542 5.939 4.518 0.00 0.00 0 +ATOM 286 O 1 1 3.407 6.770 4.376 0.00 0.00 0 +ATOM 287 H 1 1 3.295 6.714 3.464 0.00 0.00 0 +ATOM 288 H 1 1 4.306 6.252 4.412 0.00 0.00 0 +END +TITLE Step: 350 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.526 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.513 -6.415 -4.985 0.00 0.00 0 +ATOM 2 H 1 1 -4.776 -5.941 -4.592 0.00 0.00 0 +ATOM 3 H 1 1 -6.318 -6.009 -4.672 0.00 0.00 0 +ATOM 4 O 1 1 -3.165 -4.823 -4.489 0.00 0.00 0 +ATOM 5 H 1 1 -3.171 -4.838 -3.484 0.00 0.00 0 +ATOM 6 H 1 1 -3.277 -3.865 -4.672 0.00 0.00 0 +ATOM 7 O 1 1 -5.342 -5.960 -1.532 0.00 0.00 0 +ATOM 8 H 1 1 -6.295 -5.757 -1.877 0.00 0.00 0 +ATOM 9 H 1 1 -5.698 -6.172 -0.601 0.00 0.00 0 +ATOM 10 O 1 1 -3.011 -5.185 -1.849 0.00 0.00 0 +ATOM 11 H 1 1 -3.990 -5.467 -1.784 0.00 0.00 0 +ATOM 12 H 1 1 -3.250 -4.256 -1.607 0.00 0.00 0 +ATOM 13 O 1 1 -3.370 -2.199 -4.919 0.00 0.00 0 +ATOM 14 H 1 1 -2.496 -1.761 -4.827 0.00 0.00 0 +ATOM 15 H 1 1 -3.405 -2.221 -5.957 0.00 0.00 0 +ATOM 16 O 1 1 -5.914 -1.385 -4.605 0.00 0.00 0 +ATOM 17 H 1 1 -4.956 -1.698 -4.687 0.00 0.00 0 +ATOM 18 H 1 1 -5.942 -1.289 -3.637 0.00 0.00 0 +ATOM 19 O 1 1 -3.322 -2.603 -1.189 0.00 0.00 0 +ATOM 20 H 1 1 -2.519 -2.083 -1.442 0.00 0.00 0 +ATOM 21 H 1 1 -3.224 -2.559 -0.199 0.00 0.00 0 +ATOM 22 O 1 1 -5.691 -1.172 -2.042 0.00 0.00 0 +ATOM 23 H 1 1 -4.970 -1.709 -1.771 0.00 0.00 0 +ATOM 24 H 1 1 -6.346 -1.833 -1.801 0.00 0.00 0 +ATOM 25 O 1 1 -1.273 -6.652 -5.022 0.00 0.00 0 +ATOM 26 H 1 1 -2.118 -6.172 -4.826 0.00 0.00 0 +ATOM 27 H 1 1 -1.239 -6.475 -5.960 0.00 0.00 0 +ATOM 28 O 1 1 0.900 -5.090 -4.511 0.00 0.00 0 +ATOM 29 H 1 1 0.194 -5.721 -4.716 0.00 0.00 0 +ATOM 30 H 1 1 0.878 -5.392 -3.528 0.00 0.00 0 +ATOM 31 O 1 1 -1.072 -6.688 -1.038 0.00 0.00 0 +ATOM 32 H 1 1 -1.693 -6.005 -1.478 0.00 0.00 0 +ATOM 33 H 1 1 -1.350 -6.489 -0.073 0.00 0.00 0 +ATOM 34 O 1 1 1.051 -5.234 -2.004 0.00 0.00 0 +ATOM 35 H 1 1 0.340 -5.867 -1.700 0.00 0.00 0 +ATOM 36 H 1 1 1.971 -5.587 -1.570 0.00 0.00 0 +ATOM 37 O 1 1 1.312 -2.668 -4.855 0.00 0.00 0 +ATOM 38 H 1 1 1.188 -3.638 -4.676 0.00 0.00 0 +ATOM 39 H 1 1 1.242 -2.778 -5.850 0.00 0.00 0 +ATOM 40 O 1 1 -1.045 -1.163 -4.451 0.00 0.00 0 +ATOM 41 H 1 1 -0.207 -1.638 -4.704 0.00 0.00 0 +ATOM 42 H 1 1 -0.963 -1.354 -3.499 0.00 0.00 0 +ATOM 43 O 1 1 1.193 -2.707 -1.331 0.00 0.00 0 +ATOM 44 H 1 1 1.146 -3.577 -1.808 0.00 0.00 0 +ATOM 45 H 1 1 2.010 -2.248 -1.663 0.00 0.00 0 +ATOM 46 O 1 1 -0.818 -1.336 -1.924 0.00 0.00 0 +ATOM 47 H 1 1 -0.155 -1.984 -1.508 0.00 0.00 0 +ATOM 48 H 1 1 -0.631 -0.409 -1.518 0.00 0.00 0 +ATOM 49 O 1 1 3.393 -6.330 -4.964 0.00 0.00 0 +ATOM 50 H 1 1 2.568 -5.771 -4.820 0.00 0.00 0 +ATOM 51 H 1 1 3.448 -6.221 -5.951 0.00 0.00 0 +ATOM 52 O 1 1 5.788 -5.440 -4.340 0.00 0.00 0 +ATOM 53 H 1 1 4.783 -5.754 -4.580 0.00 0.00 0 +ATOM 54 H 1 1 5.655 -4.452 -4.468 0.00 0.00 0 +ATOM 55 O 1 1 3.474 -6.396 -1.398 0.00 0.00 0 +ATOM 56 H 1 1 3.503 -7.380 -1.730 0.00 0.00 0 +ATOM 57 H 1 1 3.356 -6.531 -0.403 0.00 0.00 0 +ATOM 58 O 1 1 5.782 -5.394 -1.882 0.00 0.00 0 +ATOM 59 H 1 1 5.802 -5.486 -2.843 0.00 0.00 0 +ATOM 60 H 1 1 4.856 -5.751 -1.797 0.00 0.00 0 +ATOM 61 O 1 1 5.590 -2.878 -5.101 0.00 0.00 0 +ATOM 62 H 1 1 6.415 -2.369 -4.894 0.00 0.00 0 +ATOM 63 H 1 1 4.905 -2.133 -4.878 0.00 0.00 0 +ATOM 64 O 1 1 3.578 -1.234 -4.230 0.00 0.00 0 +ATOM 65 H 1 1 2.642 -1.579 -4.533 0.00 0.00 0 +ATOM 66 H 1 1 3.298 -1.394 -3.318 0.00 0.00 0 +ATOM 67 O 1 1 6.043 -2.846 -1.316 0.00 0.00 0 +ATOM 68 H 1 1 5.961 -3.805 -1.373 0.00 0.00 0 +ATOM 69 H 1 1 5.818 -2.828 -0.383 0.00 0.00 0 +ATOM 70 O 1 1 3.458 -1.504 -1.743 0.00 0.00 0 +ATOM 71 H 1 1 4.482 -1.848 -1.710 0.00 0.00 0 +ATOM 72 H 1 1 3.546 -0.559 -1.535 0.00 0.00 0 +ATOM 73 O 1 1 -5.855 1.322 -5.169 0.00 0.00 0 +ATOM 74 H 1 1 -5.801 0.378 -5.011 0.00 0.00 0 +ATOM 75 H 1 1 -5.856 1.203 -6.095 0.00 0.00 0 +ATOM 76 O 1 1 -3.735 2.869 -4.272 0.00 0.00 0 +ATOM 77 H 1 1 -4.525 2.476 -4.785 0.00 0.00 0 +ATOM 78 H 1 1 -3.015 2.360 -4.739 0.00 0.00 0 +ATOM 79 O 1 1 -5.757 1.504 -1.298 0.00 0.00 0 +ATOM 80 H 1 1 -5.814 0.727 -1.887 0.00 0.00 0 +ATOM 81 H 1 1 -6.610 1.905 -1.507 0.00 0.00 0 +ATOM 82 O 1 1 -3.164 2.694 -1.618 0.00 0.00 0 +ATOM 83 H 1 1 -3.459 2.563 -2.606 0.00 0.00 0 +ATOM 84 H 1 1 -4.006 2.235 -1.335 0.00 0.00 0 +ATOM 85 O 1 1 -3.203 5.353 -4.610 0.00 0.00 0 +ATOM 86 H 1 1 -3.422 4.396 -4.393 0.00 0.00 0 +ATOM 87 H 1 1 -4.011 5.836 -4.583 0.00 0.00 0 +ATOM 88 O 1 1 -5.363 6.640 -4.432 0.00 0.00 0 +ATOM 89 H 1 1 -5.411 7.461 -4.810 0.00 0.00 0 +ATOM 90 H 1 1 -5.306 6.798 -3.478 0.00 0.00 0 +ATOM 91 O 1 1 -3.345 5.287 -1.053 0.00 0.00 0 +ATOM 92 H 1 1 -3.187 4.352 -1.227 0.00 0.00 0 +ATOM 93 H 1 1 -2.579 5.726 -1.335 0.00 0.00 0 +ATOM 94 O 1 1 -5.217 6.902 -1.874 0.00 0.00 0 +ATOM 95 H 1 1 -5.008 7.848 -1.600 0.00 0.00 0 +ATOM 96 H 1 1 -4.439 6.281 -1.481 0.00 0.00 0 +ATOM 97 O 1 1 -1.770 1.346 -5.114 0.00 0.00 0 +ATOM 98 H 1 1 -1.584 0.443 -4.933 0.00 0.00 0 +ATOM 99 H 1 1 -1.728 1.415 -6.064 0.00 0.00 0 +ATOM 100 O 1 1 1.055 2.388 -4.634 0.00 0.00 0 +ATOM 101 H 1 1 0.171 2.321 -4.951 0.00 0.00 0 +ATOM 102 H 1 1 0.984 3.426 -4.698 0.00 0.00 0 +ATOM 103 O 1 1 -0.806 1.198 -1.254 0.00 0.00 0 +ATOM 104 H 1 1 -1.588 1.818 -1.448 0.00 0.00 0 +ATOM 105 H 1 1 -0.097 1.598 -1.756 0.00 0.00 0 +ATOM 106 O 1 1 1.630 2.341 -2.007 0.00 0.00 0 +ATOM 107 H 1 1 1.540 2.407 -2.998 0.00 0.00 0 +ATOM 108 H 1 1 1.620 3.306 -1.895 0.00 0.00 0 +ATOM 109 O 1 1 1.006 4.857 -4.525 0.00 0.00 0 +ATOM 110 H 1 1 0.214 5.471 -4.371 0.00 0.00 0 +ATOM 111 H 1 1 1.744 5.505 -4.245 0.00 0.00 0 +ATOM 112 O 1 1 -1.008 6.591 -4.337 0.00 0.00 0 +ATOM 113 H 1 1 -1.139 7.547 -4.620 0.00 0.00 0 +ATOM 114 H 1 1 -1.871 6.136 -4.445 0.00 0.00 0 +ATOM 115 O 1 1 1.349 4.996 -1.603 0.00 0.00 0 +ATOM 116 H 1 1 0.519 5.527 -1.715 0.00 0.00 0 +ATOM 117 H 1 1 1.215 5.033 -0.613 0.00 0.00 0 +ATOM 118 O 1 1 -0.963 6.453 -1.740 0.00 0.00 0 +ATOM 119 H 1 1 -0.976 7.379 -1.533 0.00 0.00 0 +ATOM 120 H 1 1 -0.850 6.456 -2.678 0.00 0.00 0 +ATOM 121 O 1 1 3.666 1.328 -4.828 0.00 0.00 0 +ATOM 122 H 1 1 3.465 0.435 -4.593 0.00 0.00 0 +ATOM 123 H 1 1 2.634 1.681 -4.786 0.00 0.00 0 +ATOM 124 O 1 1 5.671 2.938 -4.333 0.00 0.00 0 +ATOM 125 H 1 1 6.245 2.231 -4.582 0.00 0.00 0 +ATOM 126 H 1 1 4.826 2.512 -4.608 0.00 0.00 0 +ATOM 127 O 1 1 3.523 1.067 -1.264 0.00 0.00 0 +ATOM 128 H 1 1 2.570 1.390 -1.500 0.00 0.00 0 +ATOM 129 H 1 1 4.108 1.759 -1.454 0.00 0.00 0 +ATOM 130 O 1 1 5.361 2.899 -1.706 0.00 0.00 0 +ATOM 131 H 1 1 5.521 2.961 -2.694 0.00 0.00 0 +ATOM 132 H 1 1 5.487 3.807 -1.372 0.00 0.00 0 +ATOM 133 O 1 1 5.733 5.533 -5.112 0.00 0.00 0 +ATOM 134 H 1 1 6.572 5.888 -4.825 0.00 0.00 0 +ATOM 135 H 1 1 5.888 4.589 -4.981 0.00 0.00 0 +ATOM 136 O 1 1 3.343 6.473 -4.544 0.00 0.00 0 +ATOM 137 H 1 1 3.407 7.440 -4.853 0.00 0.00 0 +ATOM 138 H 1 1 4.350 6.273 -4.805 0.00 0.00 0 +ATOM 139 O 1 1 5.975 5.781 -1.118 0.00 0.00 0 +ATOM 140 H 1 1 6.784 6.295 -1.297 0.00 0.00 0 +ATOM 141 H 1 1 5.264 6.246 -1.569 0.00 0.00 0 +ATOM 142 O 1 1 3.397 6.563 -2.099 0.00 0.00 0 +ATOM 143 H 1 1 2.734 5.868 -1.826 0.00 0.00 0 +ATOM 144 H 1 1 3.363 6.411 -3.100 0.00 0.00 0 +ATOM 145 O 1 1 -5.731 -6.837 0.862 0.00 0.00 0 +ATOM 146 H 1 1 -6.527 -6.394 1.254 0.00 0.00 0 +ATOM 147 H 1 1 -5.858 -7.791 1.181 0.00 0.00 0 +ATOM 148 O 1 1 -3.732 -5.453 1.615 0.00 0.00 0 +ATOM 149 H 1 1 -4.463 -5.938 1.159 0.00 0.00 0 +ATOM 150 H 1 1 -3.054 -6.061 1.449 0.00 0.00 0 +ATOM 151 O 1 1 -5.739 -6.501 4.964 0.00 0.00 0 +ATOM 152 H 1 1 -5.654 -6.331 5.883 0.00 0.00 0 +ATOM 153 H 1 1 -6.509 -6.052 4.690 0.00 0.00 0 +ATOM 154 O 1 1 -3.516 -5.065 4.170 0.00 0.00 0 +ATOM 155 H 1 1 -3.513 -5.344 3.233 0.00 0.00 0 +ATOM 156 H 1 1 -4.355 -5.568 4.316 0.00 0.00 0 +ATOM 157 O 1 1 -3.517 -2.580 1.412 0.00 0.00 0 +ATOM 158 H 1 1 -3.265 -3.409 1.638 0.00 0.00 0 +ATOM 159 H 1 1 -2.653 -2.184 1.811 0.00 0.00 0 +ATOM 160 O 1 1 -5.858 -1.440 1.563 0.00 0.00 0 +ATOM 161 H 1 1 -4.987 -1.845 1.388 0.00 0.00 0 +ATOM 162 H 1 1 -5.713 -0.518 1.178 0.00 0.00 0 +ATOM 163 O 1 1 -3.384 -2.323 5.006 0.00 0.00 0 +ATOM 164 H 1 1 -3.410 -3.178 4.606 0.00 0.00 0 +ATOM 165 H 1 1 -2.500 -1.945 4.756 0.00 0.00 0 +ATOM 166 O 1 1 -5.761 -1.309 4.449 0.00 0.00 0 +ATOM 167 H 1 1 -5.689 -1.473 3.460 0.00 0.00 0 +ATOM 168 H 1 1 -4.927 -1.584 4.685 0.00 0.00 0 +ATOM 169 O 1 1 -1.418 -6.689 1.941 0.00 0.00 0 +ATOM 170 H 1 1 -0.582 -6.190 1.847 0.00 0.00 0 +ATOM 171 H 1 1 -1.137 -7.578 2.072 0.00 0.00 0 +ATOM 172 O 1 1 0.896 -5.541 1.798 0.00 0.00 0 +ATOM 173 H 1 1 1.089 -5.645 2.741 0.00 0.00 0 +ATOM 174 H 1 1 1.796 -5.949 1.614 0.00 0.00 0 +ATOM 175 O 1 1 -1.408 -6.133 5.048 0.00 0.00 0 +ATOM 176 H 1 1 -2.270 -5.723 4.829 0.00 0.00 0 +ATOM 177 H 1 1 -1.204 -6.577 4.214 0.00 0.00 0 +ATOM 178 O 1 1 1.122 -5.354 4.607 0.00 0.00 0 +ATOM 179 H 1 1 0.254 -5.659 4.886 0.00 0.00 0 +ATOM 180 H 1 1 1.043 -4.354 4.656 0.00 0.00 0 +ATOM 181 O 1 1 1.031 -2.929 1.276 0.00 0.00 0 +ATOM 182 H 1 1 1.044 -2.897 0.294 0.00 0.00 0 +ATOM 183 H 1 1 1.139 -3.870 1.326 0.00 0.00 0 +ATOM 184 O 1 1 -1.156 -1.680 1.958 0.00 0.00 0 +ATOM 185 H 1 1 -0.465 -2.296 1.479 0.00 0.00 0 +ATOM 186 H 1 1 -0.939 -0.719 1.618 0.00 0.00 0 +ATOM 187 O 1 1 1.028 -2.768 4.979 0.00 0.00 0 +ATOM 188 H 1 1 0.302 -2.221 4.774 0.00 0.00 0 +ATOM 189 H 1 1 1.793 -2.184 4.674 0.00 0.00 0 +ATOM 190 O 1 1 -1.171 -1.228 4.558 0.00 0.00 0 +ATOM 191 H 1 1 -1.125 -1.300 3.611 0.00 0.00 0 +ATOM 192 H 1 1 -1.255 -0.202 4.549 0.00 0.00 0 +ATOM 193 O 1 1 3.216 -6.575 1.446 0.00 0.00 0 +ATOM 194 H 1 1 4.032 -6.321 1.847 0.00 0.00 0 +ATOM 195 H 1 1 3.140 -7.572 1.694 0.00 0.00 0 +ATOM 196 O 1 1 5.779 -5.567 1.844 0.00 0.00 0 +ATOM 197 H 1 1 5.844 -5.333 2.816 0.00 0.00 0 +ATOM 198 H 1 1 5.893 -4.591 1.610 0.00 0.00 0 +ATOM 199 O 1 1 3.402 -6.266 4.924 0.00 0.00 0 +ATOM 200 H 1 1 2.515 -5.865 4.626 0.00 0.00 0 +ATOM 201 H 1 1 3.340 -7.234 4.652 0.00 0.00 0 +ATOM 202 O 1 1 5.585 -4.967 4.380 0.00 0.00 0 +ATOM 203 H 1 1 4.738 -5.462 4.571 0.00 0.00 0 +ATOM 204 H 1 1 5.410 -4.082 4.671 0.00 0.00 0 +ATOM 205 O 1 1 5.804 -2.955 1.434 0.00 0.00 0 +ATOM 206 H 1 1 6.629 -2.268 1.569 0.00 0.00 0 +ATOM 207 H 1 1 5.159 -2.237 1.493 0.00 0.00 0 +ATOM 208 O 1 1 3.219 -1.394 1.961 0.00 0.00 0 +ATOM 209 H 1 1 2.605 -2.033 1.591 0.00 0.00 0 +ATOM 210 H 1 1 2.936 -1.428 2.857 0.00 0.00 0 +ATOM 211 O 1 1 5.265 -2.206 4.767 0.00 0.00 0 +ATOM 212 H 1 1 5.404 -2.399 5.782 0.00 0.00 0 +ATOM 213 H 1 1 6.147 -1.867 4.543 0.00 0.00 0 +ATOM 214 O 1 1 2.967 -1.169 4.626 0.00 0.00 0 +ATOM 215 H 1 1 3.905 -1.415 4.723 0.00 0.00 0 +ATOM 216 H 1 1 2.988 -0.209 4.733 0.00 0.00 0 +ATOM 217 O 1 1 -5.563 1.240 1.238 0.00 0.00 0 +ATOM 218 H 1 1 -5.623 1.394 0.248 0.00 0.00 0 +ATOM 219 H 1 1 -6.405 1.693 1.626 0.00 0.00 0 +ATOM 220 O 1 1 -3.348 2.380 1.849 0.00 0.00 0 +ATOM 221 H 1 1 -4.134 1.776 1.558 0.00 0.00 0 +ATOM 222 H 1 1 -2.645 1.708 1.585 0.00 0.00 0 +ATOM 223 O 1 1 -5.704 1.310 4.725 0.00 0.00 0 +ATOM 224 H 1 1 -5.931 0.371 4.531 0.00 0.00 0 +ATOM 225 H 1 1 -6.624 1.799 4.512 0.00 0.00 0 +ATOM 226 O 1 1 -3.597 2.886 4.486 0.00 0.00 0 +ATOM 227 H 1 1 -3.543 2.527 3.614 0.00 0.00 0 +ATOM 228 H 1 1 -4.424 2.260 4.685 0.00 0.00 0 +ATOM 229 O 1 1 -3.591 4.929 1.609 0.00 0.00 0 +ATOM 230 H 1 1 -3.331 5.032 0.690 0.00 0.00 0 +ATOM 231 H 1 1 -3.477 3.974 1.720 0.00 0.00 0 +ATOM 232 O 1 1 -5.792 6.341 1.863 0.00 0.00 0 +ATOM 233 H 1 1 -4.955 5.901 1.603 0.00 0.00 0 +ATOM 234 H 1 1 -5.569 6.305 2.877 0.00 0.00 0 +ATOM 235 O 1 1 -3.113 5.206 5.187 0.00 0.00 0 +ATOM 236 H 1 1 -2.950 4.970 6.129 0.00 0.00 0 +ATOM 237 H 1 1 -3.400 4.348 4.808 0.00 0.00 0 +ATOM 238 O 1 1 -5.401 6.531 4.312 0.00 0.00 0 +ATOM 239 H 1 1 -5.581 7.410 4.762 0.00 0.00 0 +ATOM 240 H 1 1 -4.606 6.146 4.842 0.00 0.00 0 +ATOM 241 O 1 1 -1.274 0.799 1.367 0.00 0.00 0 +ATOM 242 H 1 1 -1.235 0.963 0.315 0.00 0.00 0 +ATOM 243 H 1 1 -0.458 1.397 1.733 0.00 0.00 0 +ATOM 244 O 1 1 0.854 2.319 1.657 0.00 0.00 0 +ATOM 245 H 1 1 0.924 2.375 2.642 0.00 0.00 0 +ATOM 246 H 1 1 1.687 1.712 1.475 0.00 0.00 0 +ATOM 247 O 1 1 -1.016 1.674 4.686 0.00 0.00 0 +ATOM 248 H 1 1 -1.619 2.449 4.547 0.00 0.00 0 +ATOM 249 H 1 1 -0.204 2.245 4.639 0.00 0.00 0 +ATOM 250 O 1 1 1.158 2.872 4.179 0.00 0.00 0 +ATOM 251 H 1 1 1.259 3.786 4.528 0.00 0.00 0 +ATOM 252 H 1 1 2.053 2.561 4.482 0.00 0.00 0 +ATOM 253 O 1 1 1.218 4.974 1.028 0.00 0.00 0 +ATOM 254 H 1 1 1.155 4.021 1.332 0.00 0.00 0 +ATOM 255 H 1 1 0.243 5.213 1.280 0.00 0.00 0 +ATOM 256 O 1 1 -1.169 6.042 1.916 0.00 0.00 0 +ATOM 257 H 1 1 -2.071 5.620 2.003 0.00 0.00 0 +ATOM 258 H 1 1 -1.067 6.243 2.820 0.00 0.00 0 +ATOM 259 O 1 1 1.452 5.302 5.213 0.00 0.00 0 +ATOM 260 H 1 1 1.819 5.146 6.171 0.00 0.00 0 +ATOM 261 H 1 1 2.031 5.936 4.877 0.00 0.00 0 +ATOM 262 O 1 1 -1.094 6.483 4.515 0.00 0.00 0 +ATOM 263 H 1 1 -1.942 6.092 4.801 0.00 0.00 0 +ATOM 264 H 1 1 -0.375 5.908 4.790 0.00 0.00 0 +ATOM 265 O 1 1 3.155 1.177 1.463 0.00 0.00 0 +ATOM 266 H 1 1 3.257 1.161 0.504 0.00 0.00 0 +ATOM 267 H 1 1 3.301 0.225 1.682 0.00 0.00 0 +ATOM 268 O 1 1 5.775 2.410 1.945 0.00 0.00 0 +ATOM 269 H 1 1 4.941 1.935 1.677 0.00 0.00 0 +ATOM 270 H 1 1 5.697 3.231 1.443 0.00 0.00 0 +ATOM 271 O 1 1 3.459 1.406 5.031 0.00 0.00 0 +ATOM 272 H 1 1 3.539 1.353 5.979 0.00 0.00 0 +ATOM 273 H 1 1 4.272 1.984 4.938 0.00 0.00 0 +ATOM 274 O 1 1 5.724 2.744 4.433 0.00 0.00 0 +ATOM 275 H 1 1 5.567 2.803 3.487 0.00 0.00 0 +ATOM 276 H 1 1 5.873 3.730 4.471 0.00 0.00 0 +ATOM 277 O 1 1 5.532 5.094 1.266 0.00 0.00 0 +ATOM 278 H 1 1 5.591 5.464 0.327 0.00 0.00 0 +ATOM 279 H 1 1 6.332 5.530 1.627 0.00 0.00 0 +ATOM 280 O 1 1 3.171 6.486 1.739 0.00 0.00 0 +ATOM 281 H 1 1 2.453 5.869 1.199 0.00 0.00 0 +ATOM 282 H 1 1 3.994 5.873 1.584 0.00 0.00 0 +ATOM 283 O 1 1 5.730 5.450 4.792 0.00 0.00 0 +ATOM 284 H 1 1 5.725 5.600 5.738 0.00 0.00 0 +ATOM 285 H 1 1 6.540 5.953 4.438 0.00 0.00 0 +ATOM 286 O 1 1 3.395 6.757 4.372 0.00 0.00 0 +ATOM 287 H 1 1 3.339 6.658 3.355 0.00 0.00 0 +ATOM 288 H 1 1 4.285 6.233 4.385 0.00 0.00 0 +END +TITLE Step: 360 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.519 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.508 -6.434 -4.991 0.00 0.00 0 +ATOM 2 H 1 1 -4.773 -5.895 -4.560 0.00 0.00 0 +ATOM 3 H 1 1 -6.358 -5.958 -4.619 0.00 0.00 0 +ATOM 4 O 1 1 -3.168 -4.822 -4.482 0.00 0.00 0 +ATOM 5 H 1 1 -3.155 -4.846 -3.521 0.00 0.00 0 +ATOM 6 H 1 1 -3.279 -3.870 -4.760 0.00 0.00 0 +ATOM 7 O 1 1 -5.347 -5.971 -1.511 0.00 0.00 0 +ATOM 8 H 1 1 -6.380 -5.692 -1.867 0.00 0.00 0 +ATOM 9 H 1 1 -5.638 -6.206 -0.616 0.00 0.00 0 +ATOM 10 O 1 1 -3.007 -5.171 -1.868 0.00 0.00 0 +ATOM 11 H 1 1 -3.915 -5.512 -1.833 0.00 0.00 0 +ATOM 12 H 1 1 -3.266 -4.254 -1.585 0.00 0.00 0 +ATOM 13 O 1 1 -3.374 -2.203 -4.923 0.00 0.00 0 +ATOM 14 H 1 1 -2.454 -1.829 -4.816 0.00 0.00 0 +ATOM 15 H 1 1 -3.385 -2.213 -5.904 0.00 0.00 0 +ATOM 16 O 1 1 -5.928 -1.355 -4.614 0.00 0.00 0 +ATOM 17 H 1 1 -4.977 -1.708 -4.668 0.00 0.00 0 +ATOM 18 H 1 1 -5.893 -1.259 -3.496 0.00 0.00 0 +ATOM 19 O 1 1 -3.322 -2.587 -1.193 0.00 0.00 0 +ATOM 20 H 1 1 -2.510 -2.059 -1.414 0.00 0.00 0 +ATOM 21 H 1 1 -3.211 -2.573 -0.213 0.00 0.00 0 +ATOM 22 O 1 1 -5.705 -1.151 -2.051 0.00 0.00 0 +ATOM 23 H 1 1 -4.949 -1.753 -1.737 0.00 0.00 0 +ATOM 24 H 1 1 -6.406 -1.834 -1.804 0.00 0.00 0 +ATOM 25 O 1 1 -1.276 -6.662 -5.022 0.00 0.00 0 +ATOM 26 H 1 1 -2.078 -6.150 -4.833 0.00 0.00 0 +ATOM 27 H 1 1 -1.231 -6.492 -6.013 0.00 0.00 0 +ATOM 28 O 1 1 0.890 -5.080 -4.491 0.00 0.00 0 +ATOM 29 H 1 1 0.157 -5.763 -4.749 0.00 0.00 0 +ATOM 30 H 1 1 0.922 -5.379 -3.520 0.00 0.00 0 +ATOM 31 O 1 1 -1.079 -6.687 -1.030 0.00 0.00 0 +ATOM 32 H 1 1 -1.695 -6.011 -1.403 0.00 0.00 0 +ATOM 33 H 1 1 -1.301 -6.533 -0.120 0.00 0.00 0 +ATOM 34 O 1 1 1.053 -5.232 -1.996 0.00 0.00 0 +ATOM 35 H 1 1 0.391 -5.781 -1.650 0.00 0.00 0 +ATOM 36 H 1 1 1.873 -5.602 -1.650 0.00 0.00 0 +ATOM 37 O 1 1 1.292 -2.682 -4.868 0.00 0.00 0 +ATOM 38 H 1 1 1.215 -3.692 -4.704 0.00 0.00 0 +ATOM 39 H 1 1 1.201 -2.735 -5.886 0.00 0.00 0 +ATOM 40 O 1 1 -1.037 -1.162 -4.440 0.00 0.00 0 +ATOM 41 H 1 1 -0.173 -1.613 -4.689 0.00 0.00 0 +ATOM 42 H 1 1 -0.918 -1.294 -3.430 0.00 0.00 0 +ATOM 43 O 1 1 1.202 -2.702 -1.335 0.00 0.00 0 +ATOM 44 H 1 1 1.196 -3.504 -1.850 0.00 0.00 0 +ATOM 45 H 1 1 2.031 -2.206 -1.684 0.00 0.00 0 +ATOM 46 O 1 1 -0.836 -1.341 -1.923 0.00 0.00 0 +ATOM 47 H 1 1 -0.119 -1.962 -1.434 0.00 0.00 0 +ATOM 48 H 1 1 -0.598 -0.435 -1.523 0.00 0.00 0 +ATOM 49 O 1 1 3.401 -6.308 -4.955 0.00 0.00 0 +ATOM 50 H 1 1 2.536 -5.781 -4.861 0.00 0.00 0 +ATOM 51 H 1 1 3.419 -6.341 -5.982 0.00 0.00 0 +ATOM 52 O 1 1 5.801 -5.449 -4.333 0.00 0.00 0 +ATOM 53 H 1 1 4.837 -5.772 -4.581 0.00 0.00 0 +ATOM 54 H 1 1 5.652 -4.509 -4.462 0.00 0.00 0 +ATOM 55 O 1 1 3.494 -6.417 -1.376 0.00 0.00 0 +ATOM 56 H 1 1 3.504 -7.404 -1.681 0.00 0.00 0 +ATOM 57 H 1 1 3.421 -6.516 -0.396 0.00 0.00 0 +ATOM 58 O 1 1 5.774 -5.396 -1.887 0.00 0.00 0 +ATOM 59 H 1 1 5.835 -5.466 -2.873 0.00 0.00 0 +ATOM 60 H 1 1 4.861 -5.783 -1.812 0.00 0.00 0 +ATOM 61 O 1 1 5.592 -2.850 -5.112 0.00 0.00 0 +ATOM 62 H 1 1 6.373 -2.356 -4.951 0.00 0.00 0 +ATOM 63 H 1 1 4.940 -2.235 -4.816 0.00 0.00 0 +ATOM 64 O 1 1 3.577 -1.227 -4.225 0.00 0.00 0 +ATOM 65 H 1 1 2.716 -1.553 -4.453 0.00 0.00 0 +ATOM 66 H 1 1 3.315 -1.484 -3.296 0.00 0.00 0 +ATOM 67 O 1 1 6.057 -2.853 -1.322 0.00 0.00 0 +ATOM 68 H 1 1 5.997 -3.804 -1.308 0.00 0.00 0 +ATOM 69 H 1 1 5.777 -2.753 -0.394 0.00 0.00 0 +ATOM 70 O 1 1 3.470 -1.509 -1.747 0.00 0.00 0 +ATOM 71 H 1 1 4.377 -1.866 -1.729 0.00 0.00 0 +ATOM 72 H 1 1 3.517 -0.525 -1.599 0.00 0.00 0 +ATOM 73 O 1 1 -5.846 1.303 -5.157 0.00 0.00 0 +ATOM 74 H 1 1 -5.845 0.351 -5.002 0.00 0.00 0 +ATOM 75 H 1 1 -5.856 1.209 -6.172 0.00 0.00 0 +ATOM 76 O 1 1 -3.741 2.881 -4.242 0.00 0.00 0 +ATOM 77 H 1 1 -4.513 2.471 -4.780 0.00 0.00 0 +ATOM 78 H 1 1 -3.025 2.347 -4.679 0.00 0.00 0 +ATOM 79 O 1 1 -5.770 1.510 -1.297 0.00 0.00 0 +ATOM 80 H 1 1 -5.800 0.709 -1.834 0.00 0.00 0 +ATOM 81 H 1 1 -6.635 1.925 -1.529 0.00 0.00 0 +ATOM 82 O 1 1 -3.156 2.703 -1.619 0.00 0.00 0 +ATOM 83 H 1 1 -3.419 2.669 -2.557 0.00 0.00 0 +ATOM 84 H 1 1 -4.016 2.302 -1.384 0.00 0.00 0 +ATOM 85 O 1 1 -3.172 5.353 -4.597 0.00 0.00 0 +ATOM 86 H 1 1 -3.549 4.382 -4.377 0.00 0.00 0 +ATOM 87 H 1 1 -4.105 5.807 -4.567 0.00 0.00 0 +ATOM 88 O 1 1 -5.353 6.621 -4.446 0.00 0.00 0 +ATOM 89 H 1 1 -5.345 7.530 -4.913 0.00 0.00 0 +ATOM 90 H 1 1 -5.325 6.840 -3.423 0.00 0.00 0 +ATOM 91 O 1 1 -3.340 5.290 -1.026 0.00 0.00 0 +ATOM 92 H 1 1 -3.161 4.335 -1.252 0.00 0.00 0 +ATOM 93 H 1 1 -2.510 5.744 -1.418 0.00 0.00 0 +ATOM 94 O 1 1 -5.199 6.902 -1.879 0.00 0.00 0 +ATOM 95 H 1 1 -5.068 7.769 -1.646 0.00 0.00 0 +ATOM 96 H 1 1 -4.469 6.393 -1.443 0.00 0.00 0 +ATOM 97 O 1 1 -1.769 1.348 -5.130 0.00 0.00 0 +ATOM 98 H 1 1 -1.576 0.415 -4.906 0.00 0.00 0 +ATOM 99 H 1 1 -1.723 1.402 -6.044 0.00 0.00 0 +ATOM 100 O 1 1 1.063 2.390 -4.609 0.00 0.00 0 +ATOM 101 H 1 1 0.193 2.284 -4.985 0.00 0.00 0 +ATOM 102 H 1 1 1.003 3.451 -4.598 0.00 0.00 0 +ATOM 103 O 1 1 -0.793 1.168 -1.262 0.00 0.00 0 +ATOM 104 H 1 1 -1.536 1.804 -1.467 0.00 0.00 0 +ATOM 105 H 1 1 -0.065 1.598 -1.759 0.00 0.00 0 +ATOM 106 O 1 1 1.628 2.320 -2.023 0.00 0.00 0 +ATOM 107 H 1 1 1.497 2.477 -3.005 0.00 0.00 0 +ATOM 108 H 1 1 1.686 3.273 -1.877 0.00 0.00 0 +ATOM 109 O 1 1 1.008 4.862 -4.523 0.00 0.00 0 +ATOM 110 H 1 1 0.282 5.460 -4.417 0.00 0.00 0 +ATOM 111 H 1 1 1.706 5.497 -4.276 0.00 0.00 0 +ATOM 112 O 1 1 -1.006 6.596 -4.315 0.00 0.00 0 +ATOM 113 H 1 1 -1.178 7.508 -4.618 0.00 0.00 0 +ATOM 114 H 1 1 -1.884 6.094 -4.464 0.00 0.00 0 +ATOM 115 O 1 1 1.359 5.002 -1.593 0.00 0.00 0 +ATOM 116 H 1 1 0.513 5.485 -1.739 0.00 0.00 0 +ATOM 117 H 1 1 1.210 5.047 -0.554 0.00 0.00 0 +ATOM 118 O 1 1 -0.955 6.436 -1.736 0.00 0.00 0 +ATOM 119 H 1 1 -1.002 7.520 -1.571 0.00 0.00 0 +ATOM 120 H 1 1 -0.827 6.412 -2.694 0.00 0.00 0 +ATOM 121 O 1 1 3.658 1.342 -4.833 0.00 0.00 0 +ATOM 122 H 1 1 3.472 0.445 -4.546 0.00 0.00 0 +ATOM 123 H 1 1 2.628 1.705 -4.812 0.00 0.00 0 +ATOM 124 O 1 1 5.665 2.952 -4.331 0.00 0.00 0 +ATOM 125 H 1 1 6.233 2.172 -4.557 0.00 0.00 0 +ATOM 126 H 1 1 4.802 2.556 -4.569 0.00 0.00 0 +ATOM 127 O 1 1 3.521 1.037 -1.249 0.00 0.00 0 +ATOM 128 H 1 1 2.553 1.441 -1.517 0.00 0.00 0 +ATOM 129 H 1 1 4.047 1.845 -1.375 0.00 0.00 0 +ATOM 130 O 1 1 5.351 2.909 -1.718 0.00 0.00 0 +ATOM 131 H 1 1 5.552 3.007 -2.659 0.00 0.00 0 +ATOM 132 H 1 1 5.490 3.848 -1.407 0.00 0.00 0 +ATOM 133 O 1 1 5.718 5.537 -5.118 0.00 0.00 0 +ATOM 134 H 1 1 6.530 5.905 -4.713 0.00 0.00 0 +ATOM 135 H 1 1 5.843 4.582 -4.893 0.00 0.00 0 +ATOM 136 O 1 1 3.342 6.477 -4.538 0.00 0.00 0 +ATOM 137 H 1 1 3.417 7.444 -4.872 0.00 0.00 0 +ATOM 138 H 1 1 4.254 6.278 -4.816 0.00 0.00 0 +ATOM 139 O 1 1 5.972 5.760 -1.125 0.00 0.00 0 +ATOM 140 H 1 1 6.782 6.221 -1.340 0.00 0.00 0 +ATOM 141 H 1 1 5.206 6.277 -1.569 0.00 0.00 0 +ATOM 142 O 1 1 3.395 6.549 -2.109 0.00 0.00 0 +ATOM 143 H 1 1 2.725 5.892 -1.796 0.00 0.00 0 +ATOM 144 H 1 1 3.249 6.437 -3.082 0.00 0.00 0 +ATOM 145 O 1 1 -5.718 -6.828 0.860 0.00 0.00 0 +ATOM 146 H 1 1 -6.522 -6.458 1.286 0.00 0.00 0 +ATOM 147 H 1 1 -5.824 -7.730 1.085 0.00 0.00 0 +ATOM 148 O 1 1 -3.733 -5.461 1.603 0.00 0.00 0 +ATOM 149 H 1 1 -4.522 -5.930 1.195 0.00 0.00 0 +ATOM 150 H 1 1 -2.986 -6.097 1.442 0.00 0.00 0 +ATOM 151 O 1 1 -5.736 -6.487 4.935 0.00 0.00 0 +ATOM 152 H 1 1 -5.627 -6.328 5.954 0.00 0.00 0 +ATOM 153 H 1 1 -6.532 -5.992 4.572 0.00 0.00 0 +ATOM 154 O 1 1 -3.517 -5.068 4.174 0.00 0.00 0 +ATOM 155 H 1 1 -3.539 -5.337 3.193 0.00 0.00 0 +ATOM 156 H 1 1 -4.310 -5.631 4.378 0.00 0.00 0 +ATOM 157 O 1 1 -3.534 -2.570 1.415 0.00 0.00 0 +ATOM 158 H 1 1 -3.224 -3.507 1.629 0.00 0.00 0 +ATOM 159 H 1 1 -2.665 -2.184 1.815 0.00 0.00 0 +ATOM 160 O 1 1 -5.863 -1.428 1.570 0.00 0.00 0 +ATOM 161 H 1 1 -4.997 -1.861 1.379 0.00 0.00 0 +ATOM 162 H 1 1 -5.717 -0.522 1.153 0.00 0.00 0 +ATOM 163 O 1 1 -3.372 -2.321 5.020 0.00 0.00 0 +ATOM 164 H 1 1 -3.380 -3.227 4.599 0.00 0.00 0 +ATOM 165 H 1 1 -2.389 -2.006 4.811 0.00 0.00 0 +ATOM 166 O 1 1 -5.772 -1.321 4.439 0.00 0.00 0 +ATOM 167 H 1 1 -5.688 -1.430 3.497 0.00 0.00 0 +ATOM 168 H 1 1 -4.867 -1.646 4.791 0.00 0.00 0 +ATOM 169 O 1 1 -1.396 -6.675 1.925 0.00 0.00 0 +ATOM 170 H 1 1 -0.526 -6.222 1.840 0.00 0.00 0 +ATOM 171 H 1 1 -1.104 -7.569 2.058 0.00 0.00 0 +ATOM 172 O 1 1 0.889 -5.548 1.798 0.00 0.00 0 +ATOM 173 H 1 1 1.022 -5.693 2.794 0.00 0.00 0 +ATOM 174 H 1 1 1.789 -5.964 1.646 0.00 0.00 0 +ATOM 175 O 1 1 -1.405 -6.131 5.041 0.00 0.00 0 +ATOM 176 H 1 1 -2.277 -5.711 4.928 0.00 0.00 0 +ATOM 177 H 1 1 -1.196 -6.596 4.183 0.00 0.00 0 +ATOM 178 O 1 1 1.114 -5.352 4.591 0.00 0.00 0 +ATOM 179 H 1 1 0.232 -5.704 4.843 0.00 0.00 0 +ATOM 180 H 1 1 1.082 -4.367 4.618 0.00 0.00 0 +ATOM 181 O 1 1 1.025 -2.915 1.284 0.00 0.00 0 +ATOM 182 H 1 1 1.085 -2.782 0.210 0.00 0.00 0 +ATOM 183 H 1 1 1.167 -3.957 1.342 0.00 0.00 0 +ATOM 184 O 1 1 -1.168 -1.681 1.954 0.00 0.00 0 +ATOM 185 H 1 1 -0.480 -2.204 1.564 0.00 0.00 0 +ATOM 186 H 1 1 -0.992 -0.775 1.681 0.00 0.00 0 +ATOM 187 O 1 1 1.021 -2.771 4.984 0.00 0.00 0 +ATOM 188 H 1 1 0.307 -2.185 4.785 0.00 0.00 0 +ATOM 189 H 1 1 1.747 -2.128 4.646 0.00 0.00 0 +ATOM 190 O 1 1 -1.188 -1.238 4.556 0.00 0.00 0 +ATOM 191 H 1 1 -1.098 -1.327 3.503 0.00 0.00 0 +ATOM 192 H 1 1 -1.192 -0.163 4.555 0.00 0.00 0 +ATOM 193 O 1 1 3.214 -6.595 1.450 0.00 0.00 0 +ATOM 194 H 1 1 4.122 -6.309 1.867 0.00 0.00 0 +ATOM 195 H 1 1 3.077 -7.533 1.612 0.00 0.00 0 +ATOM 196 O 1 1 5.785 -5.555 1.847 0.00 0.00 0 +ATOM 197 H 1 1 5.861 -5.391 2.811 0.00 0.00 0 +ATOM 198 H 1 1 5.949 -4.559 1.586 0.00 0.00 0 +ATOM 199 O 1 1 3.408 -6.276 4.917 0.00 0.00 0 +ATOM 200 H 1 1 2.499 -5.921 4.700 0.00 0.00 0 +ATOM 201 H 1 1 3.334 -7.223 4.644 0.00 0.00 0 +ATOM 202 O 1 1 5.599 -4.961 4.384 0.00 0.00 0 +ATOM 203 H 1 1 4.733 -5.504 4.575 0.00 0.00 0 +ATOM 204 H 1 1 5.419 -4.076 4.658 0.00 0.00 0 +ATOM 205 O 1 1 5.790 -2.952 1.437 0.00 0.00 0 +ATOM 206 H 1 1 6.693 -2.313 1.571 0.00 0.00 0 +ATOM 207 H 1 1 5.119 -2.268 1.554 0.00 0.00 0 +ATOM 208 O 1 1 3.226 -1.367 1.957 0.00 0.00 0 +ATOM 209 H 1 1 2.604 -2.059 1.618 0.00 0.00 0 +ATOM 210 H 1 1 2.886 -1.328 2.866 0.00 0.00 0 +ATOM 211 O 1 1 5.262 -2.214 4.757 0.00 0.00 0 +ATOM 212 H 1 1 5.407 -2.429 5.670 0.00 0.00 0 +ATOM 213 H 1 1 6.186 -1.885 4.534 0.00 0.00 0 +ATOM 214 O 1 1 2.958 -1.162 4.623 0.00 0.00 0 +ATOM 215 H 1 1 3.939 -1.465 4.736 0.00 0.00 0 +ATOM 216 H 1 1 3.086 -0.159 4.695 0.00 0.00 0 +ATOM 217 O 1 1 -5.569 1.231 1.247 0.00 0.00 0 +ATOM 218 H 1 1 -5.659 1.364 0.278 0.00 0.00 0 +ATOM 219 H 1 1 -6.378 1.668 1.565 0.00 0.00 0 +ATOM 220 O 1 1 -3.341 2.376 1.847 0.00 0.00 0 +ATOM 221 H 1 1 -4.113 1.798 1.571 0.00 0.00 0 +ATOM 222 H 1 1 -2.636 1.747 1.578 0.00 0.00 0 +ATOM 223 O 1 1 -5.697 1.299 4.720 0.00 0.00 0 +ATOM 224 H 1 1 -5.905 0.354 4.537 0.00 0.00 0 +ATOM 225 H 1 1 -6.589 1.769 4.488 0.00 0.00 0 +ATOM 226 O 1 1 -3.610 2.876 4.490 0.00 0.00 0 +ATOM 227 H 1 1 -3.486 2.603 3.540 0.00 0.00 0 +ATOM 228 H 1 1 -4.404 2.359 4.607 0.00 0.00 0 +ATOM 229 O 1 1 -3.585 4.930 1.615 0.00 0.00 0 +ATOM 230 H 1 1 -3.352 5.010 0.669 0.00 0.00 0 +ATOM 231 H 1 1 -3.532 3.951 1.742 0.00 0.00 0 +ATOM 232 O 1 1 -5.803 6.320 1.879 0.00 0.00 0 +ATOM 233 H 1 1 -5.005 5.874 1.555 0.00 0.00 0 +ATOM 234 H 1 1 -5.641 6.294 2.912 0.00 0.00 0 +ATOM 235 O 1 1 -3.106 5.205 5.184 0.00 0.00 0 +ATOM 236 H 1 1 -3.010 4.947 6.111 0.00 0.00 0 +ATOM 237 H 1 1 -3.504 4.398 4.810 0.00 0.00 0 +ATOM 238 O 1 1 -5.393 6.526 4.327 0.00 0.00 0 +ATOM 239 H 1 1 -5.614 7.426 4.788 0.00 0.00 0 +ATOM 240 H 1 1 -4.611 6.106 4.711 0.00 0.00 0 +ATOM 241 O 1 1 -1.279 0.804 1.362 0.00 0.00 0 +ATOM 242 H 1 1 -1.159 1.014 0.394 0.00 0.00 0 +ATOM 243 H 1 1 -0.452 1.375 1.663 0.00 0.00 0 +ATOM 244 O 1 1 0.855 2.330 1.647 0.00 0.00 0 +ATOM 245 H 1 1 0.819 2.422 2.703 0.00 0.00 0 +ATOM 246 H 1 1 1.654 1.806 1.486 0.00 0.00 0 +ATOM 247 O 1 1 -1.047 1.688 4.675 0.00 0.00 0 +ATOM 248 H 1 1 -1.674 2.387 4.488 0.00 0.00 0 +ATOM 249 H 1 1 -0.203 2.184 4.656 0.00 0.00 0 +ATOM 250 O 1 1 1.144 2.869 4.186 0.00 0.00 0 +ATOM 251 H 1 1 1.185 3.811 4.497 0.00 0.00 0 +ATOM 252 H 1 1 2.023 2.532 4.459 0.00 0.00 0 +ATOM 253 O 1 1 1.206 4.970 1.032 0.00 0.00 0 +ATOM 254 H 1 1 1.143 4.015 1.314 0.00 0.00 0 +ATOM 255 H 1 1 0.212 5.279 1.280 0.00 0.00 0 +ATOM 256 O 1 1 -1.166 6.054 1.918 0.00 0.00 0 +ATOM 257 H 1 1 -2.064 5.615 1.988 0.00 0.00 0 +ATOM 258 H 1 1 -1.088 6.174 2.906 0.00 0.00 0 +ATOM 259 O 1 1 1.447 5.301 5.222 0.00 0.00 0 +ATOM 260 H 1 1 1.766 5.186 6.066 0.00 0.00 0 +ATOM 261 H 1 1 2.093 5.956 4.898 0.00 0.00 0 +ATOM 262 O 1 1 -1.082 6.501 4.499 0.00 0.00 0 +ATOM 263 H 1 1 -1.883 6.041 4.813 0.00 0.00 0 +ATOM 264 H 1 1 -0.352 5.918 4.860 0.00 0.00 0 +ATOM 265 O 1 1 3.164 1.182 1.456 0.00 0.00 0 +ATOM 266 H 1 1 3.251 1.119 0.458 0.00 0.00 0 +ATOM 267 H 1 1 3.221 0.272 1.693 0.00 0.00 0 +ATOM 268 O 1 1 5.779 2.398 1.959 0.00 0.00 0 +ATOM 269 H 1 1 4.976 1.928 1.743 0.00 0.00 0 +ATOM 270 H 1 1 5.725 3.191 1.431 0.00 0.00 0 +ATOM 271 O 1 1 3.458 1.382 5.017 0.00 0.00 0 +ATOM 272 H 1 1 3.520 1.287 5.971 0.00 0.00 0 +ATOM 273 H 1 1 4.215 1.977 4.914 0.00 0.00 0 +ATOM 274 O 1 1 5.738 2.762 4.449 0.00 0.00 0 +ATOM 275 H 1 1 5.574 2.766 3.411 0.00 0.00 0 +ATOM 276 H 1 1 5.904 3.725 4.515 0.00 0.00 0 +ATOM 277 O 1 1 5.554 5.089 1.246 0.00 0.00 0 +ATOM 278 H 1 1 5.686 5.484 0.340 0.00 0.00 0 +ATOM 279 H 1 1 6.354 5.538 1.604 0.00 0.00 0 +ATOM 280 O 1 1 3.182 6.485 1.720 0.00 0.00 0 +ATOM 281 H 1 1 2.514 5.829 1.292 0.00 0.00 0 +ATOM 282 H 1 1 3.898 5.943 1.612 0.00 0.00 0 +ATOM 283 O 1 1 5.710 5.465 4.780 0.00 0.00 0 +ATOM 284 H 1 1 5.745 5.616 5.749 0.00 0.00 0 +ATOM 285 H 1 1 6.506 5.915 4.417 0.00 0.00 0 +ATOM 286 O 1 1 3.392 6.743 4.363 0.00 0.00 0 +ATOM 287 H 1 1 3.346 6.612 3.284 0.00 0.00 0 +ATOM 288 H 1 1 4.196 6.258 4.406 0.00 0.00 0 +END +TITLE Step: 370 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.516 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.500 -6.448 -4.995 0.00 0.00 0 +ATOM 2 H 1 1 -4.814 -5.883 -4.573 0.00 0.00 0 +ATOM 3 H 1 1 -6.368 -5.942 -4.605 0.00 0.00 0 +ATOM 4 O 1 1 -3.172 -4.826 -4.483 0.00 0.00 0 +ATOM 5 H 1 1 -3.109 -4.822 -3.526 0.00 0.00 0 +ATOM 6 H 1 1 -3.263 -3.889 -4.786 0.00 0.00 0 +ATOM 7 O 1 1 -5.364 -5.981 -1.500 0.00 0.00 0 +ATOM 8 H 1 1 -6.329 -5.670 -1.764 0.00 0.00 0 +ATOM 9 H 1 1 -5.571 -6.249 -0.580 0.00 0.00 0 +ATOM 10 O 1 1 -2.997 -5.150 -1.889 0.00 0.00 0 +ATOM 11 H 1 1 -3.897 -5.595 -1.851 0.00 0.00 0 +ATOM 12 H 1 1 -3.257 -4.252 -1.559 0.00 0.00 0 +ATOM 13 O 1 1 -3.382 -2.207 -4.928 0.00 0.00 0 +ATOM 14 H 1 1 -2.421 -1.882 -4.778 0.00 0.00 0 +ATOM 15 H 1 1 -3.368 -2.201 -5.879 0.00 0.00 0 +ATOM 16 O 1 1 -5.937 -1.327 -4.608 0.00 0.00 0 +ATOM 17 H 1 1 -5.035 -1.688 -4.675 0.00 0.00 0 +ATOM 18 H 1 1 -5.850 -1.215 -3.500 0.00 0.00 0 +ATOM 19 O 1 1 -3.321 -2.568 -1.196 0.00 0.00 0 +ATOM 20 H 1 1 -2.540 -2.054 -1.412 0.00 0.00 0 +ATOM 21 H 1 1 -3.247 -2.585 -0.237 0.00 0.00 0 +ATOM 22 O 1 1 -5.713 -1.137 -2.061 0.00 0.00 0 +ATOM 23 H 1 1 -4.945 -1.731 -1.721 0.00 0.00 0 +ATOM 24 H 1 1 -6.472 -1.814 -1.782 0.00 0.00 0 +ATOM 25 O 1 1 -1.277 -6.671 -5.023 0.00 0.00 0 +ATOM 26 H 1 1 -2.051 -6.096 -4.837 0.00 0.00 0 +ATOM 27 H 1 1 -1.249 -6.516 -6.071 0.00 0.00 0 +ATOM 28 O 1 1 0.879 -5.084 -4.476 0.00 0.00 0 +ATOM 29 H 1 1 0.163 -5.724 -4.764 0.00 0.00 0 +ATOM 30 H 1 1 0.958 -5.296 -3.534 0.00 0.00 0 +ATOM 31 O 1 1 -1.082 -6.687 -1.022 0.00 0.00 0 +ATOM 32 H 1 1 -1.732 -6.029 -1.346 0.00 0.00 0 +ATOM 33 H 1 1 -1.257 -6.591 -0.128 0.00 0.00 0 +ATOM 34 O 1 1 1.058 -5.226 -1.988 0.00 0.00 0 +ATOM 35 H 1 1 0.369 -5.765 -1.552 0.00 0.00 0 +ATOM 36 H 1 1 1.813 -5.655 -1.715 0.00 0.00 0 +ATOM 37 O 1 1 1.272 -2.691 -4.887 0.00 0.00 0 +ATOM 38 H 1 1 1.213 -3.723 -4.729 0.00 0.00 0 +ATOM 39 H 1 1 1.169 -2.707 -5.860 0.00 0.00 0 +ATOM 40 O 1 1 -1.026 -1.163 -4.432 0.00 0.00 0 +ATOM 41 H 1 1 -0.186 -1.564 -4.670 0.00 0.00 0 +ATOM 42 H 1 1 -0.899 -1.217 -3.378 0.00 0.00 0 +ATOM 43 O 1 1 1.209 -2.694 -1.337 0.00 0.00 0 +ATOM 44 H 1 1 1.257 -3.497 -1.915 0.00 0.00 0 +ATOM 45 H 1 1 2.028 -2.207 -1.661 0.00 0.00 0 +ATOM 46 O 1 1 -0.850 -1.348 -1.914 0.00 0.00 0 +ATOM 47 H 1 1 -0.125 -1.882 -1.454 0.00 0.00 0 +ATOM 48 H 1 1 -0.617 -0.491 -1.562 0.00 0.00 0 +ATOM 49 O 1 1 3.405 -6.284 -4.954 0.00 0.00 0 +ATOM 50 H 1 1 2.562 -5.826 -4.901 0.00 0.00 0 +ATOM 51 H 1 1 3.392 -6.438 -5.950 0.00 0.00 0 +ATOM 52 O 1 1 5.808 -5.463 -4.328 0.00 0.00 0 +ATOM 53 H 1 1 4.961 -5.784 -4.583 0.00 0.00 0 +ATOM 54 H 1 1 5.648 -4.502 -4.509 0.00 0.00 0 +ATOM 55 O 1 1 3.511 -6.443 -1.353 0.00 0.00 0 +ATOM 56 H 1 1 3.484 -7.352 -1.601 0.00 0.00 0 +ATOM 57 H 1 1 3.484 -6.497 -0.403 0.00 0.00 0 +ATOM 58 O 1 1 5.771 -5.402 -1.889 0.00 0.00 0 +ATOM 59 H 1 1 5.846 -5.454 -2.949 0.00 0.00 0 +ATOM 60 H 1 1 4.859 -5.803 -1.788 0.00 0.00 0 +ATOM 61 O 1 1 5.590 -2.832 -5.129 0.00 0.00 0 +ATOM 62 H 1 1 6.423 -2.270 -4.985 0.00 0.00 0 +ATOM 63 H 1 1 4.928 -2.271 -4.725 0.00 0.00 0 +ATOM 64 O 1 1 3.575 -1.221 -4.220 0.00 0.00 0 +ATOM 65 H 1 1 2.730 -1.567 -4.445 0.00 0.00 0 +ATOM 66 H 1 1 3.404 -1.529 -3.265 0.00 0.00 0 +ATOM 67 O 1 1 6.070 -2.854 -1.326 0.00 0.00 0 +ATOM 68 H 1 1 6.030 -3.873 -1.288 0.00 0.00 0 +ATOM 69 H 1 1 5.763 -2.692 -0.392 0.00 0.00 0 +ATOM 70 O 1 1 3.478 -1.517 -1.753 0.00 0.00 0 +ATOM 71 H 1 1 4.297 -1.857 -1.725 0.00 0.00 0 +ATOM 72 H 1 1 3.531 -0.472 -1.628 0.00 0.00 0 +ATOM 73 O 1 1 -5.838 1.284 -5.154 0.00 0.00 0 +ATOM 74 H 1 1 -5.885 0.279 -4.971 0.00 0.00 0 +ATOM 75 H 1 1 -5.844 1.249 -6.190 0.00 0.00 0 +ATOM 76 O 1 1 -3.753 2.892 -4.219 0.00 0.00 0 +ATOM 77 H 1 1 -4.458 2.474 -4.711 0.00 0.00 0 +ATOM 78 H 1 1 -3.025 2.324 -4.602 0.00 0.00 0 +ATOM 79 O 1 1 -5.784 1.518 -1.301 0.00 0.00 0 +ATOM 80 H 1 1 -5.784 0.648 -1.791 0.00 0.00 0 +ATOM 81 H 1 1 -6.627 1.936 -1.557 0.00 0.00 0 +ATOM 82 O 1 1 -3.150 2.709 -1.619 0.00 0.00 0 +ATOM 83 H 1 1 -3.357 2.794 -2.544 0.00 0.00 0 +ATOM 84 H 1 1 -4.009 2.367 -1.409 0.00 0.00 0 +ATOM 85 O 1 1 -3.148 5.347 -4.588 0.00 0.00 0 +ATOM 86 H 1 1 -3.611 4.445 -4.360 0.00 0.00 0 +ATOM 87 H 1 1 -4.146 5.777 -4.549 0.00 0.00 0 +ATOM 88 O 1 1 -5.347 6.605 -4.461 0.00 0.00 0 +ATOM 89 H 1 1 -5.295 7.580 -4.944 0.00 0.00 0 +ATOM 90 H 1 1 -5.331 6.879 -3.436 0.00 0.00 0 +ATOM 91 O 1 1 -3.329 5.292 -0.999 0.00 0.00 0 +ATOM 92 H 1 1 -3.138 4.334 -1.283 0.00 0.00 0 +ATOM 93 H 1 1 -2.466 5.714 -1.462 0.00 0.00 0 +ATOM 94 O 1 1 -5.184 6.893 -1.890 0.00 0.00 0 +ATOM 95 H 1 1 -5.098 7.834 -1.631 0.00 0.00 0 +ATOM 96 H 1 1 -4.499 6.485 -1.399 0.00 0.00 0 +ATOM 97 O 1 1 -1.769 1.355 -5.140 0.00 0.00 0 +ATOM 98 H 1 1 -1.553 0.366 -4.886 0.00 0.00 0 +ATOM 99 H 1 1 -1.697 1.356 -6.137 0.00 0.00 0 +ATOM 100 O 1 1 1.074 2.395 -4.586 0.00 0.00 0 +ATOM 101 H 1 1 0.196 2.223 -5.019 0.00 0.00 0 +ATOM 102 H 1 1 1.048 3.442 -4.511 0.00 0.00 0 +ATOM 103 O 1 1 -0.782 1.141 -1.270 0.00 0.00 0 +ATOM 104 H 1 1 -1.475 1.754 -1.472 0.00 0.00 0 +ATOM 105 H 1 1 -0.033 1.592 -1.734 0.00 0.00 0 +ATOM 106 O 1 1 1.622 2.304 -2.046 0.00 0.00 0 +ATOM 107 H 1 1 1.445 2.496 -2.997 0.00 0.00 0 +ATOM 108 H 1 1 1.731 3.281 -1.823 0.00 0.00 0 +ATOM 109 O 1 1 1.016 4.866 -4.523 0.00 0.00 0 +ATOM 110 H 1 1 0.277 5.506 -4.459 0.00 0.00 0 +ATOM 111 H 1 1 1.688 5.473 -4.318 0.00 0.00 0 +ATOM 112 O 1 1 -0.998 6.595 -4.293 0.00 0.00 0 +ATOM 113 H 1 1 -1.227 7.511 -4.637 0.00 0.00 0 +ATOM 114 H 1 1 -1.892 6.073 -4.495 0.00 0.00 0 +ATOM 115 O 1 1 1.369 5.007 -1.577 0.00 0.00 0 +ATOM 116 H 1 1 0.511 5.441 -1.760 0.00 0.00 0 +ATOM 117 H 1 1 1.246 5.041 -0.572 0.00 0.00 0 +ATOM 118 O 1 1 -0.946 6.424 -1.730 0.00 0.00 0 +ATOM 119 H 1 1 -1.019 7.521 -1.597 0.00 0.00 0 +ATOM 120 H 1 1 -0.830 6.410 -2.764 0.00 0.00 0 +ATOM 121 O 1 1 3.637 1.365 -4.845 0.00 0.00 0 +ATOM 122 H 1 1 3.520 0.401 -4.482 0.00 0.00 0 +ATOM 123 H 1 1 2.755 1.687 -4.820 0.00 0.00 0 +ATOM 124 O 1 1 5.662 2.965 -4.327 0.00 0.00 0 +ATOM 125 H 1 1 6.231 2.148 -4.546 0.00 0.00 0 +ATOM 126 H 1 1 4.782 2.560 -4.534 0.00 0.00 0 +ATOM 127 O 1 1 3.514 1.002 -1.232 0.00 0.00 0 +ATOM 128 H 1 1 2.625 1.512 -1.546 0.00 0.00 0 +ATOM 129 H 1 1 4.036 1.941 -1.325 0.00 0.00 0 +ATOM 130 O 1 1 5.343 2.919 -1.726 0.00 0.00 0 +ATOM 131 H 1 1 5.573 3.065 -2.663 0.00 0.00 0 +ATOM 132 H 1 1 5.495 3.833 -1.479 0.00 0.00 0 +ATOM 133 O 1 1 5.706 5.544 -5.125 0.00 0.00 0 +ATOM 134 H 1 1 6.498 5.901 -4.617 0.00 0.00 0 +ATOM 135 H 1 1 5.783 4.576 -4.802 0.00 0.00 0 +ATOM 136 O 1 1 3.339 6.489 -4.541 0.00 0.00 0 +ATOM 137 H 1 1 3.391 7.378 -4.843 0.00 0.00 0 +ATOM 138 H 1 1 4.190 6.212 -4.834 0.00 0.00 0 +ATOM 139 O 1 1 5.964 5.741 -1.138 0.00 0.00 0 +ATOM 140 H 1 1 6.816 6.180 -1.411 0.00 0.00 0 +ATOM 141 H 1 1 5.214 6.257 -1.536 0.00 0.00 0 +ATOM 142 O 1 1 3.392 6.536 -2.109 0.00 0.00 0 +ATOM 143 H 1 1 2.704 5.918 -1.786 0.00 0.00 0 +ATOM 144 H 1 1 3.167 6.468 -3.089 0.00 0.00 0 +ATOM 145 O 1 1 -5.707 -6.818 0.855 0.00 0.00 0 +ATOM 146 H 1 1 -6.542 -6.502 1.324 0.00 0.00 0 +ATOM 147 H 1 1 -5.800 -7.769 1.039 0.00 0.00 0 +ATOM 148 O 1 1 -3.729 -5.467 1.592 0.00 0.00 0 +ATOM 149 H 1 1 -4.555 -5.944 1.254 0.00 0.00 0 +ATOM 150 H 1 1 -2.941 -6.110 1.463 0.00 0.00 0 +ATOM 151 O 1 1 -5.730 -6.476 4.909 0.00 0.00 0 +ATOM 152 H 1 1 -5.648 -6.328 5.963 0.00 0.00 0 +ATOM 153 H 1 1 -6.534 -5.923 4.542 0.00 0.00 0 +ATOM 154 O 1 1 -3.524 -5.072 4.176 0.00 0.00 0 +ATOM 155 H 1 1 -3.571 -5.279 3.176 0.00 0.00 0 +ATOM 156 H 1 1 -4.256 -5.665 4.449 0.00 0.00 0 +ATOM 157 O 1 1 -3.543 -2.562 1.419 0.00 0.00 0 +ATOM 158 H 1 1 -3.265 -3.572 1.602 0.00 0.00 0 +ATOM 159 H 1 1 -2.735 -2.177 1.781 0.00 0.00 0 +ATOM 160 O 1 1 -5.865 -1.414 1.574 0.00 0.00 0 +ATOM 161 H 1 1 -4.970 -1.873 1.381 0.00 0.00 0 +ATOM 162 H 1 1 -5.725 -0.564 1.177 0.00 0.00 0 +ATOM 163 O 1 1 -3.359 -2.322 5.035 0.00 0.00 0 +ATOM 164 H 1 1 -3.351 -3.250 4.637 0.00 0.00 0 +ATOM 165 H 1 1 -2.344 -2.054 4.890 0.00 0.00 0 +ATOM 166 O 1 1 -5.785 -1.333 4.431 0.00 0.00 0 +ATOM 167 H 1 1 -5.657 -1.396 3.497 0.00 0.00 0 +ATOM 168 H 1 1 -4.831 -1.697 4.858 0.00 0.00 0 +ATOM 169 O 1 1 -1.377 -6.663 1.910 0.00 0.00 0 +ATOM 170 H 1 1 -0.460 -6.243 1.827 0.00 0.00 0 +ATOM 171 H 1 1 -1.079 -7.606 2.037 0.00 0.00 0 +ATOM 172 O 1 1 0.885 -5.558 1.807 0.00 0.00 0 +ATOM 173 H 1 1 0.934 -5.675 2.775 0.00 0.00 0 +ATOM 174 H 1 1 1.780 -5.963 1.631 0.00 0.00 0 +ATOM 175 O 1 1 -1.394 -6.132 5.038 0.00 0.00 0 +ATOM 176 H 1 1 -2.308 -5.680 4.956 0.00 0.00 0 +ATOM 177 H 1 1 -1.262 -6.589 4.218 0.00 0.00 0 +ATOM 178 O 1 1 1.110 -5.354 4.572 0.00 0.00 0 +ATOM 179 H 1 1 0.199 -5.685 4.829 0.00 0.00 0 +ATOM 180 H 1 1 1.071 -4.364 4.625 0.00 0.00 0 +ATOM 181 O 1 1 1.018 -2.905 1.280 0.00 0.00 0 +ATOM 182 H 1 1 1.124 -2.707 0.257 0.00 0.00 0 +ATOM 183 H 1 1 1.145 -3.937 1.376 0.00 0.00 0 +ATOM 184 O 1 1 -1.188 -1.685 1.959 0.00 0.00 0 +ATOM 185 H 1 1 -0.405 -2.136 1.639 0.00 0.00 0 +ATOM 186 H 1 1 -1.056 -0.771 1.702 0.00 0.00 0 +ATOM 187 O 1 1 1.017 -2.773 4.986 0.00 0.00 0 +ATOM 188 H 1 1 0.234 -2.117 4.798 0.00 0.00 0 +ATOM 189 H 1 1 1.705 -2.097 4.693 0.00 0.00 0 +ATOM 190 O 1 1 -1.199 -1.234 4.544 0.00 0.00 0 +ATOM 191 H 1 1 -1.092 -1.363 3.494 0.00 0.00 0 +ATOM 192 H 1 1 -1.124 -0.267 4.595 0.00 0.00 0 +ATOM 193 O 1 1 3.215 -6.606 1.455 0.00 0.00 0 +ATOM 194 H 1 1 4.134 -6.342 1.817 0.00 0.00 0 +ATOM 195 H 1 1 3.076 -7.558 1.548 0.00 0.00 0 +ATOM 196 O 1 1 5.790 -5.539 1.848 0.00 0.00 0 +ATOM 197 H 1 1 5.846 -5.418 2.817 0.00 0.00 0 +ATOM 198 H 1 1 5.950 -4.592 1.581 0.00 0.00 0 +ATOM 199 O 1 1 3.418 -6.288 4.912 0.00 0.00 0 +ATOM 200 H 1 1 2.471 -5.964 4.796 0.00 0.00 0 +ATOM 201 H 1 1 3.317 -7.216 4.641 0.00 0.00 0 +ATOM 202 O 1 1 5.613 -4.966 4.388 0.00 0.00 0 +ATOM 203 H 1 1 4.758 -5.477 4.605 0.00 0.00 0 +ATOM 204 H 1 1 5.395 -4.016 4.653 0.00 0.00 0 +ATOM 205 O 1 1 5.781 -2.946 1.437 0.00 0.00 0 +ATOM 206 H 1 1 6.664 -2.393 1.557 0.00 0.00 0 +ATOM 207 H 1 1 5.075 -2.318 1.652 0.00 0.00 0 +ATOM 208 O 1 1 3.229 -1.345 1.954 0.00 0.00 0 +ATOM 209 H 1 1 2.609 -2.048 1.648 0.00 0.00 0 +ATOM 210 H 1 1 2.870 -1.237 2.895 0.00 0.00 0 +ATOM 211 O 1 1 5.261 -2.220 4.745 0.00 0.00 0 +ATOM 212 H 1 1 5.435 -2.466 5.620 0.00 0.00 0 +ATOM 213 H 1 1 6.188 -1.910 4.545 0.00 0.00 0 +ATOM 214 O 1 1 2.949 -1.150 4.618 0.00 0.00 0 +ATOM 215 H 1 1 3.922 -1.535 4.725 0.00 0.00 0 +ATOM 216 H 1 1 3.177 -0.149 4.669 0.00 0.00 0 +ATOM 217 O 1 1 -5.574 1.220 1.257 0.00 0.00 0 +ATOM 218 H 1 1 -5.699 1.343 0.280 0.00 0.00 0 +ATOM 219 H 1 1 -6.384 1.653 1.516 0.00 0.00 0 +ATOM 220 O 1 1 -3.337 2.372 1.848 0.00 0.00 0 +ATOM 221 H 1 1 -4.115 1.847 1.600 0.00 0.00 0 +ATOM 222 H 1 1 -2.613 1.776 1.596 0.00 0.00 0 +ATOM 223 O 1 1 -5.694 1.291 4.719 0.00 0.00 0 +ATOM 224 H 1 1 -5.864 0.345 4.540 0.00 0.00 0 +ATOM 225 H 1 1 -6.504 1.718 4.487 0.00 0.00 0 +ATOM 226 O 1 1 -3.620 2.862 4.489 0.00 0.00 0 +ATOM 227 H 1 1 -3.442 2.693 3.471 0.00 0.00 0 +ATOM 228 H 1 1 -4.448 2.401 4.550 0.00 0.00 0 +ATOM 229 O 1 1 -3.577 4.934 1.621 0.00 0.00 0 +ATOM 230 H 1 1 -3.394 4.994 0.633 0.00 0.00 0 +ATOM 231 H 1 1 -3.584 3.913 1.759 0.00 0.00 0 +ATOM 232 O 1 1 -5.819 6.300 1.892 0.00 0.00 0 +ATOM 233 H 1 1 -5.006 5.836 1.547 0.00 0.00 0 +ATOM 234 H 1 1 -5.689 6.307 2.888 0.00 0.00 0 +ATOM 235 O 1 1 -3.098 5.211 5.185 0.00 0.00 0 +ATOM 236 H 1 1 -3.074 4.949 6.113 0.00 0.00 0 +ATOM 237 H 1 1 -3.575 4.380 4.820 0.00 0.00 0 +ATOM 238 O 1 1 -5.391 6.527 4.345 0.00 0.00 0 +ATOM 239 H 1 1 -5.560 7.387 4.777 0.00 0.00 0 +ATOM 240 H 1 1 -4.578 6.100 4.600 0.00 0.00 0 +ATOM 241 O 1 1 -1.278 0.816 1.356 0.00 0.00 0 +ATOM 242 H 1 1 -1.078 1.049 0.474 0.00 0.00 0 +ATOM 243 H 1 1 -0.520 1.314 1.539 0.00 0.00 0 +ATOM 244 O 1 1 0.849 2.340 1.642 0.00 0.00 0 +ATOM 245 H 1 1 0.762 2.466 2.668 0.00 0.00 0 +ATOM 246 H 1 1 1.683 1.901 1.528 0.00 0.00 0 +ATOM 247 O 1 1 -1.081 1.701 4.668 0.00 0.00 0 +ATOM 248 H 1 1 -1.751 2.326 4.436 0.00 0.00 0 +ATOM 249 H 1 1 -0.185 2.125 4.651 0.00 0.00 0 +ATOM 250 O 1 1 1.132 2.869 4.192 0.00 0.00 0 +ATOM 251 H 1 1 1.144 3.831 4.481 0.00 0.00 0 +ATOM 252 H 1 1 1.975 2.491 4.441 0.00 0.00 0 +ATOM 253 O 1 1 1.184 4.966 1.039 0.00 0.00 0 +ATOM 254 H 1 1 1.104 4.024 1.287 0.00 0.00 0 +ATOM 255 H 1 1 0.296 5.334 1.273 0.00 0.00 0 +ATOM 256 O 1 1 -1.162 6.066 1.924 0.00 0.00 0 +ATOM 257 H 1 1 -2.031 5.637 1.930 0.00 0.00 0 +ATOM 258 H 1 1 -1.108 6.135 2.978 0.00 0.00 0 +ATOM 259 O 1 1 1.436 5.298 5.223 0.00 0.00 0 +ATOM 260 H 1 1 1.732 5.229 6.102 0.00 0.00 0 +ATOM 261 H 1 1 2.189 5.999 4.910 0.00 0.00 0 +ATOM 262 O 1 1 -1.061 6.517 4.481 0.00 0.00 0 +ATOM 263 H 1 1 -1.870 5.982 4.845 0.00 0.00 0 +ATOM 264 H 1 1 -0.381 5.988 4.923 0.00 0.00 0 +ATOM 265 O 1 1 3.176 1.193 1.446 0.00 0.00 0 +ATOM 266 H 1 1 3.265 1.048 0.458 0.00 0.00 0 +ATOM 267 H 1 1 3.146 0.215 1.712 0.00 0.00 0 +ATOM 268 O 1 1 5.785 2.385 1.973 0.00 0.00 0 +ATOM 269 H 1 1 4.962 1.910 1.797 0.00 0.00 0 +ATOM 270 H 1 1 5.737 3.199 1.406 0.00 0.00 0 +ATOM 271 O 1 1 3.455 1.357 5.004 0.00 0.00 0 +ATOM 272 H 1 1 3.521 1.228 6.017 0.00 0.00 0 +ATOM 273 H 1 1 4.195 1.964 4.882 0.00 0.00 0 +ATOM 274 O 1 1 5.749 2.780 4.463 0.00 0.00 0 +ATOM 275 H 1 1 5.639 2.699 3.413 0.00 0.00 0 +ATOM 276 H 1 1 5.916 3.724 4.575 0.00 0.00 0 +ATOM 277 O 1 1 5.574 5.086 1.227 0.00 0.00 0 +ATOM 278 H 1 1 5.783 5.461 0.334 0.00 0.00 0 +ATOM 279 H 1 1 6.381 5.549 1.583 0.00 0.00 0 +ATOM 280 O 1 1 3.185 6.488 1.705 0.00 0.00 0 +ATOM 281 H 1 1 2.571 5.839 1.430 0.00 0.00 0 +ATOM 282 H 1 1 3.952 5.917 1.596 0.00 0.00 0 +ATOM 283 O 1 1 5.691 5.479 4.765 0.00 0.00 0 +ATOM 284 H 1 1 5.789 5.623 5.776 0.00 0.00 0 +ATOM 285 H 1 1 6.472 5.865 4.448 0.00 0.00 0 +ATOM 286 O 1 1 3.382 6.733 4.342 0.00 0.00 0 +ATOM 287 H 1 1 3.316 6.599 3.348 0.00 0.00 0 +ATOM 288 H 1 1 4.196 6.233 4.461 0.00 0.00 0 +END +TITLE Step: 380 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.515 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.494 -6.457 -4.994 0.00 0.00 0 +ATOM 2 H 1 1 -4.847 -5.882 -4.617 0.00 0.00 0 +ATOM 3 H 1 1 -6.322 -6.000 -4.657 0.00 0.00 0 +ATOM 4 O 1 1 -3.178 -4.834 -4.492 0.00 0.00 0 +ATOM 5 H 1 1 -3.036 -4.757 -3.495 0.00 0.00 0 +ATOM 6 H 1 1 -3.238 -3.899 -4.754 0.00 0.00 0 +ATOM 7 O 1 1 -5.384 -5.992 -1.497 0.00 0.00 0 +ATOM 8 H 1 1 -6.249 -5.671 -1.615 0.00 0.00 0 +ATOM 9 H 1 1 -5.513 -6.289 -0.495 0.00 0.00 0 +ATOM 10 O 1 1 -2.989 -5.131 -1.909 0.00 0.00 0 +ATOM 11 H 1 1 -3.893 -5.650 -1.843 0.00 0.00 0 +ATOM 12 H 1 1 -3.237 -4.252 -1.551 0.00 0.00 0 +ATOM 13 O 1 1 -3.388 -2.210 -4.928 0.00 0.00 0 +ATOM 14 H 1 1 -2.451 -1.924 -4.721 0.00 0.00 0 +ATOM 15 H 1 1 -3.351 -2.177 -5.945 0.00 0.00 0 +ATOM 16 O 1 1 -5.947 -1.298 -4.593 0.00 0.00 0 +ATOM 17 H 1 1 -5.057 -1.669 -4.712 0.00 0.00 0 +ATOM 18 H 1 1 -5.828 -1.177 -3.635 0.00 0.00 0 +ATOM 19 O 1 1 -3.321 -2.547 -1.202 0.00 0.00 0 +ATOM 20 H 1 1 -2.549 -2.034 -1.438 0.00 0.00 0 +ATOM 21 H 1 1 -3.314 -2.580 -0.226 0.00 0.00 0 +ATOM 22 O 1 1 -5.717 -1.132 -2.070 0.00 0.00 0 +ATOM 23 H 1 1 -4.981 -1.641 -1.743 0.00 0.00 0 +ATOM 24 H 1 1 -6.490 -1.743 -1.772 0.00 0.00 0 +ATOM 25 O 1 1 -1.279 -6.679 -5.030 0.00 0.00 0 +ATOM 26 H 1 1 -2.030 -6.019 -4.836 0.00 0.00 0 +ATOM 27 H 1 1 -1.288 -6.551 -6.061 0.00 0.00 0 +ATOM 28 O 1 1 0.870 -5.093 -4.472 0.00 0.00 0 +ATOM 29 H 1 1 0.172 -5.647 -4.743 0.00 0.00 0 +ATOM 30 H 1 1 0.966 -5.200 -3.492 0.00 0.00 0 +ATOM 31 O 1 1 -1.079 -6.687 -1.019 0.00 0.00 0 +ATOM 32 H 1 1 -1.802 -6.043 -1.313 0.00 0.00 0 +ATOM 33 H 1 1 -1.237 -6.652 -0.023 0.00 0.00 0 +ATOM 34 O 1 1 1.056 -5.218 -1.981 0.00 0.00 0 +ATOM 35 H 1 1 0.343 -5.739 -1.464 0.00 0.00 0 +ATOM 36 H 1 1 1.883 -5.772 -1.725 0.00 0.00 0 +ATOM 37 O 1 1 1.253 -2.696 -4.907 0.00 0.00 0 +ATOM 38 H 1 1 1.179 -3.709 -4.756 0.00 0.00 0 +ATOM 39 H 1 1 1.142 -2.694 -5.855 0.00 0.00 0 +ATOM 40 O 1 1 -1.017 -1.166 -4.420 0.00 0.00 0 +ATOM 41 H 1 1 -0.178 -1.541 -4.649 0.00 0.00 0 +ATOM 42 H 1 1 -0.912 -1.155 -3.402 0.00 0.00 0 +ATOM 43 O 1 1 1.217 -2.682 -1.337 0.00 0.00 0 +ATOM 44 H 1 1 1.299 -3.495 -1.934 0.00 0.00 0 +ATOM 45 H 1 1 2.030 -2.234 -1.605 0.00 0.00 0 +ATOM 46 O 1 1 -0.864 -1.357 -1.901 0.00 0.00 0 +ATOM 47 H 1 1 -0.125 -1.804 -1.534 0.00 0.00 0 +ATOM 48 H 1 1 -0.660 -0.465 -1.589 0.00 0.00 0 +ATOM 49 O 1 1 3.410 -6.263 -4.960 0.00 0.00 0 +ATOM 50 H 1 1 2.567 -5.853 -4.928 0.00 0.00 0 +ATOM 51 H 1 1 3.379 -6.488 -5.883 0.00 0.00 0 +ATOM 52 O 1 1 5.819 -5.473 -4.323 0.00 0.00 0 +ATOM 53 H 1 1 4.984 -5.854 -4.633 0.00 0.00 0 +ATOM 54 H 1 1 5.638 -4.492 -4.593 0.00 0.00 0 +ATOM 55 O 1 1 3.527 -6.465 -1.333 0.00 0.00 0 +ATOM 56 H 1 1 3.448 -7.385 -1.550 0.00 0.00 0 +ATOM 57 H 1 1 3.538 -6.484 -0.369 0.00 0.00 0 +ATOM 58 O 1 1 5.769 -5.408 -1.892 0.00 0.00 0 +ATOM 59 H 1 1 5.836 -5.443 -2.976 0.00 0.00 0 +ATOM 60 H 1 1 4.861 -5.815 -1.747 0.00 0.00 0 +ATOM 61 O 1 1 5.591 -2.817 -5.146 0.00 0.00 0 +ATOM 62 H 1 1 6.448 -2.170 -5.013 0.00 0.00 0 +ATOM 63 H 1 1 4.896 -2.249 -4.637 0.00 0.00 0 +ATOM 64 O 1 1 3.572 -1.215 -4.214 0.00 0.00 0 +ATOM 65 H 1 1 2.668 -1.616 -4.497 0.00 0.00 0 +ATOM 66 H 1 1 3.539 -1.528 -3.258 0.00 0.00 0 +ATOM 67 O 1 1 6.081 -2.855 -1.325 0.00 0.00 0 +ATOM 68 H 1 1 6.051 -3.884 -1.306 0.00 0.00 0 +ATOM 69 H 1 1 5.780 -2.673 -0.418 0.00 0.00 0 +ATOM 70 O 1 1 3.474 -1.517 -1.761 0.00 0.00 0 +ATOM 71 H 1 1 4.414 -1.880 -1.681 0.00 0.00 0 +ATOM 72 H 1 1 3.577 -0.475 -1.616 0.00 0.00 0 +ATOM 73 O 1 1 -5.831 1.265 -5.158 0.00 0.00 0 +ATOM 74 H 1 1 -5.915 0.264 -4.954 0.00 0.00 0 +ATOM 75 H 1 1 -5.817 1.298 -6.123 0.00 0.00 0 +ATOM 76 O 1 1 -3.762 2.904 -4.196 0.00 0.00 0 +ATOM 77 H 1 1 -4.453 2.441 -4.648 0.00 0.00 0 +ATOM 78 H 1 1 -3.023 2.297 -4.515 0.00 0.00 0 +ATOM 79 O 1 1 -5.800 1.527 -1.304 0.00 0.00 0 +ATOM 80 H 1 1 -5.773 0.609 -1.730 0.00 0.00 0 +ATOM 81 H 1 1 -6.615 1.924 -1.591 0.00 0.00 0 +ATOM 82 O 1 1 -3.142 2.717 -1.619 0.00 0.00 0 +ATOM 83 H 1 1 -3.295 2.914 -2.605 0.00 0.00 0 +ATOM 84 H 1 1 -4.036 2.389 -1.413 0.00 0.00 0 +ATOM 85 O 1 1 -3.137 5.336 -4.582 0.00 0.00 0 +ATOM 86 H 1 1 -3.577 4.526 -4.361 0.00 0.00 0 +ATOM 87 H 1 1 -4.069 5.761 -4.542 0.00 0.00 0 +ATOM 88 O 1 1 -5.342 6.597 -4.476 0.00 0.00 0 +ATOM 89 H 1 1 -5.273 7.523 -4.869 0.00 0.00 0 +ATOM 90 H 1 1 -5.322 6.881 -3.533 0.00 0.00 0 +ATOM 91 O 1 1 -3.309 5.293 -0.978 0.00 0.00 0 +ATOM 92 H 1 1 -3.151 4.376 -1.296 0.00 0.00 0 +ATOM 93 H 1 1 -2.502 5.647 -1.420 0.00 0.00 0 +ATOM 94 O 1 1 -5.174 6.891 -1.902 0.00 0.00 0 +ATOM 95 H 1 1 -5.125 7.901 -1.616 0.00 0.00 0 +ATOM 96 H 1 1 -4.455 6.498 -1.320 0.00 0.00 0 +ATOM 97 O 1 1 -1.767 1.358 -5.154 0.00 0.00 0 +ATOM 98 H 1 1 -1.548 0.405 -4.888 0.00 0.00 0 +ATOM 99 H 1 1 -1.663 1.295 -6.179 0.00 0.00 0 +ATOM 100 O 1 1 1.082 2.397 -4.568 0.00 0.00 0 +ATOM 101 H 1 1 0.249 2.164 -5.015 0.00 0.00 0 +ATOM 102 H 1 1 1.079 3.408 -4.468 0.00 0.00 0 +ATOM 103 O 1 1 -0.769 1.116 -1.276 0.00 0.00 0 +ATOM 104 H 1 1 -1.479 1.731 -1.490 0.00 0.00 0 +ATOM 105 H 1 1 -0.019 1.567 -1.679 0.00 0.00 0 +ATOM 106 O 1 1 1.612 2.293 -2.068 0.00 0.00 0 +ATOM 107 H 1 1 1.392 2.462 -3.011 0.00 0.00 0 +ATOM 108 H 1 1 1.736 3.259 -1.774 0.00 0.00 0 +ATOM 109 O 1 1 1.023 4.867 -4.527 0.00 0.00 0 +ATOM 110 H 1 1 0.241 5.558 -4.503 0.00 0.00 0 +ATOM 111 H 1 1 1.756 5.494 -4.353 0.00 0.00 0 +ATOM 112 O 1 1 -0.990 6.589 -4.272 0.00 0.00 0 +ATOM 113 H 1 1 -1.264 7.522 -4.651 0.00 0.00 0 +ATOM 114 H 1 1 -1.869 6.088 -4.508 0.00 0.00 0 +ATOM 115 O 1 1 1.375 5.012 -1.558 0.00 0.00 0 +ATOM 116 H 1 1 0.500 5.405 -1.768 0.00 0.00 0 +ATOM 117 H 1 1 1.300 5.028 -0.615 0.00 0.00 0 +ATOM 118 O 1 1 -0.939 6.418 -1.732 0.00 0.00 0 +ATOM 119 H 1 1 -1.028 7.374 -1.613 0.00 0.00 0 +ATOM 120 H 1 1 -0.876 6.442 -2.781 0.00 0.00 0 +ATOM 121 O 1 1 3.619 1.383 -4.858 0.00 0.00 0 +ATOM 122 H 1 1 3.599 0.421 -4.454 0.00 0.00 0 +ATOM 123 H 1 1 2.764 1.692 -4.800 0.00 0.00 0 +ATOM 124 O 1 1 5.660 2.975 -4.326 0.00 0.00 0 +ATOM 125 H 1 1 6.211 2.205 -4.547 0.00 0.00 0 +ATOM 126 H 1 1 4.780 2.536 -4.509 0.00 0.00 0 +ATOM 127 O 1 1 3.507 0.978 -1.215 0.00 0.00 0 +ATOM 128 H 1 1 2.726 1.535 -1.573 0.00 0.00 0 +ATOM 129 H 1 1 4.017 1.882 -1.291 0.00 0.00 0 +ATOM 130 O 1 1 5.336 2.930 -1.732 0.00 0.00 0 +ATOM 131 H 1 1 5.575 3.101 -2.703 0.00 0.00 0 +ATOM 132 H 1 1 5.509 3.841 -1.532 0.00 0.00 0 +ATOM 133 O 1 1 5.698 5.548 -5.129 0.00 0.00 0 +ATOM 134 H 1 1 6.435 5.879 -4.583 0.00 0.00 0 +ATOM 135 H 1 1 5.716 4.606 -4.751 0.00 0.00 0 +ATOM 136 O 1 1 3.328 6.497 -4.550 0.00 0.00 0 +ATOM 137 H 1 1 3.377 7.386 -4.830 0.00 0.00 0 +ATOM 138 H 1 1 4.208 6.092 -4.883 0.00 0.00 0 +ATOM 139 O 1 1 5.956 5.724 -1.152 0.00 0.00 0 +ATOM 140 H 1 1 6.810 6.136 -1.498 0.00 0.00 0 +ATOM 141 H 1 1 5.254 6.210 -1.500 0.00 0.00 0 +ATOM 142 O 1 1 3.389 6.527 -2.102 0.00 0.00 0 +ATOM 143 H 1 1 2.665 5.931 -1.780 0.00 0.00 0 +ATOM 144 H 1 1 3.138 6.499 -3.084 0.00 0.00 0 +ATOM 145 O 1 1 -5.698 -6.811 0.852 0.00 0.00 0 +ATOM 146 H 1 1 -6.549 -6.531 1.336 0.00 0.00 0 +ATOM 147 H 1 1 -5.774 -7.831 1.036 0.00 0.00 0 +ATOM 148 O 1 1 -3.718 -5.471 1.584 0.00 0.00 0 +ATOM 149 H 1 1 -4.559 -5.973 1.326 0.00 0.00 0 +ATOM 150 H 1 1 -2.956 -6.080 1.508 0.00 0.00 0 +ATOM 151 O 1 1 -5.726 -6.463 4.889 0.00 0.00 0 +ATOM 152 H 1 1 -5.704 -6.338 5.867 0.00 0.00 0 +ATOM 153 H 1 1 -6.471 -5.894 4.608 0.00 0.00 0 +ATOM 154 O 1 1 -3.532 -5.077 4.177 0.00 0.00 0 +ATOM 155 H 1 1 -3.610 -5.190 3.194 0.00 0.00 0 +ATOM 156 H 1 1 -4.221 -5.687 4.521 0.00 0.00 0 +ATOM 157 O 1 1 -3.551 -2.566 1.424 0.00 0.00 0 +ATOM 158 H 1 1 -3.390 -3.507 1.547 0.00 0.00 0 +ATOM 159 H 1 1 -2.761 -2.142 1.756 0.00 0.00 0 +ATOM 160 O 1 1 -5.862 -1.406 1.579 0.00 0.00 0 +ATOM 161 H 1 1 -4.954 -1.860 1.412 0.00 0.00 0 +ATOM 162 H 1 1 -5.715 -0.537 1.207 0.00 0.00 0 +ATOM 163 O 1 1 -3.347 -2.329 5.051 0.00 0.00 0 +ATOM 164 H 1 1 -3.329 -3.232 4.713 0.00 0.00 0 +ATOM 165 H 1 1 -2.390 -2.058 4.959 0.00 0.00 0 +ATOM 166 O 1 1 -5.791 -1.349 4.433 0.00 0.00 0 +ATOM 167 H 1 1 -5.601 -1.375 3.445 0.00 0.00 0 +ATOM 168 H 1 1 -4.918 -1.694 4.826 0.00 0.00 0 +ATOM 169 O 1 1 -1.357 -6.654 1.895 0.00 0.00 0 +ATOM 170 H 1 1 -0.422 -6.242 1.808 0.00 0.00 0 +ATOM 171 H 1 1 -1.084 -7.612 1.994 0.00 0.00 0 +ATOM 172 O 1 1 0.885 -5.566 1.822 0.00 0.00 0 +ATOM 173 H 1 1 0.871 -5.615 2.770 0.00 0.00 0 +ATOM 174 H 1 1 1.779 -5.946 1.602 0.00 0.00 0 +ATOM 175 O 1 1 -1.378 -6.135 5.039 0.00 0.00 0 +ATOM 176 H 1 1 -2.290 -5.665 4.923 0.00 0.00 0 +ATOM 177 H 1 1 -1.375 -6.615 4.227 0.00 0.00 0 +ATOM 178 O 1 1 1.105 -5.360 4.550 0.00 0.00 0 +ATOM 179 H 1 1 0.183 -5.601 4.831 0.00 0.00 0 +ATOM 180 H 1 1 1.040 -4.345 4.662 0.00 0.00 0 +ATOM 181 O 1 1 1.013 -2.897 1.274 0.00 0.00 0 +ATOM 182 H 1 1 1.154 -2.705 0.366 0.00 0.00 0 +ATOM 183 H 1 1 1.071 -3.823 1.391 0.00 0.00 0 +ATOM 184 O 1 1 -1.210 -1.690 1.969 0.00 0.00 0 +ATOM 185 H 1 1 -0.262 -2.097 1.695 0.00 0.00 0 +ATOM 186 H 1 1 -1.121 -0.695 1.683 0.00 0.00 0 +ATOM 187 O 1 1 1.006 -2.767 4.985 0.00 0.00 0 +ATOM 188 H 1 1 0.214 -2.137 4.850 0.00 0.00 0 +ATOM 189 H 1 1 1.694 -2.092 4.780 0.00 0.00 0 +ATOM 190 O 1 1 -1.198 -1.231 4.527 0.00 0.00 0 +ATOM 191 H 1 1 -1.131 -1.386 3.578 0.00 0.00 0 +ATOM 192 H 1 1 -1.071 -0.337 4.639 0.00 0.00 0 +ATOM 193 O 1 1 3.220 -6.611 1.459 0.00 0.00 0 +ATOM 194 H 1 1 4.085 -6.408 1.725 0.00 0.00 0 +ATOM 195 H 1 1 3.131 -7.635 1.507 0.00 0.00 0 +ATOM 196 O 1 1 5.798 -5.530 1.848 0.00 0.00 0 +ATOM 197 H 1 1 5.815 -5.410 2.836 0.00 0.00 0 +ATOM 198 H 1 1 5.910 -4.626 1.581 0.00 0.00 0 +ATOM 199 O 1 1 3.429 -6.298 4.912 0.00 0.00 0 +ATOM 200 H 1 1 2.443 -5.984 4.873 0.00 0.00 0 +ATOM 201 H 1 1 3.298 -7.227 4.624 0.00 0.00 0 +ATOM 202 O 1 1 5.625 -4.969 4.395 0.00 0.00 0 +ATOM 203 H 1 1 4.811 -5.423 4.635 0.00 0.00 0 +ATOM 204 H 1 1 5.371 -4.032 4.625 0.00 0.00 0 +ATOM 205 O 1 1 5.770 -2.940 1.437 0.00 0.00 0 +ATOM 206 H 1 1 6.575 -2.449 1.543 0.00 0.00 0 +ATOM 207 H 1 1 5.053 -2.373 1.772 0.00 0.00 0 +ATOM 208 O 1 1 3.227 -1.325 1.956 0.00 0.00 0 +ATOM 209 H 1 1 2.621 -2.020 1.687 0.00 0.00 0 +ATOM 210 H 1 1 2.912 -1.179 2.878 0.00 0.00 0 +ATOM 211 O 1 1 5.264 -2.225 4.732 0.00 0.00 0 +ATOM 212 H 1 1 5.491 -2.519 5.693 0.00 0.00 0 +ATOM 213 H 1 1 6.166 -1.919 4.558 0.00 0.00 0 +ATOM 214 O 1 1 2.944 -1.136 4.613 0.00 0.00 0 +ATOM 215 H 1 1 3.843 -1.606 4.695 0.00 0.00 0 +ATOM 216 H 1 1 3.251 -0.196 4.656 0.00 0.00 0 +ATOM 217 O 1 1 -5.577 1.206 1.264 0.00 0.00 0 +ATOM 218 H 1 1 -5.727 1.329 0.263 0.00 0.00 0 +ATOM 219 H 1 1 -6.441 1.671 1.533 0.00 0.00 0 +ATOM 220 O 1 1 -3.330 2.371 1.853 0.00 0.00 0 +ATOM 221 H 1 1 -4.155 1.869 1.610 0.00 0.00 0 +ATOM 222 H 1 1 -2.575 1.771 1.619 0.00 0.00 0 +ATOM 223 O 1 1 -5.684 1.283 4.724 0.00 0.00 0 +ATOM 224 H 1 1 -5.824 0.328 4.538 0.00 0.00 0 +ATOM 225 H 1 1 -6.499 1.707 4.483 0.00 0.00 0 +ATOM 226 O 1 1 -3.624 2.850 4.478 0.00 0.00 0 +ATOM 227 H 1 1 -3.440 2.784 3.498 0.00 0.00 0 +ATOM 228 H 1 1 -4.548 2.358 4.508 0.00 0.00 0 +ATOM 229 O 1 1 -3.569 4.937 1.625 0.00 0.00 0 +ATOM 230 H 1 1 -3.443 4.979 0.627 0.00 0.00 0 +ATOM 231 H 1 1 -3.611 3.931 1.759 0.00 0.00 0 +ATOM 232 O 1 1 -5.836 6.282 1.899 0.00 0.00 0 +ATOM 233 H 1 1 -5.002 5.806 1.619 0.00 0.00 0 +ATOM 234 H 1 1 -5.689 6.343 2.858 0.00 0.00 0 +ATOM 235 O 1 1 -3.095 5.217 5.186 0.00 0.00 0 +ATOM 236 H 1 1 -3.135 4.970 6.142 0.00 0.00 0 +ATOM 237 H 1 1 -3.566 4.368 4.854 0.00 0.00 0 +ATOM 238 O 1 1 -5.394 6.525 4.361 0.00 0.00 0 +ATOM 239 H 1 1 -5.442 7.378 4.768 0.00 0.00 0 +ATOM 240 H 1 1 -4.480 6.131 4.546 0.00 0.00 0 +ATOM 241 O 1 1 -1.280 0.822 1.349 0.00 0.00 0 +ATOM 242 H 1 1 -1.022 1.057 0.426 0.00 0.00 0 +ATOM 243 H 1 1 -0.483 1.325 1.483 0.00 0.00 0 +ATOM 244 O 1 1 0.833 2.352 1.643 0.00 0.00 0 +ATOM 245 H 1 1 0.767 2.503 2.565 0.00 0.00 0 +ATOM 246 H 1 1 1.798 1.970 1.600 0.00 0.00 0 +ATOM 247 O 1 1 -1.113 1.707 4.666 0.00 0.00 0 +ATOM 248 H 1 1 -1.844 2.305 4.388 0.00 0.00 0 +ATOM 249 H 1 1 -0.184 2.099 4.607 0.00 0.00 0 +ATOM 250 O 1 1 1.118 2.871 4.196 0.00 0.00 0 +ATOM 251 H 1 1 1.158 3.831 4.481 0.00 0.00 0 +ATOM 252 H 1 1 1.955 2.456 4.444 0.00 0.00 0 +ATOM 253 O 1 1 1.161 4.961 1.044 0.00 0.00 0 +ATOM 254 H 1 1 1.041 4.020 1.261 0.00 0.00 0 +ATOM 255 H 1 1 0.368 5.386 1.284 0.00 0.00 0 +ATOM 256 O 1 1 -1.155 6.077 1.938 0.00 0.00 0 +ATOM 257 H 1 1 -2.024 5.672 1.836 0.00 0.00 0 +ATOM 258 H 1 1 -1.121 6.128 2.957 0.00 0.00 0 +ATOM 259 O 1 1 1.429 5.300 5.217 0.00 0.00 0 +ATOM 260 H 1 1 1.694 5.248 6.230 0.00 0.00 0 +ATOM 261 H 1 1 2.202 5.963 4.930 0.00 0.00 0 +ATOM 262 O 1 1 -1.043 6.530 4.465 0.00 0.00 0 +ATOM 263 H 1 1 -1.863 5.965 4.844 0.00 0.00 0 +ATOM 264 H 1 1 -0.396 6.083 4.979 0.00 0.00 0 +ATOM 265 O 1 1 3.189 1.199 1.434 0.00 0.00 0 +ATOM 266 H 1 1 3.297 0.972 0.491 0.00 0.00 0 +ATOM 267 H 1 1 3.097 0.184 1.720 0.00 0.00 0 +ATOM 268 O 1 1 5.792 2.373 1.987 0.00 0.00 0 +ATOM 269 H 1 1 4.909 1.899 1.826 0.00 0.00 0 +ATOM 270 H 1 1 5.724 3.199 1.422 0.00 0.00 0 +ATOM 271 O 1 1 3.450 1.331 4.997 0.00 0.00 0 +ATOM 272 H 1 1 3.538 1.192 6.002 0.00 0.00 0 +ATOM 273 H 1 1 4.214 1.955 4.847 0.00 0.00 0 +ATOM 274 O 1 1 5.757 2.796 4.472 0.00 0.00 0 +ATOM 275 H 1 1 5.744 2.636 3.492 0.00 0.00 0 +ATOM 276 H 1 1 5.915 3.749 4.627 0.00 0.00 0 +ATOM 277 O 1 1 5.591 5.084 1.211 0.00 0.00 0 +ATOM 278 H 1 1 5.851 5.399 0.288 0.00 0.00 0 +ATOM 279 H 1 1 6.409 5.544 1.567 0.00 0.00 0 +ATOM 280 O 1 1 3.195 6.495 1.695 0.00 0.00 0 +ATOM 281 H 1 1 2.516 5.804 1.538 0.00 0.00 0 +ATOM 282 H 1 1 4.061 5.874 1.545 0.00 0.00 0 +ATOM 283 O 1 1 5.666 5.492 4.757 0.00 0.00 0 +ATOM 284 H 1 1 5.833 5.605 5.756 0.00 0.00 0 +ATOM 285 H 1 1 6.533 5.861 4.461 0.00 0.00 0 +ATOM 286 O 1 1 3.368 6.725 4.319 0.00 0.00 0 +ATOM 287 H 1 1 3.274 6.597 3.424 0.00 0.00 0 +ATOM 288 H 1 1 4.265 6.185 4.535 0.00 0.00 0 +END +TITLE Step: 390 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.524 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.487 -6.466 -4.997 0.00 0.00 0 +ATOM 2 H 1 1 -4.820 -5.839 -4.653 0.00 0.00 0 +ATOM 3 H 1 1 -6.294 -6.070 -4.728 0.00 0.00 0 +ATOM 4 O 1 1 -3.182 -4.843 -4.502 0.00 0.00 0 +ATOM 5 H 1 1 -2.967 -4.701 -3.503 0.00 0.00 0 +ATOM 6 H 1 1 -3.224 -3.882 -4.698 0.00 0.00 0 +ATOM 7 O 1 1 -5.391 -6.008 -1.490 0.00 0.00 0 +ATOM 8 H 1 1 -6.309 -5.635 -1.491 0.00 0.00 0 +ATOM 9 H 1 1 -5.460 -6.298 -0.457 0.00 0.00 0 +ATOM 10 O 1 1 -2.984 -5.118 -1.928 0.00 0.00 0 +ATOM 11 H 1 1 -3.845 -5.620 -1.823 0.00 0.00 0 +ATOM 12 H 1 1 -3.231 -4.237 -1.548 0.00 0.00 0 +ATOM 13 O 1 1 -3.395 -2.217 -4.931 0.00 0.00 0 +ATOM 14 H 1 1 -2.512 -1.944 -4.667 0.00 0.00 0 +ATOM 15 H 1 1 -3.340 -2.152 -5.991 0.00 0.00 0 +ATOM 16 O 1 1 -5.957 -1.270 -4.587 0.00 0.00 0 +ATOM 17 H 1 1 -5.043 -1.663 -4.767 0.00 0.00 0 +ATOM 18 H 1 1 -5.803 -1.135 -3.699 0.00 0.00 0 +ATOM 19 O 1 1 -3.325 -2.528 -1.211 0.00 0.00 0 +ATOM 20 H 1 1 -2.513 -2.002 -1.464 0.00 0.00 0 +ATOM 21 H 1 1 -3.383 -2.547 -0.207 0.00 0.00 0 +ATOM 22 O 1 1 -5.723 -1.127 -2.080 0.00 0.00 0 +ATOM 23 H 1 1 -4.976 -1.580 -1.761 0.00 0.00 0 +ATOM 24 H 1 1 -6.454 -1.676 -1.779 0.00 0.00 0 +ATOM 25 O 1 1 -1.286 -6.686 -5.045 0.00 0.00 0 +ATOM 26 H 1 1 -1.969 -5.968 -4.835 0.00 0.00 0 +ATOM 27 H 1 1 -1.319 -6.577 -6.019 0.00 0.00 0 +ATOM 28 O 1 1 0.869 -5.101 -4.477 0.00 0.00 0 +ATOM 29 H 1 1 0.094 -5.638 -4.708 0.00 0.00 0 +ATOM 30 H 1 1 0.929 -5.118 -3.418 0.00 0.00 0 +ATOM 31 O 1 1 -1.078 -6.686 -1.010 0.00 0.00 0 +ATOM 32 H 1 1 -1.845 -6.071 -1.301 0.00 0.00 0 +ATOM 33 H 1 1 -1.209 -6.718 0.004 0.00 0.00 0 +ATOM 34 O 1 1 1.056 -5.221 -1.973 0.00 0.00 0 +ATOM 35 H 1 1 0.359 -5.667 -1.435 0.00 0.00 0 +ATOM 36 H 1 1 1.902 -5.828 -1.741 0.00 0.00 0 +ATOM 37 O 1 1 1.234 -2.695 -4.927 0.00 0.00 0 +ATOM 38 H 1 1 1.126 -3.671 -4.784 0.00 0.00 0 +ATOM 39 H 1 1 1.122 -2.713 -5.906 0.00 0.00 0 +ATOM 40 O 1 1 -1.013 -1.163 -4.409 0.00 0.00 0 +ATOM 41 H 1 1 -0.127 -1.558 -4.633 0.00 0.00 0 +ATOM 42 H 1 1 -0.942 -1.125 -3.451 0.00 0.00 0 +ATOM 43 O 1 1 1.226 -2.671 -1.340 0.00 0.00 0 +ATOM 44 H 1 1 1.311 -3.478 -1.882 0.00 0.00 0 +ATOM 45 H 1 1 2.093 -2.245 -1.553 0.00 0.00 0 +ATOM 46 O 1 1 -0.885 -1.366 -1.891 0.00 0.00 0 +ATOM 47 H 1 1 -0.043 -1.810 -1.595 0.00 0.00 0 +ATOM 48 H 1 1 -0.729 -0.386 -1.605 0.00 0.00 0 +ATOM 49 O 1 1 3.418 -6.247 -4.967 0.00 0.00 0 +ATOM 50 H 1 1 2.516 -5.837 -4.934 0.00 0.00 0 +ATOM 51 H 1 1 3.385 -6.512 -5.887 0.00 0.00 0 +ATOM 52 O 1 1 5.829 -5.475 -4.323 0.00 0.00 0 +ATOM 53 H 1 1 4.945 -5.935 -4.694 0.00 0.00 0 +ATOM 54 H 1 1 5.657 -4.539 -4.685 0.00 0.00 0 +ATOM 55 O 1 1 3.540 -6.484 -1.313 0.00 0.00 0 +ATOM 56 H 1 1 3.412 -7.490 -1.511 0.00 0.00 0 +ATOM 57 H 1 1 3.578 -6.477 -0.327 0.00 0.00 0 +ATOM 58 O 1 1 5.767 -5.410 -1.898 0.00 0.00 0 +ATOM 59 H 1 1 5.793 -5.440 -2.937 0.00 0.00 0 +ATOM 60 H 1 1 4.876 -5.818 -1.712 0.00 0.00 0 +ATOM 61 O 1 1 5.593 -2.795 -5.164 0.00 0.00 0 +ATOM 62 H 1 1 6.388 -2.133 -5.034 0.00 0.00 0 +ATOM 63 H 1 1 4.927 -2.255 -4.614 0.00 0.00 0 +ATOM 64 O 1 1 3.566 -1.213 -4.214 0.00 0.00 0 +ATOM 65 H 1 1 2.681 -1.647 -4.535 0.00 0.00 0 +ATOM 66 H 1 1 3.652 -1.487 -3.267 0.00 0.00 0 +ATOM 67 O 1 1 6.087 -2.858 -1.321 0.00 0.00 0 +ATOM 68 H 1 1 6.060 -3.828 -1.354 0.00 0.00 0 +ATOM 69 H 1 1 5.810 -2.694 -0.428 0.00 0.00 0 +ATOM 70 O 1 1 3.476 -1.517 -1.766 0.00 0.00 0 +ATOM 71 H 1 1 4.472 -1.873 -1.621 0.00 0.00 0 +ATOM 72 H 1 1 3.612 -0.541 -1.567 0.00 0.00 0 +ATOM 73 O 1 1 -5.825 1.244 -5.162 0.00 0.00 0 +ATOM 74 H 1 1 -5.922 0.307 -4.976 0.00 0.00 0 +ATOM 75 H 1 1 -5.781 1.336 -6.100 0.00 0.00 0 +ATOM 76 O 1 1 -3.766 2.912 -4.175 0.00 0.00 0 +ATOM 77 H 1 1 -4.506 2.370 -4.609 0.00 0.00 0 +ATOM 78 H 1 1 -3.017 2.287 -4.436 0.00 0.00 0 +ATOM 79 O 1 1 -5.812 1.532 -1.308 0.00 0.00 0 +ATOM 80 H 1 1 -5.767 0.613 -1.652 0.00 0.00 0 +ATOM 81 H 1 1 -6.642 1.907 -1.643 0.00 0.00 0 +ATOM 82 O 1 1 -3.135 2.729 -1.623 0.00 0.00 0 +ATOM 83 H 1 1 -3.238 2.999 -2.632 0.00 0.00 0 +ATOM 84 H 1 1 -4.049 2.385 -1.417 0.00 0.00 0 +ATOM 85 O 1 1 -3.131 5.330 -4.582 0.00 0.00 0 +ATOM 86 H 1 1 -3.518 4.490 -4.342 0.00 0.00 0 +ATOM 87 H 1 1 -3.954 5.783 -4.545 0.00 0.00 0 +ATOM 88 O 1 1 -5.341 6.592 -4.496 0.00 0.00 0 +ATOM 89 H 1 1 -5.291 7.460 -4.776 0.00 0.00 0 +ATOM 90 H 1 1 -5.303 6.862 -3.598 0.00 0.00 0 +ATOM 91 O 1 1 -3.287 5.294 -0.956 0.00 0.00 0 +ATOM 92 H 1 1 -3.184 4.404 -1.290 0.00 0.00 0 +ATOM 93 H 1 1 -2.515 5.604 -1.341 0.00 0.00 0 +ATOM 94 O 1 1 -5.166 6.900 -1.909 0.00 0.00 0 +ATOM 95 H 1 1 -5.168 7.861 -1.652 0.00 0.00 0 +ATOM 96 H 1 1 -4.425 6.490 -1.288 0.00 0.00 0 +ATOM 97 O 1 1 -1.763 1.357 -5.176 0.00 0.00 0 +ATOM 98 H 1 1 -1.550 0.485 -4.903 0.00 0.00 0 +ATOM 99 H 1 1 -1.636 1.256 -6.115 0.00 0.00 0 +ATOM 100 O 1 1 1.091 2.396 -4.552 0.00 0.00 0 +ATOM 101 H 1 1 0.309 2.135 -4.999 0.00 0.00 0 +ATOM 102 H 1 1 1.071 3.394 -4.487 0.00 0.00 0 +ATOM 103 O 1 1 -0.755 1.095 -1.282 0.00 0.00 0 +ATOM 104 H 1 1 -1.511 1.722 -1.527 0.00 0.00 0 +ATOM 105 H 1 1 0.027 1.557 -1.625 0.00 0.00 0 +ATOM 106 O 1 1 1.602 2.291 -2.086 0.00 0.00 0 +ATOM 107 H 1 1 1.347 2.403 -3.054 0.00 0.00 0 +ATOM 108 H 1 1 1.694 3.188 -1.759 0.00 0.00 0 +ATOM 109 O 1 1 1.025 4.879 -4.536 0.00 0.00 0 +ATOM 110 H 1 1 0.253 5.548 -4.537 0.00 0.00 0 +ATOM 111 H 1 1 1.826 5.495 -4.392 0.00 0.00 0 +ATOM 112 O 1 1 -0.983 6.580 -4.257 0.00 0.00 0 +ATOM 113 H 1 1 -1.239 7.507 -4.627 0.00 0.00 0 +ATOM 114 H 1 1 -1.830 6.113 -4.506 0.00 0.00 0 +ATOM 115 O 1 1 1.379 5.014 -1.547 0.00 0.00 0 +ATOM 116 H 1 1 0.498 5.386 -1.749 0.00 0.00 0 +ATOM 117 H 1 1 1.349 5.023 -0.567 0.00 0.00 0 +ATOM 118 O 1 1 -0.934 6.407 -1.743 0.00 0.00 0 +ATOM 119 H 1 1 -1.024 7.293 -1.592 0.00 0.00 0 +ATOM 120 H 1 1 -0.947 6.498 -2.743 0.00 0.00 0 +ATOM 121 O 1 1 3.612 1.393 -4.873 0.00 0.00 0 +ATOM 122 H 1 1 3.661 0.504 -4.473 0.00 0.00 0 +ATOM 123 H 1 1 2.599 1.736 -4.752 0.00 0.00 0 +ATOM 124 O 1 1 5.654 2.986 -4.325 0.00 0.00 0 +ATOM 125 H 1 1 6.217 2.274 -4.583 0.00 0.00 0 +ATOM 126 H 1 1 4.807 2.498 -4.497 0.00 0.00 0 +ATOM 127 O 1 1 3.504 0.961 -1.200 0.00 0.00 0 +ATOM 128 H 1 1 2.780 1.497 -1.595 0.00 0.00 0 +ATOM 129 H 1 1 4.030 1.714 -1.269 0.00 0.00 0 +ATOM 130 O 1 1 5.329 2.942 -1.745 0.00 0.00 0 +ATOM 131 H 1 1 5.546 3.090 -2.707 0.00 0.00 0 +ATOM 132 H 1 1 5.514 3.883 -1.541 0.00 0.00 0 +ATOM 133 O 1 1 5.691 5.547 -5.133 0.00 0.00 0 +ATOM 134 H 1 1 6.396 5.863 -4.599 0.00 0.00 0 +ATOM 135 H 1 1 5.641 4.655 -4.746 0.00 0.00 0 +ATOM 136 O 1 1 3.315 6.499 -4.568 0.00 0.00 0 +ATOM 137 H 1 1 3.393 7.468 -4.842 0.00 0.00 0 +ATOM 138 H 1 1 4.194 6.026 -4.929 0.00 0.00 0 +ATOM 139 O 1 1 5.958 5.705 -1.167 0.00 0.00 0 +ATOM 140 H 1 1 6.753 6.081 -1.589 0.00 0.00 0 +ATOM 141 H 1 1 5.217 6.226 -1.527 0.00 0.00 0 +ATOM 142 O 1 1 3.386 6.519 -2.091 0.00 0.00 0 +ATOM 143 H 1 1 2.632 5.939 -1.785 0.00 0.00 0 +ATOM 144 H 1 1 3.167 6.527 -3.059 0.00 0.00 0 +ATOM 145 O 1 1 -5.693 -6.814 0.851 0.00 0.00 0 +ATOM 146 H 1 1 -6.535 -6.540 1.314 0.00 0.00 0 +ATOM 147 H 1 1 -5.742 -7.803 1.045 0.00 0.00 0 +ATOM 148 O 1 1 -3.705 -5.471 1.577 0.00 0.00 0 +ATOM 149 H 1 1 -4.516 -6.016 1.388 0.00 0.00 0 +ATOM 150 H 1 1 -2.969 -6.068 1.568 0.00 0.00 0 +ATOM 151 O 1 1 -5.722 -6.449 4.871 0.00 0.00 0 +ATOM 152 H 1 1 -5.761 -6.366 5.781 0.00 0.00 0 +ATOM 153 H 1 1 -6.431 -5.862 4.689 0.00 0.00 0 +ATOM 154 O 1 1 -3.539 -5.082 4.182 0.00 0.00 0 +ATOM 155 H 1 1 -3.671 -5.106 3.206 0.00 0.00 0 +ATOM 156 H 1 1 -4.219 -5.699 4.562 0.00 0.00 0 +ATOM 157 O 1 1 -3.566 -2.569 1.424 0.00 0.00 0 +ATOM 158 H 1 1 -3.517 -3.479 1.504 0.00 0.00 0 +ATOM 159 H 1 1 -2.700 -2.105 1.750 0.00 0.00 0 +ATOM 160 O 1 1 -5.857 -1.401 1.587 0.00 0.00 0 +ATOM 161 H 1 1 -4.971 -1.813 1.468 0.00 0.00 0 +ATOM 162 H 1 1 -5.683 -0.455 1.247 0.00 0.00 0 +ATOM 163 O 1 1 -3.339 -2.340 5.074 0.00 0.00 0 +ATOM 164 H 1 1 -3.303 -3.241 4.776 0.00 0.00 0 +ATOM 165 H 1 1 -2.437 -2.022 4.989 0.00 0.00 0 +ATOM 166 O 1 1 -5.795 -1.366 4.435 0.00 0.00 0 +ATOM 167 H 1 1 -5.555 -1.376 3.453 0.00 0.00 0 +ATOM 168 H 1 1 -5.027 -1.687 4.762 0.00 0.00 0 +ATOM 169 O 1 1 -1.339 -6.652 1.880 0.00 0.00 0 +ATOM 170 H 1 1 -0.430 -6.237 1.795 0.00 0.00 0 +ATOM 171 H 1 1 -1.124 -7.576 1.951 0.00 0.00 0 +ATOM 172 O 1 1 0.888 -5.576 1.834 0.00 0.00 0 +ATOM 173 H 1 1 0.858 -5.538 2.830 0.00 0.00 0 +ATOM 174 H 1 1 1.790 -5.937 1.594 0.00 0.00 0 +ATOM 175 O 1 1 -1.365 -6.132 5.044 0.00 0.00 0 +ATOM 176 H 1 1 -2.210 -5.662 4.853 0.00 0.00 0 +ATOM 177 H 1 1 -1.498 -6.684 4.216 0.00 0.00 0 +ATOM 178 O 1 1 1.096 -5.364 4.533 0.00 0.00 0 +ATOM 179 H 1 1 0.178 -5.517 4.846 0.00 0.00 0 +ATOM 180 H 1 1 1.017 -4.365 4.708 0.00 0.00 0 +ATOM 181 O 1 1 1.008 -2.880 1.278 0.00 0.00 0 +ATOM 182 H 1 1 1.189 -2.743 0.357 0.00 0.00 0 +ATOM 183 H 1 1 0.976 -3.816 1.388 0.00 0.00 0 +ATOM 184 O 1 1 -1.223 -1.691 1.981 0.00 0.00 0 +ATOM 185 H 1 1 -0.213 -2.033 1.767 0.00 0.00 0 +ATOM 186 H 1 1 -1.202 -0.679 1.672 0.00 0.00 0 +ATOM 187 O 1 1 0.988 -2.759 4.988 0.00 0.00 0 +ATOM 188 H 1 1 0.234 -2.211 4.913 0.00 0.00 0 +ATOM 189 H 1 1 1.733 -2.095 4.863 0.00 0.00 0 +ATOM 190 O 1 1 -1.192 -1.240 4.517 0.00 0.00 0 +ATOM 191 H 1 1 -1.200 -1.397 3.591 0.00 0.00 0 +ATOM 192 H 1 1 -1.014 -0.256 4.668 0.00 0.00 0 +ATOM 193 O 1 1 3.221 -6.614 1.459 0.00 0.00 0 +ATOM 194 H 1 1 4.134 -6.460 1.662 0.00 0.00 0 +ATOM 195 H 1 1 3.219 -7.686 1.492 0.00 0.00 0 +ATOM 196 O 1 1 5.809 -5.528 1.850 0.00 0.00 0 +ATOM 197 H 1 1 5.768 -5.376 2.847 0.00 0.00 0 +ATOM 198 H 1 1 5.858 -4.581 1.577 0.00 0.00 0 +ATOM 199 O 1 1 3.436 -6.311 4.920 0.00 0.00 0 +ATOM 200 H 1 1 2.463 -5.983 4.907 0.00 0.00 0 +ATOM 201 H 1 1 3.288 -7.247 4.597 0.00 0.00 0 +ATOM 202 O 1 1 5.641 -4.967 4.407 0.00 0.00 0 +ATOM 203 H 1 1 4.806 -5.405 4.683 0.00 0.00 0 +ATOM 204 H 1 1 5.347 -4.096 4.577 0.00 0.00 0 +ATOM 205 O 1 1 5.746 -2.939 1.435 0.00 0.00 0 +ATOM 206 H 1 1 6.560 -2.407 1.551 0.00 0.00 0 +ATOM 207 H 1 1 5.070 -2.417 1.894 0.00 0.00 0 +ATOM 208 O 1 1 3.224 -1.307 1.963 0.00 0.00 0 +ATOM 209 H 1 1 2.607 -2.017 1.730 0.00 0.00 0 +ATOM 210 H 1 1 2.981 -1.165 2.869 0.00 0.00 0 +ATOM 211 O 1 1 5.270 -2.233 4.731 0.00 0.00 0 +ATOM 212 H 1 1 5.503 -2.535 5.719 0.00 0.00 0 +ATOM 213 H 1 1 6.180 -1.905 4.557 0.00 0.00 0 +ATOM 214 O 1 1 2.939 -1.127 4.608 0.00 0.00 0 +ATOM 215 H 1 1 3.762 -1.642 4.674 0.00 0.00 0 +ATOM 216 H 1 1 3.311 -0.221 4.664 0.00 0.00 0 +ATOM 217 O 1 1 -5.582 1.194 1.268 0.00 0.00 0 +ATOM 218 H 1 1 -5.723 1.307 0.277 0.00 0.00 0 +ATOM 219 H 1 1 -6.459 1.668 1.574 0.00 0.00 0 +ATOM 220 O 1 1 -3.323 2.376 1.861 0.00 0.00 0 +ATOM 221 H 1 1 -4.182 1.868 1.614 0.00 0.00 0 +ATOM 222 H 1 1 -2.558 1.752 1.647 0.00 0.00 0 +ATOM 223 O 1 1 -5.666 1.278 4.732 0.00 0.00 0 +ATOM 224 H 1 1 -5.780 0.308 4.541 0.00 0.00 0 +ATOM 225 H 1 1 -6.559 1.717 4.484 0.00 0.00 0 +ATOM 226 O 1 1 -3.635 2.841 4.467 0.00 0.00 0 +ATOM 227 H 1 1 -3.460 2.848 3.552 0.00 0.00 0 +ATOM 228 H 1 1 -4.553 2.306 4.483 0.00 0.00 0 +ATOM 229 O 1 1 -3.565 4.938 1.628 0.00 0.00 0 +ATOM 230 H 1 1 -3.486 4.959 0.644 0.00 0.00 0 +ATOM 231 H 1 1 -3.596 3.981 1.742 0.00 0.00 0 +ATOM 232 O 1 1 -5.851 6.265 1.898 0.00 0.00 0 +ATOM 233 H 1 1 -5.002 5.788 1.742 0.00 0.00 0 +ATOM 234 H 1 1 -5.661 6.386 2.876 0.00 0.00 0 +ATOM 235 O 1 1 -3.098 5.221 5.191 0.00 0.00 0 +ATOM 236 H 1 1 -3.180 5.022 6.160 0.00 0.00 0 +ATOM 237 H 1 1 -3.476 4.366 4.903 0.00 0.00 0 +ATOM 238 O 1 1 -5.395 6.517 4.380 0.00 0.00 0 +ATOM 239 H 1 1 -5.297 7.448 4.784 0.00 0.00 0 +ATOM 240 H 1 1 -4.419 6.214 4.512 0.00 0.00 0 +ATOM 241 O 1 1 -1.279 0.827 1.340 0.00 0.00 0 +ATOM 242 H 1 1 -1.032 1.001 0.337 0.00 0.00 0 +ATOM 243 H 1 1 -0.385 1.391 1.518 0.00 0.00 0 +ATOM 244 O 1 1 0.822 2.359 1.637 0.00 0.00 0 +ATOM 245 H 1 1 0.799 2.555 2.575 0.00 0.00 0 +ATOM 246 H 1 1 1.858 2.057 1.670 0.00 0.00 0 +ATOM 247 O 1 1 -1.146 1.707 4.670 0.00 0.00 0 +ATOM 248 H 1 1 -1.890 2.277 4.358 0.00 0.00 0 +ATOM 249 H 1 1 -0.242 2.118 4.532 0.00 0.00 0 +ATOM 250 O 1 1 1.107 2.873 4.202 0.00 0.00 0 +ATOM 251 H 1 1 1.220 3.813 4.499 0.00 0.00 0 +ATOM 252 H 1 1 1.955 2.440 4.473 0.00 0.00 0 +ATOM 253 O 1 1 1.147 4.953 1.047 0.00 0.00 0 +ATOM 254 H 1 1 0.945 4.011 1.250 0.00 0.00 0 +ATOM 255 H 1 1 0.328 5.480 1.344 0.00 0.00 0 +ATOM 256 O 1 1 -1.145 6.090 1.954 0.00 0.00 0 +ATOM 257 H 1 1 -2.034 5.701 1.744 0.00 0.00 0 +ATOM 258 H 1 1 -1.136 6.149 2.902 0.00 0.00 0 +ATOM 259 O 1 1 1.430 5.303 5.225 0.00 0.00 0 +ATOM 260 H 1 1 1.592 5.257 6.219 0.00 0.00 0 +ATOM 261 H 1 1 2.138 5.864 4.947 0.00 0.00 0 +ATOM 262 O 1 1 -1.034 6.537 4.452 0.00 0.00 0 +ATOM 263 H 1 1 -1.826 6.014 4.795 0.00 0.00 0 +ATOM 264 H 1 1 -0.343 6.176 5.053 0.00 0.00 0 +ATOM 265 O 1 1 3.197 1.200 1.423 0.00 0.00 0 +ATOM 266 H 1 1 3.340 0.914 0.502 0.00 0.00 0 +ATOM 267 H 1 1 3.098 0.232 1.700 0.00 0.00 0 +ATOM 268 O 1 1 5.796 2.360 1.995 0.00 0.00 0 +ATOM 269 H 1 1 4.900 1.938 1.854 0.00 0.00 0 +ATOM 270 H 1 1 5.685 3.176 1.480 0.00 0.00 0 +ATOM 271 O 1 1 3.446 1.310 4.996 0.00 0.00 0 +ATOM 272 H 1 1 3.569 1.198 5.936 0.00 0.00 0 +ATOM 273 H 1 1 4.223 1.924 4.835 0.00 0.00 0 +ATOM 274 O 1 1 5.764 2.810 4.489 0.00 0.00 0 +ATOM 275 H 1 1 5.866 2.608 3.547 0.00 0.00 0 +ATOM 276 H 1 1 5.891 3.775 4.643 0.00 0.00 0 +ATOM 277 O 1 1 5.608 5.082 1.199 0.00 0.00 0 +ATOM 278 H 1 1 5.878 5.303 0.233 0.00 0.00 0 +ATOM 279 H 1 1 6.432 5.535 1.558 0.00 0.00 0 +ATOM 280 O 1 1 3.216 6.496 1.689 0.00 0.00 0 +ATOM 281 H 1 1 2.424 5.776 1.611 0.00 0.00 0 +ATOM 282 H 1 1 4.067 5.913 1.505 0.00 0.00 0 +ATOM 283 O 1 1 5.642 5.505 4.756 0.00 0.00 0 +ATOM 284 H 1 1 5.844 5.566 5.702 0.00 0.00 0 +ATOM 285 H 1 1 6.583 5.865 4.484 0.00 0.00 0 +ATOM 286 O 1 1 3.361 6.716 4.313 0.00 0.00 0 +ATOM 287 H 1 1 3.244 6.573 3.326 0.00 0.00 0 +ATOM 288 H 1 1 4.263 6.188 4.572 0.00 0.00 0 +END +TITLE Step: 400 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.546 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.472 -6.480 -5.009 0.00 0.00 0 +ATOM 2 H 1 1 -4.794 -5.798 -4.695 0.00 0.00 0 +ATOM 3 H 1 1 -6.361 -6.095 -4.751 0.00 0.00 0 +ATOM 4 O 1 1 -3.181 -4.850 -4.512 0.00 0.00 0 +ATOM 5 H 1 1 -2.926 -4.699 -3.575 0.00 0.00 0 +ATOM 6 H 1 1 -3.235 -3.868 -4.651 0.00 0.00 0 +ATOM 7 O 1 1 -5.393 -6.028 -1.476 0.00 0.00 0 +ATOM 8 H 1 1 -6.404 -5.612 -1.425 0.00 0.00 0 +ATOM 9 H 1 1 -5.412 -6.272 -0.500 0.00 0.00 0 +ATOM 10 O 1 1 -2.977 -5.105 -1.947 0.00 0.00 0 +ATOM 11 H 1 1 -3.810 -5.545 -1.798 0.00 0.00 0 +ATOM 12 H 1 1 -3.227 -4.223 -1.565 0.00 0.00 0 +ATOM 13 O 1 1 -3.407 -2.226 -4.942 0.00 0.00 0 +ATOM 14 H 1 1 -2.537 -1.926 -4.617 0.00 0.00 0 +ATOM 15 H 1 1 -3.333 -2.137 -5.954 0.00 0.00 0 +ATOM 16 O 1 1 -5.965 -1.248 -4.600 0.00 0.00 0 +ATOM 17 H 1 1 -5.064 -1.633 -4.825 0.00 0.00 0 +ATOM 18 H 1 1 -5.759 -1.079 -3.580 0.00 0.00 0 +ATOM 19 O 1 1 -3.329 -2.510 -1.222 0.00 0.00 0 +ATOM 20 H 1 1 -2.494 -2.000 -1.468 0.00 0.00 0 +ATOM 21 H 1 1 -3.426 -2.494 -0.234 0.00 0.00 0 +ATOM 22 O 1 1 -5.730 -1.113 -2.092 0.00 0.00 0 +ATOM 23 H 1 1 -4.903 -1.590 -1.759 0.00 0.00 0 +ATOM 24 H 1 1 -6.440 -1.693 -1.766 0.00 0.00 0 +ATOM 25 O 1 1 -1.297 -6.689 -5.060 0.00 0.00 0 +ATOM 26 H 1 1 -1.904 -5.957 -4.843 0.00 0.00 0 +ATOM 27 H 1 1 -1.344 -6.593 -6.029 0.00 0.00 0 +ATOM 28 O 1 1 0.870 -5.110 -4.487 0.00 0.00 0 +ATOM 29 H 1 1 0.010 -5.663 -4.651 0.00 0.00 0 +ATOM 30 H 1 1 0.858 -5.066 -3.413 0.00 0.00 0 +ATOM 31 O 1 1 -1.082 -6.684 -0.994 0.00 0.00 0 +ATOM 32 H 1 1 -1.845 -6.119 -1.288 0.00 0.00 0 +ATOM 33 H 1 1 -1.172 -6.768 -0.074 0.00 0.00 0 +ATOM 34 O 1 1 1.064 -5.231 -1.969 0.00 0.00 0 +ATOM 35 H 1 1 0.378 -5.600 -1.437 0.00 0.00 0 +ATOM 36 H 1 1 1.819 -5.780 -1.787 0.00 0.00 0 +ATOM 37 O 1 1 1.216 -2.684 -4.953 0.00 0.00 0 +ATOM 38 H 1 1 1.061 -3.656 -4.798 0.00 0.00 0 +ATOM 39 H 1 1 1.110 -2.756 -5.951 0.00 0.00 0 +ATOM 40 O 1 1 -1.008 -1.160 -4.414 0.00 0.00 0 +ATOM 41 H 1 1 -0.115 -1.586 -4.596 0.00 0.00 0 +ATOM 42 H 1 1 -0.973 -1.133 -3.429 0.00 0.00 0 +ATOM 43 O 1 1 1.234 -2.655 -1.344 0.00 0.00 0 +ATOM 44 H 1 1 1.294 -3.488 -1.810 0.00 0.00 0 +ATOM 45 H 1 1 2.180 -2.257 -1.506 0.00 0.00 0 +ATOM 46 O 1 1 -0.907 -1.372 -1.884 0.00 0.00 0 +ATOM 47 H 1 1 0.045 -1.833 -1.653 0.00 0.00 0 +ATOM 48 H 1 1 -0.814 -0.360 -1.623 0.00 0.00 0 +ATOM 49 O 1 1 3.422 -6.234 -4.980 0.00 0.00 0 +ATOM 50 H 1 1 2.495 -5.817 -4.917 0.00 0.00 0 +ATOM 51 H 1 1 3.407 -6.500 -5.964 0.00 0.00 0 +ATOM 52 O 1 1 5.831 -5.475 -4.336 0.00 0.00 0 +ATOM 53 H 1 1 4.961 -5.947 -4.699 0.00 0.00 0 +ATOM 54 H 1 1 5.706 -4.621 -4.761 0.00 0.00 0 +ATOM 55 O 1 1 3.547 -6.511 -1.294 0.00 0.00 0 +ATOM 56 H 1 1 3.406 -7.524 -1.458 0.00 0.00 0 +ATOM 57 H 1 1 3.596 -6.477 -0.311 0.00 0.00 0 +ATOM 58 O 1 1 5.764 -5.412 -1.904 0.00 0.00 0 +ATOM 59 H 1 1 5.736 -5.458 -2.887 0.00 0.00 0 +ATOM 60 H 1 1 4.885 -5.819 -1.694 0.00 0.00 0 +ATOM 61 O 1 1 5.593 -2.769 -5.185 0.00 0.00 0 +ATOM 62 H 1 1 6.298 -2.145 -5.055 0.00 0.00 0 +ATOM 63 H 1 1 4.993 -2.287 -4.660 0.00 0.00 0 +ATOM 64 O 1 1 3.561 -1.214 -4.227 0.00 0.00 0 +ATOM 65 H 1 1 2.777 -1.654 -4.526 0.00 0.00 0 +ATOM 66 H 1 1 3.688 -1.432 -3.272 0.00 0.00 0 +ATOM 67 O 1 1 6.091 -2.856 -1.321 0.00 0.00 0 +ATOM 68 H 1 1 6.059 -3.795 -1.428 0.00 0.00 0 +ATOM 69 H 1 1 5.837 -2.755 -0.369 0.00 0.00 0 +ATOM 70 O 1 1 3.492 -1.524 -1.771 0.00 0.00 0 +ATOM 71 H 1 1 4.376 -1.822 -1.578 0.00 0.00 0 +ATOM 72 H 1 1 3.625 -0.601 -1.498 0.00 0.00 0 +ATOM 73 O 1 1 -5.820 1.233 -5.164 0.00 0.00 0 +ATOM 74 H 1 1 -5.933 0.299 -5.034 0.00 0.00 0 +ATOM 75 H 1 1 -5.740 1.342 -6.167 0.00 0.00 0 +ATOM 76 O 1 1 -3.772 2.914 -4.160 0.00 0.00 0 +ATOM 77 H 1 1 -4.522 2.337 -4.548 0.00 0.00 0 +ATOM 78 H 1 1 -3.019 2.309 -4.389 0.00 0.00 0 +ATOM 79 O 1 1 -5.821 1.538 -1.313 0.00 0.00 0 +ATOM 80 H 1 1 -5.778 0.619 -1.596 0.00 0.00 0 +ATOM 81 H 1 1 -6.675 1.875 -1.693 0.00 0.00 0 +ATOM 82 O 1 1 -3.129 2.743 -1.635 0.00 0.00 0 +ATOM 83 H 1 1 -3.201 3.017 -2.569 0.00 0.00 0 +ATOM 84 H 1 1 -4.014 2.386 -1.459 0.00 0.00 0 +ATOM 85 O 1 1 -3.123 5.323 -4.591 0.00 0.00 0 +ATOM 86 H 1 1 -3.456 4.363 -4.317 0.00 0.00 0 +ATOM 87 H 1 1 -3.939 5.872 -4.560 0.00 0.00 0 +ATOM 88 O 1 1 -5.338 6.579 -4.521 0.00 0.00 0 +ATOM 89 H 1 1 -5.330 7.554 -4.754 0.00 0.00 0 +ATOM 90 H 1 1 -5.282 6.825 -3.550 0.00 0.00 0 +ATOM 91 O 1 1 -3.274 5.299 -0.931 0.00 0.00 0 +ATOM 92 H 1 1 -3.224 4.381 -1.278 0.00 0.00 0 +ATOM 93 H 1 1 -2.396 5.629 -1.294 0.00 0.00 0 +ATOM 94 O 1 1 -5.155 6.909 -1.910 0.00 0.00 0 +ATOM 95 H 1 1 -5.200 7.807 -1.706 0.00 0.00 0 +ATOM 96 H 1 1 -4.462 6.504 -1.350 0.00 0.00 0 +ATOM 97 O 1 1 -1.760 1.361 -5.199 0.00 0.00 0 +ATOM 98 H 1 1 -1.531 0.482 -4.893 0.00 0.00 0 +ATOM 99 H 1 1 -1.603 1.229 -6.105 0.00 0.00 0 +ATOM 100 O 1 1 1.106 2.390 -4.539 0.00 0.00 0 +ATOM 101 H 1 1 0.299 2.129 -5.021 0.00 0.00 0 +ATOM 102 H 1 1 1.029 3.417 -4.557 0.00 0.00 0 +ATOM 103 O 1 1 -0.746 1.080 -1.290 0.00 0.00 0 +ATOM 104 H 1 1 -1.495 1.680 -1.554 0.00 0.00 0 +ATOM 105 H 1 1 0.097 1.563 -1.567 0.00 0.00 0 +ATOM 106 O 1 1 1.589 2.289 -2.104 0.00 0.00 0 +ATOM 107 H 1 1 1.315 2.345 -3.089 0.00 0.00 0 +ATOM 108 H 1 1 1.627 3.174 -1.769 0.00 0.00 0 +ATOM 109 O 1 1 1.030 4.899 -4.554 0.00 0.00 0 +ATOM 110 H 1 1 0.295 5.510 -4.548 0.00 0.00 0 +ATOM 111 H 1 1 1.834 5.457 -4.438 0.00 0.00 0 +ATOM 112 O 1 1 -0.975 6.573 -4.250 0.00 0.00 0 +ATOM 113 H 1 1 -1.179 7.476 -4.574 0.00 0.00 0 +ATOM 114 H 1 1 -1.817 6.112 -4.500 0.00 0.00 0 +ATOM 115 O 1 1 1.384 5.013 -1.538 0.00 0.00 0 +ATOM 116 H 1 1 0.484 5.378 -1.710 0.00 0.00 0 +ATOM 117 H 1 1 1.376 5.023 -0.489 0.00 0.00 0 +ATOM 118 O 1 1 -0.929 6.385 -1.756 0.00 0.00 0 +ATOM 119 H 1 1 -1.017 7.394 -1.513 0.00 0.00 0 +ATOM 120 H 1 1 -1.008 6.550 -2.729 0.00 0.00 0 +ATOM 121 O 1 1 3.597 1.408 -4.893 0.00 0.00 0 +ATOM 122 H 1 1 3.688 0.551 -4.496 0.00 0.00 0 +ATOM 123 H 1 1 2.533 1.722 -4.711 0.00 0.00 0 +ATOM 124 O 1 1 5.645 2.997 -4.328 0.00 0.00 0 +ATOM 125 H 1 1 6.292 2.322 -4.651 0.00 0.00 0 +ATOM 126 H 1 1 4.836 2.464 -4.507 0.00 0.00 0 +ATOM 127 O 1 1 3.502 0.939 -1.186 0.00 0.00 0 +ATOM 128 H 1 1 2.754 1.439 -1.628 0.00 0.00 0 +ATOM 129 H 1 1 4.164 1.632 -1.262 0.00 0.00 0 +ATOM 130 O 1 1 5.323 2.958 -1.765 0.00 0.00 0 +ATOM 131 H 1 1 5.487 3.033 -2.712 0.00 0.00 0 +ATOM 132 H 1 1 5.498 3.899 -1.521 0.00 0.00 0 +ATOM 133 O 1 1 5.680 5.545 -5.144 0.00 0.00 0 +ATOM 134 H 1 1 6.437 5.884 -4.623 0.00 0.00 0 +ATOM 135 H 1 1 5.581 4.668 -4.755 0.00 0.00 0 +ATOM 136 O 1 1 3.305 6.501 -4.599 0.00 0.00 0 +ATOM 137 H 1 1 3.424 7.477 -4.822 0.00 0.00 0 +ATOM 138 H 1 1 4.117 6.042 -4.945 0.00 0.00 0 +ATOM 139 O 1 1 5.962 5.686 -1.188 0.00 0.00 0 +ATOM 140 H 1 1 6.706 6.034 -1.681 0.00 0.00 0 +ATOM 141 H 1 1 5.180 6.247 -1.565 0.00 0.00 0 +ATOM 142 O 1 1 3.385 6.515 -2.074 0.00 0.00 0 +ATOM 143 H 1 1 2.605 5.945 -1.806 0.00 0.00 0 +ATOM 144 H 1 1 3.240 6.538 -3.048 0.00 0.00 0 +ATOM 145 O 1 1 -5.692 -6.823 0.852 0.00 0.00 0 +ATOM 146 H 1 1 -6.516 -6.524 1.286 0.00 0.00 0 +ATOM 147 H 1 1 -5.710 -7.728 1.068 0.00 0.00 0 +ATOM 148 O 1 1 -3.693 -5.464 1.575 0.00 0.00 0 +ATOM 149 H 1 1 -4.461 -6.065 1.428 0.00 0.00 0 +ATOM 150 H 1 1 -2.934 -6.088 1.632 0.00 0.00 0 +ATOM 151 O 1 1 -5.712 -6.441 4.849 0.00 0.00 0 +ATOM 152 H 1 1 -5.810 -6.402 5.850 0.00 0.00 0 +ATOM 153 H 1 1 -6.480 -5.782 4.742 0.00 0.00 0 +ATOM 154 O 1 1 -3.546 -5.087 4.192 0.00 0.00 0 +ATOM 155 H 1 1 -3.743 -5.048 3.221 0.00 0.00 0 +ATOM 156 H 1 1 -4.243 -5.672 4.561 0.00 0.00 0 +ATOM 157 O 1 1 -3.583 -2.561 1.423 0.00 0.00 0 +ATOM 158 H 1 1 -3.591 -3.574 1.503 0.00 0.00 0 +ATOM 159 H 1 1 -2.635 -2.165 1.729 0.00 0.00 0 +ATOM 160 O 1 1 -5.851 -1.391 1.600 0.00 0.00 0 +ATOM 161 H 1 1 -4.957 -1.781 1.514 0.00 0.00 0 +ATOM 162 H 1 1 -5.663 -0.419 1.332 0.00 0.00 0 +ATOM 163 O 1 1 -3.341 -2.354 5.104 0.00 0.00 0 +ATOM 164 H 1 1 -3.268 -3.301 4.803 0.00 0.00 0 +ATOM 165 H 1 1 -2.412 -1.946 4.968 0.00 0.00 0 +ATOM 166 O 1 1 -5.808 -1.379 4.431 0.00 0.00 0 +ATOM 167 H 1 1 -5.541 -1.377 3.533 0.00 0.00 0 +ATOM 168 H 1 1 -4.960 -1.766 4.774 0.00 0.00 0 +ATOM 169 O 1 1 -1.325 -6.648 1.868 0.00 0.00 0 +ATOM 170 H 1 1 -0.432 -6.225 1.794 0.00 0.00 0 +ATOM 171 H 1 1 -1.149 -7.576 1.927 0.00 0.00 0 +ATOM 172 O 1 1 0.891 -5.582 1.849 0.00 0.00 0 +ATOM 173 H 1 1 0.904 -5.467 2.864 0.00 0.00 0 +ATOM 174 H 1 1 1.823 -5.936 1.626 0.00 0.00 0 +ATOM 175 O 1 1 -1.354 -6.128 5.048 0.00 0.00 0 +ATOM 176 H 1 1 -2.136 -5.623 4.785 0.00 0.00 0 +ATOM 177 H 1 1 -1.577 -6.719 4.286 0.00 0.00 0 +ATOM 178 O 1 1 1.085 -5.362 4.526 0.00 0.00 0 +ATOM 179 H 1 1 0.166 -5.489 4.863 0.00 0.00 0 +ATOM 180 H 1 1 1.022 -4.416 4.744 0.00 0.00 0 +ATOM 181 O 1 1 1.004 -2.854 1.291 0.00 0.00 0 +ATOM 182 H 1 1 1.213 -2.815 0.243 0.00 0.00 0 +ATOM 183 H 1 1 0.875 -3.900 1.385 0.00 0.00 0 +ATOM 184 O 1 1 -1.226 -1.686 1.991 0.00 0.00 0 +ATOM 185 H 1 1 -0.287 -1.951 1.836 0.00 0.00 0 +ATOM 186 H 1 1 -1.280 -0.741 1.695 0.00 0.00 0 +ATOM 187 O 1 1 0.977 -2.755 4.999 0.00 0.00 0 +ATOM 188 H 1 1 0.175 -2.228 4.948 0.00 0.00 0 +ATOM 189 H 1 1 1.767 -2.115 4.922 0.00 0.00 0 +ATOM 190 O 1 1 -1.182 -1.242 4.526 0.00 0.00 0 +ATOM 191 H 1 1 -1.279 -1.395 3.496 0.00 0.00 0 +ATOM 192 H 1 1 -0.998 -0.215 4.647 0.00 0.00 0 +ATOM 193 O 1 1 3.222 -6.625 1.458 0.00 0.00 0 +ATOM 194 H 1 1 4.228 -6.478 1.630 0.00 0.00 0 +ATOM 195 H 1 1 3.298 -7.652 1.501 0.00 0.00 0 +ATOM 196 O 1 1 5.820 -5.528 1.857 0.00 0.00 0 +ATOM 197 H 1 1 5.719 -5.332 2.821 0.00 0.00 0 +ATOM 198 H 1 1 5.792 -4.525 1.576 0.00 0.00 0 +ATOM 199 O 1 1 3.439 -6.328 4.939 0.00 0.00 0 +ATOM 200 H 1 1 2.519 -5.981 4.894 0.00 0.00 0 +ATOM 201 H 1 1 3.291 -7.242 4.587 0.00 0.00 0 +ATOM 202 O 1 1 5.657 -4.966 4.423 0.00 0.00 0 +ATOM 203 H 1 1 4.781 -5.421 4.728 0.00 0.00 0 +ATOM 204 H 1 1 5.315 -4.072 4.535 0.00 0.00 0 +ATOM 205 O 1 1 5.716 -2.943 1.429 0.00 0.00 0 +ATOM 206 H 1 1 6.595 -2.308 1.574 0.00 0.00 0 +ATOM 207 H 1 1 5.116 -2.443 2.011 0.00 0.00 0 +ATOM 208 O 1 1 3.220 -1.289 1.968 0.00 0.00 0 +ATOM 209 H 1 1 2.572 -2.018 1.772 0.00 0.00 0 +ATOM 210 H 1 1 3.043 -1.175 2.937 0.00 0.00 0 +ATOM 211 O 1 1 5.279 -2.247 4.744 0.00 0.00 0 +ATOM 212 H 1 1 5.467 -2.508 5.659 0.00 0.00 0 +ATOM 213 H 1 1 6.201 -1.889 4.550 0.00 0.00 0 +ATOM 214 O 1 1 2.933 -1.119 4.607 0.00 0.00 0 +ATOM 215 H 1 1 3.750 -1.669 4.672 0.00 0.00 0 +ATOM 216 H 1 1 3.348 -0.206 4.697 0.00 0.00 0 +ATOM 217 O 1 1 -5.590 1.182 1.273 0.00 0.00 0 +ATOM 218 H 1 1 -5.704 1.295 0.310 0.00 0.00 0 +ATOM 219 H 1 1 -6.427 1.630 1.609 0.00 0.00 0 +ATOM 220 O 1 1 -3.317 2.383 1.870 0.00 0.00 0 +ATOM 221 H 1 1 -4.151 1.864 1.641 0.00 0.00 0 +ATOM 222 H 1 1 -2.578 1.730 1.683 0.00 0.00 0 +ATOM 223 O 1 1 -5.651 1.273 4.743 0.00 0.00 0 +ATOM 224 H 1 1 -5.746 0.317 4.564 0.00 0.00 0 +ATOM 225 H 1 1 -6.555 1.695 4.537 0.00 0.00 0 +ATOM 226 O 1 1 -3.652 2.834 4.466 0.00 0.00 0 +ATOM 227 H 1 1 -3.485 2.873 3.508 0.00 0.00 0 +ATOM 228 H 1 1 -4.456 2.258 4.487 0.00 0.00 0 +ATOM 229 O 1 1 -3.564 4.944 1.630 0.00 0.00 0 +ATOM 230 H 1 1 -3.512 4.956 0.654 0.00 0.00 0 +ATOM 231 H 1 1 -3.558 3.974 1.735 0.00 0.00 0 +ATOM 232 O 1 1 -5.860 6.251 1.898 0.00 0.00 0 +ATOM 233 H 1 1 -5.000 5.769 1.865 0.00 0.00 0 +ATOM 234 H 1 1 -5.659 6.429 2.905 0.00 0.00 0 +ATOM 235 O 1 1 -3.104 5.228 5.206 0.00 0.00 0 +ATOM 236 H 1 1 -3.204 5.097 6.157 0.00 0.00 0 +ATOM 237 H 1 1 -3.361 4.317 4.947 0.00 0.00 0 +ATOM 238 O 1 1 -5.388 6.510 4.408 0.00 0.00 0 +ATOM 239 H 1 1 -5.194 7.469 4.760 0.00 0.00 0 +ATOM 240 H 1 1 -4.455 6.306 4.504 0.00 0.00 0 +ATOM 241 O 1 1 -1.270 0.836 1.325 0.00 0.00 0 +ATOM 242 H 1 1 -1.107 0.892 0.307 0.00 0.00 0 +ATOM 243 H 1 1 -0.379 1.409 1.560 0.00 0.00 0 +ATOM 244 O 1 1 0.820 2.360 1.631 0.00 0.00 0 +ATOM 245 H 1 1 0.826 2.620 2.668 0.00 0.00 0 +ATOM 246 H 1 1 1.800 2.152 1.687 0.00 0.00 0 +ATOM 247 O 1 1 -1.177 1.701 4.685 0.00 0.00 0 +ATOM 248 H 1 1 -1.882 2.239 4.357 0.00 0.00 0 +ATOM 249 H 1 1 -0.339 2.168 4.442 0.00 0.00 0 +ATOM 250 O 1 1 1.102 2.874 4.210 0.00 0.00 0 +ATOM 251 H 1 1 1.291 3.796 4.536 0.00 0.00 0 +ATOM 252 H 1 1 1.930 2.443 4.512 0.00 0.00 0 +ATOM 253 O 1 1 1.133 4.945 1.054 0.00 0.00 0 +ATOM 254 H 1 1 0.830 4.007 1.241 0.00 0.00 0 +ATOM 255 H 1 1 0.303 5.532 1.402 0.00 0.00 0 +ATOM 256 O 1 1 -1.133 6.101 1.963 0.00 0.00 0 +ATOM 257 H 1 1 -2.023 5.741 1.696 0.00 0.00 0 +ATOM 258 H 1 1 -1.158 6.181 2.943 0.00 0.00 0 +ATOM 259 O 1 1 1.427 5.300 5.243 0.00 0.00 0 +ATOM 260 H 1 1 1.457 5.263 6.143 0.00 0.00 0 +ATOM 261 H 1 1 2.144 5.831 4.934 0.00 0.00 0 +ATOM 262 O 1 1 -1.027 6.542 4.449 0.00 0.00 0 +ATOM 263 H 1 1 -1.790 6.070 4.740 0.00 0.00 0 +ATOM 264 H 1 1 -0.288 6.289 5.080 0.00 0.00 0 +ATOM 265 O 1 1 3.205 1.200 1.415 0.00 0.00 0 +ATOM 266 H 1 1 3.377 0.892 0.483 0.00 0.00 0 +ATOM 267 H 1 1 3.131 0.298 1.689 0.00 0.00 0 +ATOM 268 O 1 1 5.796 2.344 2.002 0.00 0.00 0 +ATOM 269 H 1 1 4.920 2.009 1.883 0.00 0.00 0 +ATOM 270 H 1 1 5.644 3.187 1.546 0.00 0.00 0 +ATOM 271 O 1 1 3.445 1.295 4.995 0.00 0.00 0 +ATOM 272 H 1 1 3.608 1.214 5.944 0.00 0.00 0 +ATOM 273 H 1 1 4.206 1.866 4.834 0.00 0.00 0 +ATOM 274 O 1 1 5.771 2.821 4.519 0.00 0.00 0 +ATOM 275 H 1 1 5.977 2.638 3.536 0.00 0.00 0 +ATOM 276 H 1 1 5.855 3.794 4.614 0.00 0.00 0 +ATOM 277 O 1 1 5.626 5.078 1.189 0.00 0.00 0 +ATOM 278 H 1 1 5.858 5.206 0.201 0.00 0.00 0 +ATOM 279 H 1 1 6.430 5.537 1.554 0.00 0.00 0 +ATOM 280 O 1 1 3.239 6.487 1.685 0.00 0.00 0 +ATOM 281 H 1 1 2.420 5.836 1.644 0.00 0.00 0 +ATOM 282 H 1 1 3.994 5.984 1.467 0.00 0.00 0 +ATOM 283 O 1 1 5.628 5.521 4.755 0.00 0.00 0 +ATOM 284 H 1 1 5.819 5.529 5.692 0.00 0.00 0 +ATOM 285 H 1 1 6.534 5.847 4.528 0.00 0.00 0 +ATOM 286 O 1 1 3.358 6.707 4.316 0.00 0.00 0 +ATOM 287 H 1 1 3.246 6.555 3.238 0.00 0.00 0 +ATOM 288 H 1 1 4.180 6.241 4.539 0.00 0.00 0 +END +TITLE Step: 410 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.577 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.453 -6.494 -5.025 0.00 0.00 0 +ATOM 2 H 1 1 -4.808 -5.802 -4.746 0.00 0.00 0 +ATOM 3 H 1 1 -6.412 -6.096 -4.738 0.00 0.00 0 +ATOM 4 O 1 1 -3.177 -4.855 -4.526 0.00 0.00 0 +ATOM 5 H 1 1 -2.917 -4.756 -3.630 0.00 0.00 0 +ATOM 6 H 1 1 -3.279 -3.873 -4.631 0.00 0.00 0 +ATOM 7 O 1 1 -5.396 -6.044 -1.462 0.00 0.00 0 +ATOM 8 H 1 1 -6.391 -5.669 -1.436 0.00 0.00 0 +ATOM 9 H 1 1 -5.373 -6.255 -0.549 0.00 0.00 0 +ATOM 10 O 1 1 -2.963 -5.090 -1.963 0.00 0.00 0 +ATOM 11 H 1 1 -3.847 -5.492 -1.777 0.00 0.00 0 +ATOM 12 H 1 1 -3.204 -4.223 -1.598 0.00 0.00 0 +ATOM 13 O 1 1 -3.421 -2.235 -4.954 0.00 0.00 0 +ATOM 14 H 1 1 -2.551 -1.877 -4.600 0.00 0.00 0 +ATOM 15 H 1 1 -3.327 -2.138 -5.894 0.00 0.00 0 +ATOM 16 O 1 1 -5.967 -1.228 -4.615 0.00 0.00 0 +ATOM 17 H 1 1 -5.115 -1.596 -4.863 0.00 0.00 0 +ATOM 18 H 1 1 -5.754 -1.053 -3.514 0.00 0.00 0 +ATOM 19 O 1 1 -3.337 -2.493 -1.234 0.00 0.00 0 +ATOM 20 H 1 1 -2.499 -2.037 -1.446 0.00 0.00 0 +ATOM 21 H 1 1 -3.431 -2.430 -0.286 0.00 0.00 0 +ATOM 22 O 1 1 -5.727 -1.097 -2.102 0.00 0.00 0 +ATOM 23 H 1 1 -4.889 -1.589 -1.790 0.00 0.00 0 +ATOM 24 H 1 1 -6.446 -1.772 -1.753 0.00 0.00 0 +ATOM 25 O 1 1 -1.305 -6.689 -5.073 0.00 0.00 0 +ATOM 26 H 1 1 -1.888 -5.954 -4.855 0.00 0.00 0 +ATOM 27 H 1 1 -1.355 -6.589 -6.089 0.00 0.00 0 +ATOM 28 O 1 1 0.865 -5.122 -4.498 0.00 0.00 0 +ATOM 29 H 1 1 0.019 -5.661 -4.572 0.00 0.00 0 +ATOM 30 H 1 1 0.796 -5.046 -3.501 0.00 0.00 0 +ATOM 31 O 1 1 -1.085 -6.686 -0.986 0.00 0.00 0 +ATOM 32 H 1 1 -1.843 -6.148 -1.280 0.00 0.00 0 +ATOM 33 H 1 1 -1.172 -6.779 -0.064 0.00 0.00 0 +ATOM 34 O 1 1 1.072 -5.240 -1.971 0.00 0.00 0 +ATOM 35 H 1 1 0.362 -5.589 -1.404 0.00 0.00 0 +ATOM 36 H 1 1 1.800 -5.768 -1.806 0.00 0.00 0 +ATOM 37 O 1 1 1.196 -2.671 -4.983 0.00 0.00 0 +ATOM 38 H 1 1 1.014 -3.655 -4.784 0.00 0.00 0 +ATOM 39 H 1 1 1.113 -2.798 -5.960 0.00 0.00 0 +ATOM 40 O 1 1 -1.004 -1.157 -4.425 0.00 0.00 0 +ATOM 41 H 1 1 -0.153 -1.621 -4.541 0.00 0.00 0 +ATOM 42 H 1 1 -0.999 -1.180 -3.374 0.00 0.00 0 +ATOM 43 O 1 1 1.247 -2.634 -1.343 0.00 0.00 0 +ATOM 44 H 1 1 1.276 -3.547 -1.748 0.00 0.00 0 +ATOM 45 H 1 1 2.219 -2.286 -1.479 0.00 0.00 0 +ATOM 46 O 1 1 -0.923 -1.375 -1.878 0.00 0.00 0 +ATOM 47 H 1 1 0.038 -1.813 -1.710 0.00 0.00 0 +ATOM 48 H 1 1 -0.884 -0.397 -1.638 0.00 0.00 0 +ATOM 49 O 1 1 3.420 -6.222 -5.001 0.00 0.00 0 +ATOM 50 H 1 1 2.542 -5.818 -4.880 0.00 0.00 0 +ATOM 51 H 1 1 3.440 -6.432 -6.000 0.00 0.00 0 +ATOM 52 O 1 1 5.832 -5.479 -4.361 0.00 0.00 0 +ATOM 53 H 1 1 5.023 -5.893 -4.655 0.00 0.00 0 +ATOM 54 H 1 1 5.759 -4.662 -4.841 0.00 0.00 0 +ATOM 55 O 1 1 3.551 -6.544 -1.275 0.00 0.00 0 +ATOM 56 H 1 1 3.424 -7.481 -1.406 0.00 0.00 0 +ATOM 57 H 1 1 3.583 -6.484 -0.323 0.00 0.00 0 +ATOM 58 O 1 1 5.758 -5.409 -1.903 0.00 0.00 0 +ATOM 59 H 1 1 5.689 -5.484 -2.891 0.00 0.00 0 +ATOM 60 H 1 1 4.886 -5.828 -1.687 0.00 0.00 0 +ATOM 61 O 1 1 5.593 -2.749 -5.213 0.00 0.00 0 +ATOM 62 H 1 1 6.295 -2.112 -5.053 0.00 0.00 0 +ATOM 63 H 1 1 4.979 -2.270 -4.685 0.00 0.00 0 +ATOM 64 O 1 1 3.563 -1.211 -4.248 0.00 0.00 0 +ATOM 65 H 1 1 2.819 -1.712 -4.504 0.00 0.00 0 +ATOM 66 H 1 1 3.637 -1.385 -3.268 0.00 0.00 0 +ATOM 67 O 1 1 6.092 -2.847 -1.319 0.00 0.00 0 +ATOM 68 H 1 1 6.036 -3.832 -1.527 0.00 0.00 0 +ATOM 69 H 1 1 5.880 -2.849 -0.319 0.00 0.00 0 +ATOM 70 O 1 1 3.507 -1.539 -1.776 0.00 0.00 0 +ATOM 71 H 1 1 4.331 -1.809 -1.523 0.00 0.00 0 +ATOM 72 H 1 1 3.598 -0.592 -1.414 0.00 0.00 0 +ATOM 73 O 1 1 -5.816 1.232 -5.169 0.00 0.00 0 +ATOM 74 H 1 1 -5.949 0.210 -5.093 0.00 0.00 0 +ATOM 75 H 1 1 -5.697 1.311 -6.200 0.00 0.00 0 +ATOM 76 O 1 1 -3.781 2.910 -4.150 0.00 0.00 0 +ATOM 77 H 1 1 -4.491 2.349 -4.463 0.00 0.00 0 +ATOM 78 H 1 1 -3.024 2.337 -4.384 0.00 0.00 0 +ATOM 79 O 1 1 -5.830 1.546 -1.317 0.00 0.00 0 +ATOM 80 H 1 1 -5.805 0.601 -1.580 0.00 0.00 0 +ATOM 81 H 1 1 -6.663 1.835 -1.712 0.00 0.00 0 +ATOM 82 O 1 1 -3.120 2.757 -1.647 0.00 0.00 0 +ATOM 83 H 1 1 -3.207 2.993 -2.531 0.00 0.00 0 +ATOM 84 H 1 1 -3.982 2.382 -1.520 0.00 0.00 0 +ATOM 85 O 1 1 -3.114 5.312 -4.602 0.00 0.00 0 +ATOM 86 H 1 1 -3.391 4.292 -4.335 0.00 0.00 0 +ATOM 87 H 1 1 -3.989 5.937 -4.576 0.00 0.00 0 +ATOM 88 O 1 1 -5.335 6.569 -4.544 0.00 0.00 0 +ATOM 89 H 1 1 -5.369 7.641 -4.767 0.00 0.00 0 +ATOM 90 H 1 1 -5.261 6.748 -3.507 0.00 0.00 0 +ATOM 91 O 1 1 -3.259 5.305 -0.907 0.00 0.00 0 +ATOM 92 H 1 1 -3.251 4.364 -1.241 0.00 0.00 0 +ATOM 93 H 1 1 -2.292 5.659 -1.229 0.00 0.00 0 +ATOM 94 O 1 1 -5.149 6.914 -1.916 0.00 0.00 0 +ATOM 95 H 1 1 -5.216 7.870 -1.716 0.00 0.00 0 +ATOM 96 H 1 1 -4.495 6.497 -1.420 0.00 0.00 0 +ATOM 97 O 1 1 -1.757 1.367 -5.217 0.00 0.00 0 +ATOM 98 H 1 1 -1.501 0.440 -4.874 0.00 0.00 0 +ATOM 99 H 1 1 -1.574 1.219 -6.205 0.00 0.00 0 +ATOM 100 O 1 1 1.124 2.378 -4.531 0.00 0.00 0 +ATOM 101 H 1 1 0.299 2.140 -5.031 0.00 0.00 0 +ATOM 102 H 1 1 0.992 3.428 -4.644 0.00 0.00 0 +ATOM 103 O 1 1 -0.738 1.068 -1.300 0.00 0.00 0 +ATOM 104 H 1 1 -1.443 1.632 -1.569 0.00 0.00 0 +ATOM 105 H 1 1 0.129 1.550 -1.497 0.00 0.00 0 +ATOM 106 O 1 1 1.573 2.284 -2.120 0.00 0.00 0 +ATOM 107 H 1 1 1.319 2.304 -3.103 0.00 0.00 0 +ATOM 108 H 1 1 1.552 3.240 -1.808 0.00 0.00 0 +ATOM 109 O 1 1 1.041 4.918 -4.578 0.00 0.00 0 +ATOM 110 H 1 1 0.289 5.528 -4.524 0.00 0.00 0 +ATOM 111 H 1 1 1.813 5.430 -4.468 0.00 0.00 0 +ATOM 112 O 1 1 -0.964 6.566 -4.248 0.00 0.00 0 +ATOM 113 H 1 1 -1.107 7.488 -4.538 0.00 0.00 0 +ATOM 114 H 1 1 -1.844 6.092 -4.492 0.00 0.00 0 +ATOM 115 O 1 1 1.389 5.012 -1.525 0.00 0.00 0 +ATOM 116 H 1 1 0.467 5.379 -1.661 0.00 0.00 0 +ATOM 117 H 1 1 1.380 5.029 -0.496 0.00 0.00 0 +ATOM 118 O 1 1 -0.927 6.371 -1.767 0.00 0.00 0 +ATOM 119 H 1 1 -0.984 7.421 -1.436 0.00 0.00 0 +ATOM 120 H 1 1 -1.046 6.573 -2.757 0.00 0.00 0 +ATOM 121 O 1 1 3.571 1.431 -4.913 0.00 0.00 0 +ATOM 122 H 1 1 3.685 0.524 -4.511 0.00 0.00 0 +ATOM 123 H 1 1 2.629 1.652 -4.693 0.00 0.00 0 +ATOM 124 O 1 1 5.639 3.008 -4.335 0.00 0.00 0 +ATOM 125 H 1 1 6.367 2.410 -4.711 0.00 0.00 0 +ATOM 126 H 1 1 4.850 2.427 -4.546 0.00 0.00 0 +ATOM 127 O 1 1 3.503 0.914 -1.171 0.00 0.00 0 +ATOM 128 H 1 1 2.711 1.397 -1.652 0.00 0.00 0 +ATOM 129 H 1 1 4.326 1.599 -1.267 0.00 0.00 0 +ATOM 130 O 1 1 5.318 2.978 -1.781 0.00 0.00 0 +ATOM 131 H 1 1 5.421 2.993 -2.764 0.00 0.00 0 +ATOM 132 H 1 1 5.470 3.883 -1.505 0.00 0.00 0 +ATOM 133 O 1 1 5.667 5.544 -5.158 0.00 0.00 0 +ATOM 134 H 1 1 6.492 5.889 -4.685 0.00 0.00 0 +ATOM 135 H 1 1 5.545 4.622 -4.766 0.00 0.00 0 +ATOM 136 O 1 1 3.293 6.507 -4.636 0.00 0.00 0 +ATOM 137 H 1 1 3.460 7.415 -4.774 0.00 0.00 0 +ATOM 138 H 1 1 4.066 6.104 -4.963 0.00 0.00 0 +ATOM 139 O 1 1 5.960 5.668 -1.218 0.00 0.00 0 +ATOM 140 H 1 1 6.696 6.015 -1.769 0.00 0.00 0 +ATOM 141 H 1 1 5.198 6.203 -1.564 0.00 0.00 0 +ATOM 142 O 1 1 3.385 6.513 -2.054 0.00 0.00 0 +ATOM 143 H 1 1 2.585 5.933 -1.845 0.00 0.00 0 +ATOM 144 H 1 1 3.317 6.534 -3.044 0.00 0.00 0 +ATOM 145 O 1 1 -5.691 -6.828 0.853 0.00 0.00 0 +ATOM 146 H 1 1 -6.524 -6.478 1.273 0.00 0.00 0 +ATOM 147 H 1 1 -5.705 -7.754 1.131 0.00 0.00 0 +ATOM 148 O 1 1 -3.677 -5.455 1.576 0.00 0.00 0 +ATOM 149 H 1 1 -4.414 -6.108 1.421 0.00 0.00 0 +ATOM 150 H 1 1 -2.883 -6.085 1.695 0.00 0.00 0 +ATOM 151 O 1 1 -5.705 -6.427 4.835 0.00 0.00 0 +ATOM 152 H 1 1 -5.824 -6.467 5.887 0.00 0.00 0 +ATOM 153 H 1 1 -6.505 -5.742 4.758 0.00 0.00 0 +ATOM 154 O 1 1 -3.551 -5.090 4.203 0.00 0.00 0 +ATOM 155 H 1 1 -3.814 -5.019 3.250 0.00 0.00 0 +ATOM 156 H 1 1 -4.307 -5.629 4.530 0.00 0.00 0 +ATOM 157 O 1 1 -3.597 -2.551 1.425 0.00 0.00 0 +ATOM 158 H 1 1 -3.617 -3.605 1.506 0.00 0.00 0 +ATOM 159 H 1 1 -2.623 -2.323 1.677 0.00 0.00 0 +ATOM 160 O 1 1 -5.848 -1.379 1.614 0.00 0.00 0 +ATOM 161 H 1 1 -4.904 -1.776 1.535 0.00 0.00 0 +ATOM 162 H 1 1 -5.663 -0.432 1.452 0.00 0.00 0 +ATOM 163 O 1 1 -3.344 -2.369 5.133 0.00 0.00 0 +ATOM 164 H 1 1 -3.229 -3.322 4.839 0.00 0.00 0 +ATOM 165 H 1 1 -2.397 -1.885 4.916 0.00 0.00 0 +ATOM 166 O 1 1 -5.824 -1.394 4.428 0.00 0.00 0 +ATOM 167 H 1 1 -5.526 -1.372 3.534 0.00 0.00 0 +ATOM 168 H 1 1 -4.901 -1.856 4.802 0.00 0.00 0 +ATOM 169 O 1 1 -1.323 -6.644 1.856 0.00 0.00 0 +ATOM 170 H 1 1 -0.399 -6.197 1.808 0.00 0.00 0 +ATOM 171 H 1 1 -1.137 -7.627 1.918 0.00 0.00 0 +ATOM 172 O 1 1 0.899 -5.585 1.867 0.00 0.00 0 +ATOM 173 H 1 1 0.993 -5.416 2.842 0.00 0.00 0 +ATOM 174 H 1 1 1.829 -5.945 1.695 0.00 0.00 0 +ATOM 175 O 1 1 -1.346 -6.125 5.049 0.00 0.00 0 +ATOM 176 H 1 1 -2.107 -5.534 4.741 0.00 0.00 0 +ATOM 177 H 1 1 -1.596 -6.742 4.397 0.00 0.00 0 +ATOM 178 O 1 1 1.073 -5.359 4.524 0.00 0.00 0 +ATOM 179 H 1 1 0.154 -5.519 4.866 0.00 0.00 0 +ATOM 180 H 1 1 1.062 -4.428 4.774 0.00 0.00 0 +ATOM 181 O 1 1 1.000 -2.837 1.296 0.00 0.00 0 +ATOM 182 H 1 1 1.183 -2.887 0.244 0.00 0.00 0 +ATOM 183 H 1 1 0.791 -3.858 1.385 0.00 0.00 0 +ATOM 184 O 1 1 -1.233 -1.678 2.005 0.00 0.00 0 +ATOM 185 H 1 1 -0.343 -1.894 1.870 0.00 0.00 0 +ATOM 186 H 1 1 -1.320 -0.775 1.703 0.00 0.00 0 +ATOM 187 O 1 1 0.971 -2.755 5.016 0.00 0.00 0 +ATOM 188 H 1 1 0.096 -2.191 4.948 0.00 0.00 0 +ATOM 189 H 1 1 1.755 -2.127 4.949 0.00 0.00 0 +ATOM 190 O 1 1 -1.168 -1.237 4.537 0.00 0.00 0 +ATOM 191 H 1 1 -1.334 -1.365 3.468 0.00 0.00 0 +ATOM 192 H 1 1 -1.026 -0.283 4.590 0.00 0.00 0 +ATOM 193 O 1 1 3.233 -6.639 1.456 0.00 0.00 0 +ATOM 194 H 1 1 4.215 -6.473 1.595 0.00 0.00 0 +ATOM 195 H 1 1 3.326 -7.591 1.524 0.00 0.00 0 +ATOM 196 O 1 1 5.825 -5.524 1.863 0.00 0.00 0 +ATOM 197 H 1 1 5.692 -5.296 2.797 0.00 0.00 0 +ATOM 198 H 1 1 5.728 -4.543 1.586 0.00 0.00 0 +ATOM 199 O 1 1 3.444 -6.346 4.965 0.00 0.00 0 +ATOM 200 H 1 1 2.544 -5.977 4.839 0.00 0.00 0 +ATOM 201 H 1 1 3.307 -7.235 4.581 0.00 0.00 0 +ATOM 202 O 1 1 5.669 -4.966 4.446 0.00 0.00 0 +ATOM 203 H 1 1 4.822 -5.447 4.740 0.00 0.00 0 +ATOM 204 H 1 1 5.307 -4.006 4.486 0.00 0.00 0 +ATOM 205 O 1 1 5.692 -2.944 1.425 0.00 0.00 0 +ATOM 206 H 1 1 6.564 -2.261 1.573 0.00 0.00 0 +ATOM 207 H 1 1 5.162 -2.476 2.101 0.00 0.00 0 +ATOM 208 O 1 1 3.211 -1.276 1.978 0.00 0.00 0 +ATOM 209 H 1 1 2.532 -1.972 1.803 0.00 0.00 0 +ATOM 210 H 1 1 3.100 -1.205 2.997 0.00 0.00 0 +ATOM 211 O 1 1 5.289 -2.262 4.758 0.00 0.00 0 +ATOM 212 H 1 1 5.429 -2.484 5.648 0.00 0.00 0 +ATOM 213 H 1 1 6.194 -1.879 4.559 0.00 0.00 0 +ATOM 214 O 1 1 2.926 -1.116 4.608 0.00 0.00 0 +ATOM 215 H 1 1 3.774 -1.685 4.692 0.00 0.00 0 +ATOM 216 H 1 1 3.332 -0.184 4.753 0.00 0.00 0 +ATOM 217 O 1 1 -5.594 1.169 1.282 0.00 0.00 0 +ATOM 218 H 1 1 -5.694 1.313 0.312 0.00 0.00 0 +ATOM 219 H 1 1 -6.395 1.597 1.630 0.00 0.00 0 +ATOM 220 O 1 1 -3.312 2.388 1.877 0.00 0.00 0 +ATOM 221 H 1 1 -4.094 1.866 1.679 0.00 0.00 0 +ATOM 222 H 1 1 -2.607 1.721 1.720 0.00 0.00 0 +ATOM 223 O 1 1 -5.639 1.270 4.757 0.00 0.00 0 +ATOM 224 H 1 1 -5.729 0.318 4.601 0.00 0.00 0 +ATOM 225 H 1 1 -6.511 1.643 4.613 0.00 0.00 0 +ATOM 226 O 1 1 -3.667 2.832 4.467 0.00 0.00 0 +ATOM 227 H 1 1 -3.533 2.860 3.452 0.00 0.00 0 +ATOM 228 H 1 1 -4.365 2.183 4.515 0.00 0.00 0 +ATOM 229 O 1 1 -3.564 4.953 1.631 0.00 0.00 0 +ATOM 230 H 1 1 -3.526 4.982 0.632 0.00 0.00 0 +ATOM 231 H 1 1 -3.508 3.935 1.732 0.00 0.00 0 +ATOM 232 O 1 1 -5.862 6.242 1.909 0.00 0.00 0 +ATOM 233 H 1 1 -5.005 5.742 1.945 0.00 0.00 0 +ATOM 234 H 1 1 -5.716 6.467 2.877 0.00 0.00 0 +ATOM 235 O 1 1 -3.112 5.237 5.226 0.00 0.00 0 +ATOM 236 H 1 1 -3.231 5.181 6.188 0.00 0.00 0 +ATOM 237 H 1 1 -3.249 4.238 4.986 0.00 0.00 0 +ATOM 238 O 1 1 -5.377 6.514 4.438 0.00 0.00 0 +ATOM 239 H 1 1 -5.182 7.413 4.692 0.00 0.00 0 +ATOM 240 H 1 1 -4.465 6.328 4.529 0.00 0.00 0 +ATOM 241 O 1 1 -1.253 0.848 1.307 0.00 0.00 0 +ATOM 242 H 1 1 -1.196 0.784 0.338 0.00 0.00 0 +ATOM 243 H 1 1 -0.472 1.384 1.556 0.00 0.00 0 +ATOM 244 O 1 1 0.821 2.363 1.636 0.00 0.00 0 +ATOM 245 H 1 1 0.841 2.651 2.667 0.00 0.00 0 +ATOM 246 H 1 1 1.728 2.210 1.644 0.00 0.00 0 +ATOM 247 O 1 1 -1.201 1.687 4.705 0.00 0.00 0 +ATOM 248 H 1 1 -1.917 2.226 4.366 0.00 0.00 0 +ATOM 249 H 1 1 -0.445 2.224 4.374 0.00 0.00 0 +ATOM 250 O 1 1 1.099 2.877 4.219 0.00 0.00 0 +ATOM 251 H 1 1 1.330 3.775 4.573 0.00 0.00 0 +ATOM 252 H 1 1 1.888 2.435 4.562 0.00 0.00 0 +ATOM 253 O 1 1 1.112 4.937 1.065 0.00 0.00 0 +ATOM 254 H 1 1 0.715 4.036 1.232 0.00 0.00 0 +ATOM 255 H 1 1 0.338 5.504 1.424 0.00 0.00 0 +ATOM 256 O 1 1 -1.121 6.111 1.968 0.00 0.00 0 +ATOM 257 H 1 1 -1.986 5.784 1.703 0.00 0.00 0 +ATOM 258 H 1 1 -1.181 6.226 3.021 0.00 0.00 0 +ATOM 259 O 1 1 1.418 5.292 5.258 0.00 0.00 0 +ATOM 260 H 1 1 1.359 5.262 6.220 0.00 0.00 0 +ATOM 261 H 1 1 2.231 5.878 4.911 0.00 0.00 0 +ATOM 262 O 1 1 -1.013 6.549 4.450 0.00 0.00 0 +ATOM 263 H 1 1 -1.816 6.065 4.739 0.00 0.00 0 +ATOM 264 H 1 1 -0.294 6.405 5.050 0.00 0.00 0 +ATOM 265 O 1 1 3.217 1.202 1.409 0.00 0.00 0 +ATOM 266 H 1 1 3.391 0.916 0.467 0.00 0.00 0 +ATOM 267 H 1 1 3.168 0.267 1.724 0.00 0.00 0 +ATOM 268 O 1 1 5.798 2.331 2.011 0.00 0.00 0 +ATOM 269 H 1 1 4.882 2.059 1.908 0.00 0.00 0 +ATOM 270 H 1 1 5.615 3.228 1.613 0.00 0.00 0 +ATOM 271 O 1 1 3.442 1.287 4.995 0.00 0.00 0 +ATOM 272 H 1 1 3.630 1.237 6.007 0.00 0.00 0 +ATOM 273 H 1 1 4.212 1.833 4.817 0.00 0.00 0 +ATOM 274 O 1 1 5.778 2.829 4.549 0.00 0.00 0 +ATOM 275 H 1 1 6.043 2.721 3.567 0.00 0.00 0 +ATOM 276 H 1 1 5.801 3.811 4.563 0.00 0.00 0 +ATOM 277 O 1 1 5.639 5.069 1.183 0.00 0.00 0 +ATOM 278 H 1 1 5.814 5.135 0.206 0.00 0.00 0 +ATOM 279 H 1 1 6.436 5.561 1.553 0.00 0.00 0 +ATOM 280 O 1 1 3.251 6.479 1.688 0.00 0.00 0 +ATOM 281 H 1 1 2.494 5.925 1.611 0.00 0.00 0 +ATOM 282 H 1 1 4.002 5.968 1.386 0.00 0.00 0 +ATOM 283 O 1 1 5.619 5.535 4.757 0.00 0.00 0 +ATOM 284 H 1 1 5.768 5.498 5.751 0.00 0.00 0 +ATOM 285 H 1 1 6.470 5.841 4.571 0.00 0.00 0 +ATOM 286 O 1 1 3.349 6.701 4.312 0.00 0.00 0 +ATOM 287 H 1 1 3.297 6.573 3.298 0.00 0.00 0 +ATOM 288 H 1 1 4.166 6.270 4.481 0.00 0.00 0 +END +TITLE Step: 420 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.613 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.441 -6.507 -5.042 0.00 0.00 0 +ATOM 2 H 1 1 -4.826 -5.811 -4.799 0.00 0.00 0 +ATOM 3 H 1 1 -6.352 -6.110 -4.710 0.00 0.00 0 +ATOM 4 O 1 1 -3.171 -4.856 -4.547 0.00 0.00 0 +ATOM 5 H 1 1 -2.905 -4.858 -3.593 0.00 0.00 0 +ATOM 6 H 1 1 -3.348 -3.891 -4.648 0.00 0.00 0 +ATOM 7 O 1 1 -5.400 -6.056 -1.455 0.00 0.00 0 +ATOM 8 H 1 1 -6.303 -5.778 -1.499 0.00 0.00 0 +ATOM 9 H 1 1 -5.353 -6.270 -0.481 0.00 0.00 0 +ATOM 10 O 1 1 -2.951 -5.078 -1.977 0.00 0.00 0 +ATOM 11 H 1 1 -3.892 -5.452 -1.780 0.00 0.00 0 +ATOM 12 H 1 1 -3.164 -4.194 -1.641 0.00 0.00 0 +ATOM 13 O 1 1 -3.434 -2.244 -4.955 0.00 0.00 0 +ATOM 14 H 1 1 -2.600 -1.819 -4.639 0.00 0.00 0 +ATOM 15 H 1 1 -3.315 -2.146 -5.933 0.00 0.00 0 +ATOM 16 O 1 1 -5.968 -1.207 -4.622 0.00 0.00 0 +ATOM 17 H 1 1 -5.121 -1.570 -4.886 0.00 0.00 0 +ATOM 18 H 1 1 -5.792 -1.065 -3.584 0.00 0.00 0 +ATOM 19 O 1 1 -3.347 -2.479 -1.249 0.00 0.00 0 +ATOM 20 H 1 1 -2.486 -2.076 -1.418 0.00 0.00 0 +ATOM 21 H 1 1 -3.413 -2.358 -0.290 0.00 0.00 0 +ATOM 22 O 1 1 -5.719 -1.086 -2.108 0.00 0.00 0 +ATOM 23 H 1 1 -4.931 -1.567 -1.856 0.00 0.00 0 +ATOM 24 H 1 1 -6.400 -1.827 -1.763 0.00 0.00 0 +ATOM 25 O 1 1 -1.311 -6.687 -5.086 0.00 0.00 0 +ATOM 26 H 1 1 -1.936 -5.948 -4.870 0.00 0.00 0 +ATOM 27 H 1 1 -1.346 -6.568 -6.119 0.00 0.00 0 +ATOM 28 O 1 1 0.854 -5.132 -4.508 0.00 0.00 0 +ATOM 29 H 1 1 0.090 -5.662 -4.517 0.00 0.00 0 +ATOM 30 H 1 1 0.784 -5.040 -3.578 0.00 0.00 0 +ATOM 31 O 1 1 -1.089 -6.694 -0.987 0.00 0.00 0 +ATOM 32 H 1 1 -1.858 -6.142 -1.282 0.00 0.00 0 +ATOM 33 H 1 1 -1.205 -6.753 0.027 0.00 0.00 0 +ATOM 34 O 1 1 1.072 -5.242 -1.976 0.00 0.00 0 +ATOM 35 H 1 1 0.355 -5.614 -1.376 0.00 0.00 0 +ATOM 36 H 1 1 1.886 -5.847 -1.785 0.00 0.00 0 +ATOM 37 O 1 1 1.175 -2.659 -5.016 0.00 0.00 0 +ATOM 38 H 1 1 1.006 -3.628 -4.769 0.00 0.00 0 +ATOM 39 H 1 1 1.132 -2.817 -5.975 0.00 0.00 0 +ATOM 40 O 1 1 -1.001 -1.152 -4.434 0.00 0.00 0 +ATOM 41 H 1 1 -0.184 -1.669 -4.504 0.00 0.00 0 +ATOM 42 H 1 1 -1.019 -1.240 -3.395 0.00 0.00 0 +ATOM 43 O 1 1 1.265 -2.617 -1.344 0.00 0.00 0 +ATOM 44 H 1 1 1.261 -3.579 -1.681 0.00 0.00 0 +ATOM 45 H 1 1 2.198 -2.318 -1.472 0.00 0.00 0 +ATOM 46 O 1 1 -0.939 -1.383 -1.875 0.00 0.00 0 +ATOM 47 H 1 1 -0.044 -1.744 -1.738 0.00 0.00 0 +ATOM 48 H 1 1 -0.899 -0.438 -1.628 0.00 0.00 0 +ATOM 49 O 1 1 3.418 -6.211 -5.027 0.00 0.00 0 +ATOM 50 H 1 1 2.583 -5.816 -4.848 0.00 0.00 0 +ATOM 51 H 1 1 3.459 -6.317 -5.994 0.00 0.00 0 +ATOM 52 O 1 1 5.838 -5.484 -4.391 0.00 0.00 0 +ATOM 53 H 1 1 4.983 -5.848 -4.627 0.00 0.00 0 +ATOM 54 H 1 1 5.794 -4.642 -4.928 0.00 0.00 0 +ATOM 55 O 1 1 3.554 -6.571 -1.255 0.00 0.00 0 +ATOM 56 H 1 1 3.440 -7.501 -1.385 0.00 0.00 0 +ATOM 57 H 1 1 3.544 -6.498 -0.298 0.00 0.00 0 +ATOM 58 O 1 1 5.752 -5.403 -1.895 0.00 0.00 0 +ATOM 59 H 1 1 5.674 -5.500 -2.911 0.00 0.00 0 +ATOM 60 H 1 1 4.876 -5.843 -1.684 0.00 0.00 0 +ATOM 61 O 1 1 5.592 -2.735 -5.247 0.00 0.00 0 +ATOM 62 H 1 1 6.363 -2.053 -5.036 0.00 0.00 0 +ATOM 63 H 1 1 4.894 -2.222 -4.684 0.00 0.00 0 +ATOM 64 O 1 1 3.574 -1.203 -4.273 0.00 0.00 0 +ATOM 65 H 1 1 2.777 -1.815 -4.487 0.00 0.00 0 +ATOM 66 H 1 1 3.531 -1.327 -3.266 0.00 0.00 0 +ATOM 67 O 1 1 6.092 -2.837 -1.310 0.00 0.00 0 +ATOM 68 H 1 1 6.010 -3.836 -1.616 0.00 0.00 0 +ATOM 69 H 1 1 5.938 -2.966 -0.335 0.00 0.00 0 +ATOM 70 O 1 1 3.515 -1.551 -1.782 0.00 0.00 0 +ATOM 71 H 1 1 4.433 -1.873 -1.428 0.00 0.00 0 +ATOM 72 H 1 1 3.531 -0.575 -1.352 0.00 0.00 0 +ATOM 73 O 1 1 -5.815 1.231 -5.182 0.00 0.00 0 +ATOM 74 H 1 1 -5.960 0.174 -5.124 0.00 0.00 0 +ATOM 75 H 1 1 -5.653 1.274 -6.140 0.00 0.00 0 +ATOM 76 O 1 1 -3.787 2.908 -4.141 0.00 0.00 0 +ATOM 77 H 1 1 -4.491 2.337 -4.409 0.00 0.00 0 +ATOM 78 H 1 1 -3.027 2.343 -4.436 0.00 0.00 0 +ATOM 79 O 1 1 -5.838 1.551 -1.322 0.00 0.00 0 +ATOM 80 H 1 1 -5.829 0.588 -1.584 0.00 0.00 0 +ATOM 81 H 1 1 -6.656 1.805 -1.714 0.00 0.00 0 +ATOM 82 O 1 1 -3.107 2.770 -1.649 0.00 0.00 0 +ATOM 83 H 1 1 -3.250 2.981 -2.625 0.00 0.00 0 +ATOM 84 H 1 1 -3.991 2.353 -1.571 0.00 0.00 0 +ATOM 85 O 1 1 -3.108 5.304 -4.618 0.00 0.00 0 +ATOM 86 H 1 1 -3.346 4.330 -4.389 0.00 0.00 0 +ATOM 87 H 1 1 -4.014 5.890 -4.597 0.00 0.00 0 +ATOM 88 O 1 1 -5.334 6.572 -4.561 0.00 0.00 0 +ATOM 89 H 1 1 -5.397 7.600 -4.780 0.00 0.00 0 +ATOM 90 H 1 1 -5.246 6.635 -3.550 0.00 0.00 0 +ATOM 91 O 1 1 -3.234 5.312 -0.888 0.00 0.00 0 +ATOM 92 H 1 1 -3.248 4.382 -1.195 0.00 0.00 0 +ATOM 93 H 1 1 -2.297 5.634 -1.138 0.00 0.00 0 +ATOM 94 O 1 1 -5.152 6.923 -1.934 0.00 0.00 0 +ATOM 95 H 1 1 -5.213 7.932 -1.695 0.00 0.00 0 +ATOM 96 H 1 1 -4.425 6.454 -1.412 0.00 0.00 0 +ATOM 97 O 1 1 -1.752 1.366 -5.237 0.00 0.00 0 +ATOM 98 H 1 1 -1.484 0.457 -4.895 0.00 0.00 0 +ATOM 99 H 1 1 -1.556 1.254 -6.247 0.00 0.00 0 +ATOM 100 O 1 1 1.134 2.369 -4.534 0.00 0.00 0 +ATOM 101 H 1 1 0.345 2.142 -5.002 0.00 0.00 0 +ATOM 102 H 1 1 0.991 3.386 -4.697 0.00 0.00 0 +ATOM 103 O 1 1 -0.728 1.053 -1.309 0.00 0.00 0 +ATOM 104 H 1 1 -1.419 1.657 -1.605 0.00 0.00 0 +ATOM 105 H 1 1 0.114 1.525 -1.438 0.00 0.00 0 +ATOM 106 O 1 1 1.558 2.281 -2.129 0.00 0.00 0 +ATOM 107 H 1 1 1.335 2.290 -3.119 0.00 0.00 0 +ATOM 108 H 1 1 1.484 3.282 -1.911 0.00 0.00 0 +ATOM 109 O 1 1 1.049 4.930 -4.610 0.00 0.00 0 +ATOM 110 H 1 1 0.254 5.595 -4.462 0.00 0.00 0 +ATOM 111 H 1 1 1.855 5.472 -4.465 0.00 0.00 0 +ATOM 112 O 1 1 -0.953 6.556 -4.250 0.00 0.00 0 +ATOM 113 H 1 1 -1.049 7.537 -4.546 0.00 0.00 0 +ATOM 114 H 1 1 -1.862 6.088 -4.484 0.00 0.00 0 +ATOM 115 O 1 1 1.392 5.008 -1.510 0.00 0.00 0 +ATOM 116 H 1 1 0.480 5.381 -1.611 0.00 0.00 0 +ATOM 117 H 1 1 1.365 5.021 -0.557 0.00 0.00 0 +ATOM 118 O 1 1 -0.929 6.366 -1.773 0.00 0.00 0 +ATOM 119 H 1 1 -0.924 7.293 -1.409 0.00 0.00 0 +ATOM 120 H 1 1 -1.056 6.567 -2.782 0.00 0.00 0 +ATOM 121 O 1 1 3.553 1.454 -4.935 0.00 0.00 0 +ATOM 122 H 1 1 3.648 0.514 -4.554 0.00 0.00 0 +ATOM 123 H 1 1 2.706 1.599 -4.678 0.00 0.00 0 +ATOM 124 O 1 1 5.636 3.014 -4.346 0.00 0.00 0 +ATOM 125 H 1 1 6.400 2.537 -4.745 0.00 0.00 0 +ATOM 126 H 1 1 4.868 2.399 -4.609 0.00 0.00 0 +ATOM 127 O 1 1 3.513 0.895 -1.157 0.00 0.00 0 +ATOM 128 H 1 1 2.718 1.372 -1.640 0.00 0.00 0 +ATOM 129 H 1 1 4.341 1.517 -1.281 0.00 0.00 0 +ATOM 130 O 1 1 5.314 2.990 -1.795 0.00 0.00 0 +ATOM 131 H 1 1 5.365 3.005 -2.821 0.00 0.00 0 +ATOM 132 H 1 1 5.450 3.899 -1.512 0.00 0.00 0 +ATOM 133 O 1 1 5.656 5.543 -5.173 0.00 0.00 0 +ATOM 134 H 1 1 6.513 5.846 -4.808 0.00 0.00 0 +ATOM 135 H 1 1 5.547 4.594 -4.795 0.00 0.00 0 +ATOM 136 O 1 1 3.273 6.509 -4.669 0.00 0.00 0 +ATOM 137 H 1 1 3.502 7.427 -4.741 0.00 0.00 0 +ATOM 138 H 1 1 4.128 6.139 -5.024 0.00 0.00 0 +ATOM 139 O 1 1 5.957 5.650 -1.257 0.00 0.00 0 +ATOM 140 H 1 1 6.694 6.006 -1.807 0.00 0.00 0 +ATOM 141 H 1 1 5.215 6.122 -1.544 0.00 0.00 0 +ATOM 142 O 1 1 3.385 6.512 -2.034 0.00 0.00 0 +ATOM 143 H 1 1 2.584 5.912 -1.902 0.00 0.00 0 +ATOM 144 H 1 1 3.375 6.514 -3.024 0.00 0.00 0 +ATOM 145 O 1 1 -5.692 -6.834 0.858 0.00 0.00 0 +ATOM 146 H 1 1 -6.537 -6.419 1.263 0.00 0.00 0 +ATOM 147 H 1 1 -5.718 -7.815 1.212 0.00 0.00 0 +ATOM 148 O 1 1 -3.661 -5.445 1.580 0.00 0.00 0 +ATOM 149 H 1 1 -4.363 -6.126 1.373 0.00 0.00 0 +ATOM 150 H 1 1 -2.849 -6.017 1.749 0.00 0.00 0 +ATOM 151 O 1 1 -5.702 -6.409 4.832 0.00 0.00 0 +ATOM 152 H 1 1 -5.782 -6.562 5.804 0.00 0.00 0 +ATOM 153 H 1 1 -6.466 -5.779 4.739 0.00 0.00 0 +ATOM 154 O 1 1 -3.559 -5.089 4.215 0.00 0.00 0 +ATOM 155 H 1 1 -3.853 -5.016 3.300 0.00 0.00 0 +ATOM 156 H 1 1 -4.390 -5.599 4.503 0.00 0.00 0 +ATOM 157 O 1 1 -3.610 -2.549 1.429 0.00 0.00 0 +ATOM 158 H 1 1 -3.636 -3.512 1.492 0.00 0.00 0 +ATOM 159 H 1 1 -2.649 -2.505 1.612 0.00 0.00 0 +ATOM 160 O 1 1 -5.845 -1.373 1.629 0.00 0.00 0 +ATOM 161 H 1 1 -4.884 -1.779 1.543 0.00 0.00 0 +ATOM 162 H 1 1 -5.664 -0.420 1.560 0.00 0.00 0 +ATOM 163 O 1 1 -3.342 -2.382 5.155 0.00 0.00 0 +ATOM 164 H 1 1 -3.192 -3.291 4.892 0.00 0.00 0 +ATOM 165 H 1 1 -2.460 -1.887 4.874 0.00 0.00 0 +ATOM 166 O 1 1 -5.829 -1.414 4.434 0.00 0.00 0 +ATOM 167 H 1 1 -5.529 -1.376 3.466 0.00 0.00 0 +ATOM 168 H 1 1 -4.966 -1.883 4.793 0.00 0.00 0 +ATOM 169 O 1 1 -1.326 -6.646 1.846 0.00 0.00 0 +ATOM 170 H 1 1 -0.372 -6.179 1.836 0.00 0.00 0 +ATOM 171 H 1 1 -1.108 -7.616 1.919 0.00 0.00 0 +ATOM 172 O 1 1 0.911 -5.583 1.885 0.00 0.00 0 +ATOM 173 H 1 1 1.085 -5.377 2.819 0.00 0.00 0 +ATOM 174 H 1 1 1.814 -5.962 1.769 0.00 0.00 0 +ATOM 175 O 1 1 -1.340 -6.117 5.050 0.00 0.00 0 +ATOM 176 H 1 1 -2.066 -5.463 4.725 0.00 0.00 0 +ATOM 177 H 1 1 -1.588 -6.843 4.466 0.00 0.00 0 +ATOM 178 O 1 1 1.064 -5.357 4.524 0.00 0.00 0 +ATOM 179 H 1 1 0.147 -5.594 4.859 0.00 0.00 0 +ATOM 180 H 1 1 1.116 -4.384 4.806 0.00 0.00 0 +ATOM 181 O 1 1 0.996 -2.827 1.292 0.00 0.00 0 +ATOM 182 H 1 1 1.110 -2.917 0.355 0.00 0.00 0 +ATOM 183 H 1 1 0.731 -3.704 1.397 0.00 0.00 0 +ATOM 184 O 1 1 -1.247 -1.672 2.027 0.00 0.00 0 +ATOM 185 H 1 1 -0.268 -1.876 1.850 0.00 0.00 0 +ATOM 186 H 1 1 -1.315 -0.737 1.677 0.00 0.00 0 +ATOM 187 O 1 1 0.962 -2.757 5.036 0.00 0.00 0 +ATOM 188 H 1 1 0.120 -2.169 4.927 0.00 0.00 0 +ATOM 189 H 1 1 1.709 -2.112 4.942 0.00 0.00 0 +ATOM 190 O 1 1 -1.155 -1.234 4.543 0.00 0.00 0 +ATOM 191 H 1 1 -1.337 -1.319 3.558 0.00 0.00 0 +ATOM 192 H 1 1 -1.059 -0.320 4.532 0.00 0.00 0 +ATOM 193 O 1 1 3.253 -6.647 1.451 0.00 0.00 0 +ATOM 194 H 1 1 4.144 -6.437 1.572 0.00 0.00 0 +ATOM 195 H 1 1 3.313 -7.618 1.559 0.00 0.00 0 +ATOM 196 O 1 1 5.826 -5.518 1.869 0.00 0.00 0 +ATOM 197 H 1 1 5.699 -5.279 2.819 0.00 0.00 0 +ATOM 198 H 1 1 5.683 -4.612 1.593 0.00 0.00 0 +ATOM 199 O 1 1 3.454 -6.362 4.996 0.00 0.00 0 +ATOM 200 H 1 1 2.541 -5.971 4.758 0.00 0.00 0 +ATOM 201 H 1 1 3.325 -7.246 4.587 0.00 0.00 0 +ATOM 202 O 1 1 5.676 -4.961 4.472 0.00 0.00 0 +ATOM 203 H 1 1 4.898 -5.464 4.735 0.00 0.00 0 +ATOM 204 H 1 1 5.351 -4.019 4.442 0.00 0.00 0 +ATOM 205 O 1 1 5.675 -2.940 1.424 0.00 0.00 0 +ATOM 206 H 1 1 6.456 -2.291 1.537 0.00 0.00 0 +ATOM 207 H 1 1 5.196 -2.518 2.145 0.00 0.00 0 +ATOM 208 O 1 1 3.200 -1.265 1.995 0.00 0.00 0 +ATOM 209 H 1 1 2.494 -1.891 1.825 0.00 0.00 0 +ATOM 210 H 1 1 3.142 -1.237 2.982 0.00 0.00 0 +ATOM 211 O 1 1 5.294 -2.277 4.765 0.00 0.00 0 +ATOM 212 H 1 1 5.414 -2.489 5.767 0.00 0.00 0 +ATOM 213 H 1 1 6.182 -1.872 4.599 0.00 0.00 0 +ATOM 214 O 1 1 2.925 -1.120 4.610 0.00 0.00 0 +ATOM 215 H 1 1 3.779 -1.637 4.718 0.00 0.00 0 +ATOM 216 H 1 1 3.245 -0.179 4.806 0.00 0.00 0 +ATOM 217 O 1 1 -5.595 1.155 1.292 0.00 0.00 0 +ATOM 218 H 1 1 -5.696 1.358 0.305 0.00 0.00 0 +ATOM 219 H 1 1 -6.415 1.602 1.644 0.00 0.00 0 +ATOM 220 O 1 1 -3.308 2.394 1.890 0.00 0.00 0 +ATOM 221 H 1 1 -4.085 1.835 1.699 0.00 0.00 0 +ATOM 222 H 1 1 -2.618 1.709 1.733 0.00 0.00 0 +ATOM 223 O 1 1 -5.624 1.264 4.775 0.00 0.00 0 +ATOM 224 H 1 1 -5.726 0.290 4.620 0.00 0.00 0 +ATOM 225 H 1 1 -6.506 1.613 4.696 0.00 0.00 0 +ATOM 226 O 1 1 -3.674 2.837 4.459 0.00 0.00 0 +ATOM 227 H 1 1 -3.607 2.821 3.474 0.00 0.00 0 +ATOM 228 H 1 1 -4.339 2.078 4.580 0.00 0.00 0 +ATOM 229 O 1 1 -3.567 4.960 1.634 0.00 0.00 0 +ATOM 230 H 1 1 -3.532 5.018 0.617 0.00 0.00 0 +ATOM 231 H 1 1 -3.449 3.947 1.715 0.00 0.00 0 +ATOM 232 O 1 1 -5.857 6.234 1.926 0.00 0.00 0 +ATOM 233 H 1 1 -5.022 5.699 1.976 0.00 0.00 0 +ATOM 234 H 1 1 -5.817 6.501 2.839 0.00 0.00 0 +ATOM 235 O 1 1 -3.120 5.243 5.246 0.00 0.00 0 +ATOM 236 H 1 1 -3.253 5.254 6.235 0.00 0.00 0 +ATOM 237 H 1 1 -3.158 4.219 5.032 0.00 0.00 0 +ATOM 238 O 1 1 -5.367 6.520 4.464 0.00 0.00 0 +ATOM 239 H 1 1 -5.236 7.417 4.630 0.00 0.00 0 +ATOM 240 H 1 1 -4.402 6.259 4.592 0.00 0.00 0 +ATOM 241 O 1 1 -1.239 0.855 1.293 0.00 0.00 0 +ATOM 242 H 1 1 -1.242 0.711 0.346 0.00 0.00 0 +ATOM 243 H 1 1 -0.512 1.390 1.507 0.00 0.00 0 +ATOM 244 O 1 1 0.812 2.374 1.656 0.00 0.00 0 +ATOM 245 H 1 1 0.849 2.641 2.570 0.00 0.00 0 +ATOM 246 H 1 1 1.791 2.200 1.548 0.00 0.00 0 +ATOM 247 O 1 1 -1.220 1.673 4.728 0.00 0.00 0 +ATOM 248 H 1 1 -1.985 2.216 4.395 0.00 0.00 0 +ATOM 249 H 1 1 -0.528 2.266 4.340 0.00 0.00 0 +ATOM 250 O 1 1 1.098 2.880 4.227 0.00 0.00 0 +ATOM 251 H 1 1 1.334 3.770 4.609 0.00 0.00 0 +ATOM 252 H 1 1 1.856 2.397 4.614 0.00 0.00 0 +ATOM 253 O 1 1 1.086 4.931 1.077 0.00 0.00 0 +ATOM 254 H 1 1 0.628 4.094 1.221 0.00 0.00 0 +ATOM 255 H 1 1 0.387 5.437 1.439 0.00 0.00 0 +ATOM 256 O 1 1 -1.106 6.125 1.973 0.00 0.00 0 +ATOM 257 H 1 1 -1.990 5.810 1.748 0.00 0.00 0 +ATOM 258 H 1 1 -1.186 6.264 3.025 0.00 0.00 0 +ATOM 259 O 1 1 1.411 5.281 5.270 0.00 0.00 0 +ATOM 260 H 1 1 1.296 5.281 6.307 0.00 0.00 0 +ATOM 261 H 1 1 2.247 5.898 4.957 0.00 0.00 0 +ATOM 262 O 1 1 -1.001 6.556 4.450 0.00 0.00 0 +ATOM 263 H 1 1 -1.839 6.031 4.798 0.00 0.00 0 +ATOM 264 H 1 1 -0.283 6.474 5.048 0.00 0.00 0 +ATOM 265 O 1 1 3.235 1.205 1.403 0.00 0.00 0 +ATOM 266 H 1 1 3.372 0.975 0.457 0.00 0.00 0 +ATOM 267 H 1 1 3.202 0.223 1.762 0.00 0.00 0 +ATOM 268 O 1 1 5.798 2.326 2.019 0.00 0.00 0 +ATOM 269 H 1 1 4.813 2.058 1.934 0.00 0.00 0 +ATOM 270 H 1 1 5.627 3.254 1.697 0.00 0.00 0 +ATOM 271 O 1 1 3.441 1.281 5.005 0.00 0.00 0 +ATOM 272 H 1 1 3.603 1.288 6.013 0.00 0.00 0 +ATOM 273 H 1 1 4.254 1.815 4.780 0.00 0.00 0 +ATOM 274 O 1 1 5.785 2.837 4.578 0.00 0.00 0 +ATOM 275 H 1 1 6.055 2.804 3.659 0.00 0.00 0 +ATOM 276 H 1 1 5.713 3.824 4.533 0.00 0.00 0 +ATOM 277 O 1 1 5.642 5.053 1.185 0.00 0.00 0 +ATOM 278 H 1 1 5.792 5.111 0.214 0.00 0.00 0 +ATOM 279 H 1 1 6.452 5.594 1.520 0.00 0.00 0 +ATOM 280 O 1 1 3.266 6.474 1.697 0.00 0.00 0 +ATOM 281 H 1 1 2.505 5.928 1.520 0.00 0.00 0 +ATOM 282 H 1 1 4.040 5.904 1.284 0.00 0.00 0 +ATOM 283 O 1 1 5.606 5.545 4.767 0.00 0.00 0 +ATOM 284 H 1 1 5.686 5.483 5.793 0.00 0.00 0 +ATOM 285 H 1 1 6.522 5.886 4.589 0.00 0.00 0 +ATOM 286 O 1 1 3.332 6.700 4.308 0.00 0.00 0 +ATOM 287 H 1 1 3.368 6.618 3.412 0.00 0.00 0 +ATOM 288 H 1 1 4.264 6.237 4.440 0.00 0.00 0 +END +TITLE Step: 430 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.655 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.437 -6.521 -5.064 0.00 0.00 0 +ATOM 2 H 1 1 -4.808 -5.810 -4.842 0.00 0.00 0 +ATOM 3 H 1 1 -6.222 -6.134 -4.685 0.00 0.00 0 +ATOM 4 O 1 1 -3.166 -4.854 -4.569 0.00 0.00 0 +ATOM 5 H 1 1 -2.920 -4.970 -3.549 0.00 0.00 0 +ATOM 6 H 1 1 -3.416 -3.912 -4.679 0.00 0.00 0 +ATOM 7 O 1 1 -5.390 -6.070 -1.452 0.00 0.00 0 +ATOM 8 H 1 1 -6.319 -5.869 -1.592 0.00 0.00 0 +ATOM 9 H 1 1 -5.386 -6.285 -0.384 0.00 0.00 0 +ATOM 10 O 1 1 -2.944 -5.071 -1.992 0.00 0.00 0 +ATOM 11 H 1 1 -3.885 -5.417 -1.805 0.00 0.00 0 +ATOM 12 H 1 1 -3.100 -4.131 -1.693 0.00 0.00 0 +ATOM 13 O 1 1 -3.445 -2.252 -4.955 0.00 0.00 0 +ATOM 14 H 1 1 -2.654 -1.753 -4.707 0.00 0.00 0 +ATOM 15 H 1 1 -3.310 -2.170 -6.002 0.00 0.00 0 +ATOM 16 O 1 1 -5.973 -1.186 -4.627 0.00 0.00 0 +ATOM 17 H 1 1 -5.076 -1.575 -4.888 0.00 0.00 0 +ATOM 18 H 1 1 -5.852 -1.086 -3.702 0.00 0.00 0 +ATOM 19 O 1 1 -3.362 -2.465 -1.266 0.00 0.00 0 +ATOM 20 H 1 1 -2.448 -2.101 -1.415 0.00 0.00 0 +ATOM 21 H 1 1 -3.401 -2.291 -0.286 0.00 0.00 0 +ATOM 22 O 1 1 -5.714 -1.078 -2.113 0.00 0.00 0 +ATOM 23 H 1 1 -4.930 -1.559 -1.904 0.00 0.00 0 +ATOM 24 H 1 1 -6.324 -1.822 -1.802 0.00 0.00 0 +ATOM 25 O 1 1 -1.315 -6.685 -5.103 0.00 0.00 0 +ATOM 26 H 1 1 -2.008 -5.962 -4.889 0.00 0.00 0 +ATOM 27 H 1 1 -1.319 -6.533 -6.087 0.00 0.00 0 +ATOM 28 O 1 1 0.848 -5.136 -4.528 0.00 0.00 0 +ATOM 29 H 1 1 0.096 -5.752 -4.525 0.00 0.00 0 +ATOM 30 H 1 1 0.809 -5.047 -3.537 0.00 0.00 0 +ATOM 31 O 1 1 -1.093 -6.702 -0.983 0.00 0.00 0 +ATOM 32 H 1 1 -1.868 -6.130 -1.295 0.00 0.00 0 +ATOM 33 H 1 1 -1.246 -6.693 0.021 0.00 0.00 0 +ATOM 34 O 1 1 1.074 -5.245 -1.976 0.00 0.00 0 +ATOM 35 H 1 1 0.384 -5.649 -1.394 0.00 0.00 0 +ATOM 36 H 1 1 1.897 -5.872 -1.778 0.00 0.00 0 +ATOM 37 O 1 1 1.153 -2.650 -5.045 0.00 0.00 0 +ATOM 38 H 1 1 1.026 -3.574 -4.773 0.00 0.00 0 +ATOM 39 H 1 1 1.149 -2.819 -6.018 0.00 0.00 0 +ATOM 40 O 1 1 -1.000 -1.149 -4.438 0.00 0.00 0 +ATOM 41 H 1 1 -0.187 -1.721 -4.518 0.00 0.00 0 +ATOM 42 H 1 1 -1.045 -1.281 -3.484 0.00 0.00 0 +ATOM 43 O 1 1 1.279 -2.608 -1.345 0.00 0.00 0 +ATOM 44 H 1 1 1.256 -3.556 -1.607 0.00 0.00 0 +ATOM 45 H 1 1 2.193 -2.336 -1.493 0.00 0.00 0 +ATOM 46 O 1 1 -0.960 -1.398 -1.874 0.00 0.00 0 +ATOM 47 H 1 1 -0.073 -1.690 -1.717 0.00 0.00 0 +ATOM 48 H 1 1 -0.873 -0.438 -1.588 0.00 0.00 0 +ATOM 49 O 1 1 3.422 -6.205 -5.053 0.00 0.00 0 +ATOM 50 H 1 1 2.552 -5.788 -4.823 0.00 0.00 0 +ATOM 51 H 1 1 3.444 -6.190 -6.034 0.00 0.00 0 +ATOM 52 O 1 1 5.849 -5.485 -4.426 0.00 0.00 0 +ATOM 53 H 1 1 4.861 -5.817 -4.619 0.00 0.00 0 +ATOM 54 H 1 1 5.819 -4.640 -4.982 0.00 0.00 0 +ATOM 55 O 1 1 3.553 -6.592 -1.232 0.00 0.00 0 +ATOM 56 H 1 1 3.450 -7.610 -1.383 0.00 0.00 0 +ATOM 57 H 1 1 3.482 -6.529 -0.243 0.00 0.00 0 +ATOM 58 O 1 1 5.742 -5.394 -1.889 0.00 0.00 0 +ATOM 59 H 1 1 5.706 -5.510 -2.900 0.00 0.00 0 +ATOM 60 H 1 1 4.876 -5.850 -1.682 0.00 0.00 0 +ATOM 61 O 1 1 5.592 -2.714 -5.281 0.00 0.00 0 +ATOM 62 H 1 1 6.387 -2.052 -5.026 0.00 0.00 0 +ATOM 63 H 1 1 4.851 -2.223 -4.751 0.00 0.00 0 +ATOM 64 O 1 1 3.582 -1.198 -4.301 0.00 0.00 0 +ATOM 65 H 1 1 2.790 -1.853 -4.464 0.00 0.00 0 +ATOM 66 H 1 1 3.429 -1.263 -3.280 0.00 0.00 0 +ATOM 67 O 1 1 6.092 -2.832 -1.300 0.00 0.00 0 +ATOM 68 H 1 1 5.987 -3.764 -1.670 0.00 0.00 0 +ATOM 69 H 1 1 5.999 -3.094 -0.379 0.00 0.00 0 +ATOM 70 O 1 1 3.533 -1.564 -1.784 0.00 0.00 0 +ATOM 71 H 1 1 4.451 -1.916 -1.379 0.00 0.00 0 +ATOM 72 H 1 1 3.453 -0.620 -1.343 0.00 0.00 0 +ATOM 73 O 1 1 -5.814 1.228 -5.198 0.00 0.00 0 +ATOM 74 H 1 1 -5.949 0.233 -5.126 0.00 0.00 0 +ATOM 75 H 1 1 -5.588 1.245 -6.104 0.00 0.00 0 +ATOM 76 O 1 1 -3.788 2.908 -4.135 0.00 0.00 0 +ATOM 77 H 1 1 -4.546 2.279 -4.397 0.00 0.00 0 +ATOM 78 H 1 1 -3.037 2.347 -4.528 0.00 0.00 0 +ATOM 79 O 1 1 -5.843 1.553 -1.329 0.00 0.00 0 +ATOM 80 H 1 1 -5.843 0.608 -1.601 0.00 0.00 0 +ATOM 81 H 1 1 -6.702 1.820 -1.715 0.00 0.00 0 +ATOM 82 O 1 1 -3.097 2.782 -1.657 0.00 0.00 0 +ATOM 83 H 1 1 -3.283 2.944 -2.693 0.00 0.00 0 +ATOM 84 H 1 1 -3.973 2.329 -1.591 0.00 0.00 0 +ATOM 85 O 1 1 -3.106 5.303 -4.637 0.00 0.00 0 +ATOM 86 H 1 1 -3.341 4.416 -4.453 0.00 0.00 0 +ATOM 87 H 1 1 -3.983 5.742 -4.627 0.00 0.00 0 +ATOM 88 O 1 1 -5.334 6.581 -4.575 0.00 0.00 0 +ATOM 89 H 1 1 -5.409 7.487 -4.773 0.00 0.00 0 +ATOM 90 H 1 1 -5.243 6.540 -3.620 0.00 0.00 0 +ATOM 91 O 1 1 -3.211 5.323 -0.873 0.00 0.00 0 +ATOM 92 H 1 1 -3.215 4.388 -1.160 0.00 0.00 0 +ATOM 93 H 1 1 -2.343 5.578 -1.063 0.00 0.00 0 +ATOM 94 O 1 1 -5.156 6.937 -1.952 0.00 0.00 0 +ATOM 95 H 1 1 -5.178 7.897 -1.681 0.00 0.00 0 +ATOM 96 H 1 1 -4.381 6.453 -1.418 0.00 0.00 0 +ATOM 97 O 1 1 -1.748 1.359 -5.262 0.00 0.00 0 +ATOM 98 H 1 1 -1.469 0.505 -4.953 0.00 0.00 0 +ATOM 99 H 1 1 -1.546 1.319 -6.205 0.00 0.00 0 +ATOM 100 O 1 1 1.142 2.367 -4.542 0.00 0.00 0 +ATOM 101 H 1 1 0.353 2.108 -4.983 0.00 0.00 0 +ATOM 102 H 1 1 1.042 3.323 -4.715 0.00 0.00 0 +ATOM 103 O 1 1 -0.722 1.039 -1.318 0.00 0.00 0 +ATOM 104 H 1 1 -1.408 1.712 -1.645 0.00 0.00 0 +ATOM 105 H 1 1 0.111 1.520 -1.396 0.00 0.00 0 +ATOM 106 O 1 1 1.541 2.283 -2.132 0.00 0.00 0 +ATOM 107 H 1 1 1.363 2.288 -3.136 0.00 0.00 0 +ATOM 108 H 1 1 1.425 3.249 -2.050 0.00 0.00 0 +ATOM 109 O 1 1 1.054 4.944 -4.647 0.00 0.00 0 +ATOM 110 H 1 1 0.273 5.626 -4.398 0.00 0.00 0 +ATOM 111 H 1 1 1.889 5.535 -4.462 0.00 0.00 0 +ATOM 112 O 1 1 -0.941 6.546 -4.256 0.00 0.00 0 +ATOM 113 H 1 1 -1.019 7.547 -4.586 0.00 0.00 0 +ATOM 114 H 1 1 -1.844 6.123 -4.468 0.00 0.00 0 +ATOM 115 O 1 1 1.390 5.003 -1.496 0.00 0.00 0 +ATOM 116 H 1 1 0.508 5.396 -1.582 0.00 0.00 0 +ATOM 117 H 1 1 1.354 4.993 -0.535 0.00 0.00 0 +ATOM 118 O 1 1 -0.931 6.361 -1.779 0.00 0.00 0 +ATOM 119 H 1 1 -0.860 7.169 -1.404 0.00 0.00 0 +ATOM 120 H 1 1 -1.023 6.532 -2.764 0.00 0.00 0 +ATOM 121 O 1 1 3.550 1.469 -4.963 0.00 0.00 0 +ATOM 122 H 1 1 3.595 0.541 -4.639 0.00 0.00 0 +ATOM 123 H 1 1 2.597 1.625 -4.633 0.00 0.00 0 +ATOM 124 O 1 1 5.630 3.016 -4.362 0.00 0.00 0 +ATOM 125 H 1 1 6.416 2.649 -4.767 0.00 0.00 0 +ATOM 126 H 1 1 4.913 2.398 -4.672 0.00 0.00 0 +ATOM 127 O 1 1 3.527 0.878 -1.145 0.00 0.00 0 +ATOM 128 H 1 1 2.780 1.367 -1.585 0.00 0.00 0 +ATOM 129 H 1 1 4.242 1.432 -1.312 0.00 0.00 0 +ATOM 130 O 1 1 5.313 2.997 -1.812 0.00 0.00 0 +ATOM 131 H 1 1 5.320 3.066 -2.814 0.00 0.00 0 +ATOM 132 H 1 1 5.441 3.935 -1.537 0.00 0.00 0 +ATOM 133 O 1 1 5.645 5.539 -5.186 0.00 0.00 0 +ATOM 134 H 1 1 6.545 5.784 -4.945 0.00 0.00 0 +ATOM 135 H 1 1 5.584 4.603 -4.831 0.00 0.00 0 +ATOM 136 O 1 1 3.253 6.512 -4.702 0.00 0.00 0 +ATOM 137 H 1 1 3.534 7.484 -4.725 0.00 0.00 0 +ATOM 138 H 1 1 4.185 6.167 -5.074 0.00 0.00 0 +ATOM 139 O 1 1 5.958 5.626 -1.294 0.00 0.00 0 +ATOM 140 H 1 1 6.695 5.995 -1.791 0.00 0.00 0 +ATOM 141 H 1 1 5.131 6.087 -1.562 0.00 0.00 0 +ATOM 142 O 1 1 3.386 6.513 -2.015 0.00 0.00 0 +ATOM 143 H 1 1 2.611 5.883 -1.947 0.00 0.00 0 +ATOM 144 H 1 1 3.410 6.486 -2.978 0.00 0.00 0 +ATOM 145 O 1 1 -5.695 -6.845 0.867 0.00 0.00 0 +ATOM 146 H 1 1 -6.521 -6.379 1.249 0.00 0.00 0 +ATOM 147 H 1 1 -5.749 -7.782 1.259 0.00 0.00 0 +ATOM 148 O 1 1 -3.643 -5.433 1.587 0.00 0.00 0 +ATOM 149 H 1 1 -4.309 -6.109 1.304 0.00 0.00 0 +ATOM 150 H 1 1 -2.822 -5.923 1.781 0.00 0.00 0 +ATOM 151 O 1 1 -5.696 -6.391 4.833 0.00 0.00 0 +ATOM 152 H 1 1 -5.716 -6.656 5.720 0.00 0.00 0 +ATOM 153 H 1 1 -6.441 -5.842 4.699 0.00 0.00 0 +ATOM 154 O 1 1 -3.571 -5.088 4.232 0.00 0.00 0 +ATOM 155 H 1 1 -3.855 -5.018 3.320 0.00 0.00 0 +ATOM 156 H 1 1 -4.424 -5.563 4.491 0.00 0.00 0 +ATOM 157 O 1 1 -3.622 -2.550 1.431 0.00 0.00 0 +ATOM 158 H 1 1 -3.684 -3.461 1.478 0.00 0.00 0 +ATOM 159 H 1 1 -2.663 -2.635 1.568 0.00 0.00 0 +ATOM 160 O 1 1 -5.838 -1.371 1.648 0.00 0.00 0 +ATOM 161 H 1 1 -4.921 -1.764 1.532 0.00 0.00 0 +ATOM 162 H 1 1 -5.676 -0.364 1.625 0.00 0.00 0 +ATOM 163 O 1 1 -3.338 -2.390 5.175 0.00 0.00 0 +ATOM 164 H 1 1 -3.147 -3.291 4.930 0.00 0.00 0 +ATOM 165 H 1 1 -2.558 -1.944 4.857 0.00 0.00 0 +ATOM 166 O 1 1 -5.826 -1.435 4.439 0.00 0.00 0 +ATOM 167 H 1 1 -5.590 -1.398 3.453 0.00 0.00 0 +ATOM 168 H 1 1 -5.097 -1.864 4.761 0.00 0.00 0 +ATOM 169 O 1 1 -1.329 -6.652 1.832 0.00 0.00 0 +ATOM 170 H 1 1 -0.393 -6.193 1.883 0.00 0.00 0 +ATOM 171 H 1 1 -1.066 -7.557 1.931 0.00 0.00 0 +ATOM 172 O 1 1 0.924 -5.578 1.903 0.00 0.00 0 +ATOM 173 H 1 1 1.155 -5.344 2.837 0.00 0.00 0 +ATOM 174 H 1 1 1.806 -5.993 1.805 0.00 0.00 0 +ATOM 175 O 1 1 -1.339 -6.107 5.053 0.00 0.00 0 +ATOM 176 H 1 1 -2.010 -5.458 4.746 0.00 0.00 0 +ATOM 177 H 1 1 -1.563 -6.950 4.534 0.00 0.00 0 +ATOM 178 O 1 1 1.056 -5.349 4.528 0.00 0.00 0 +ATOM 179 H 1 1 0.142 -5.663 4.844 0.00 0.00 0 +ATOM 180 H 1 1 1.136 -4.373 4.819 0.00 0.00 0 +ATOM 181 O 1 1 0.992 -2.814 1.292 0.00 0.00 0 +ATOM 182 H 1 1 1.039 -2.903 0.374 0.00 0.00 0 +ATOM 183 H 1 1 0.649 -3.663 1.450 0.00 0.00 0 +ATOM 184 O 1 1 -1.259 -1.662 2.049 0.00 0.00 0 +ATOM 185 H 1 1 -0.231 -1.874 1.820 0.00 0.00 0 +ATOM 186 H 1 1 -1.279 -0.708 1.669 0.00 0.00 0 +ATOM 187 O 1 1 0.951 -2.760 5.059 0.00 0.00 0 +ATOM 188 H 1 1 0.206 -2.170 4.899 0.00 0.00 0 +ATOM 189 H 1 1 1.655 -2.066 4.904 0.00 0.00 0 +ATOM 190 O 1 1 -1.143 -1.233 4.550 0.00 0.00 0 +ATOM 191 H 1 1 -1.304 -1.288 3.646 0.00 0.00 0 +ATOM 192 H 1 1 -1.078 -0.227 4.510 0.00 0.00 0 +ATOM 193 O 1 1 3.267 -6.655 1.444 0.00 0.00 0 +ATOM 194 H 1 1 4.170 -6.364 1.594 0.00 0.00 0 +ATOM 195 H 1 1 3.287 -7.692 1.589 0.00 0.00 0 +ATOM 196 O 1 1 5.823 -5.515 1.878 0.00 0.00 0 +ATOM 197 H 1 1 5.735 -5.286 2.844 0.00 0.00 0 +ATOM 198 H 1 1 5.661 -4.625 1.560 0.00 0.00 0 +ATOM 199 O 1 1 3.462 -6.376 5.025 0.00 0.00 0 +ATOM 200 H 1 1 2.559 -5.988 4.688 0.00 0.00 0 +ATOM 201 H 1 1 3.348 -7.278 4.615 0.00 0.00 0 +ATOM 202 O 1 1 5.684 -4.953 4.497 0.00 0.00 0 +ATOM 203 H 1 1 4.917 -5.493 4.746 0.00 0.00 0 +ATOM 204 H 1 1 5.405 -4.061 4.424 0.00 0.00 0 +ATOM 205 O 1 1 5.663 -2.937 1.424 0.00 0.00 0 +ATOM 206 H 1 1 6.357 -2.339 1.478 0.00 0.00 0 +ATOM 207 H 1 1 5.204 -2.551 2.156 0.00 0.00 0 +ATOM 208 O 1 1 3.191 -1.255 2.015 0.00 0.00 0 +ATOM 209 H 1 1 2.427 -1.823 1.831 0.00 0.00 0 +ATOM 210 H 1 1 3.158 -1.273 2.953 0.00 0.00 0 +ATOM 211 O 1 1 5.296 -2.295 4.778 0.00 0.00 0 +ATOM 212 H 1 1 5.391 -2.476 5.849 0.00 0.00 0 +ATOM 213 H 1 1 6.184 -1.875 4.647 0.00 0.00 0 +ATOM 214 O 1 1 2.926 -1.131 4.615 0.00 0.00 0 +ATOM 215 H 1 1 3.782 -1.541 4.760 0.00 0.00 0 +ATOM 216 H 1 1 3.119 -0.174 4.847 0.00 0.00 0 +ATOM 217 O 1 1 -5.594 1.144 1.300 0.00 0.00 0 +ATOM 218 H 1 1 -5.703 1.414 0.338 0.00 0.00 0 +ATOM 219 H 1 1 -6.458 1.628 1.644 0.00 0.00 0 +ATOM 220 O 1 1 -3.307 2.400 1.904 0.00 0.00 0 +ATOM 221 H 1 1 -4.116 1.807 1.703 0.00 0.00 0 +ATOM 222 H 1 1 -2.609 1.714 1.726 0.00 0.00 0 +ATOM 223 O 1 1 -5.606 1.254 4.800 0.00 0.00 0 +ATOM 224 H 1 1 -5.741 0.276 4.644 0.00 0.00 0 +ATOM 225 H 1 1 -6.554 1.614 4.767 0.00 0.00 0 +ATOM 226 O 1 1 -3.675 2.839 4.453 0.00 0.00 0 +ATOM 227 H 1 1 -3.696 2.778 3.509 0.00 0.00 0 +ATOM 228 H 1 1 -4.329 2.022 4.659 0.00 0.00 0 +ATOM 229 O 1 1 -3.569 4.965 1.636 0.00 0.00 0 +ATOM 230 H 1 1 -3.532 5.067 0.641 0.00 0.00 0 +ATOM 231 H 1 1 -3.391 3.995 1.698 0.00 0.00 0 +ATOM 232 O 1 1 -5.852 6.229 1.942 0.00 0.00 0 +ATOM 233 H 1 1 -5.041 5.673 1.975 0.00 0.00 0 +ATOM 234 H 1 1 -5.912 6.535 2.872 0.00 0.00 0 +ATOM 235 O 1 1 -3.127 5.248 5.268 0.00 0.00 0 +ATOM 236 H 1 1 -3.254 5.303 6.242 0.00 0.00 0 +ATOM 237 H 1 1 -3.130 4.283 5.081 0.00 0.00 0 +ATOM 238 O 1 1 -5.353 6.522 4.489 0.00 0.00 0 +ATOM 239 H 1 1 -5.305 7.539 4.602 0.00 0.00 0 +ATOM 240 H 1 1 -4.396 6.143 4.677 0.00 0.00 0 +ATOM 241 O 1 1 -1.234 0.850 1.284 0.00 0.00 0 +ATOM 242 H 1 1 -1.224 0.699 0.304 0.00 0.00 0 +ATOM 243 H 1 1 -0.413 1.478 1.434 0.00 0.00 0 +ATOM 244 O 1 1 0.804 2.385 1.673 0.00 0.00 0 +ATOM 245 H 1 1 0.879 2.637 2.560 0.00 0.00 0 +ATOM 246 H 1 1 1.825 2.153 1.446 0.00 0.00 0 +ATOM 247 O 1 1 -1.240 1.661 4.751 0.00 0.00 0 +ATOM 248 H 1 1 -2.039 2.168 4.481 0.00 0.00 0 +ATOM 249 H 1 1 -0.581 2.273 4.356 0.00 0.00 0 +ATOM 250 O 1 1 1.101 2.884 4.239 0.00 0.00 0 +ATOM 251 H 1 1 1.297 3.774 4.634 0.00 0.00 0 +ATOM 252 H 1 1 1.808 2.345 4.660 0.00 0.00 0 +ATOM 253 O 1 1 1.065 4.923 1.085 0.00 0.00 0 +ATOM 254 H 1 1 0.578 4.117 1.210 0.00 0.00 0 +ATOM 255 H 1 1 0.344 5.438 1.495 0.00 0.00 0 +ATOM 256 O 1 1 -1.089 6.142 1.981 0.00 0.00 0 +ATOM 257 H 1 1 -2.009 5.824 1.809 0.00 0.00 0 +ATOM 258 H 1 1 -1.157 6.284 2.952 0.00 0.00 0 +ATOM 259 O 1 1 1.409 5.270 5.289 0.00 0.00 0 +ATOM 260 H 1 1 1.281 5.309 6.275 0.00 0.00 0 +ATOM 261 H 1 1 2.163 5.871 5.067 0.00 0.00 0 +ATOM 262 O 1 1 -1.000 6.560 4.451 0.00 0.00 0 +ATOM 263 H 1 1 -1.785 6.015 4.863 0.00 0.00 0 +ATOM 264 H 1 1 -0.230 6.490 5.079 0.00 0.00 0 +ATOM 265 O 1 1 3.253 1.206 1.401 0.00 0.00 0 +ATOM 266 H 1 1 3.336 1.037 0.439 0.00 0.00 0 +ATOM 267 H 1 1 3.239 0.239 1.752 0.00 0.00 0 +ATOM 268 O 1 1 5.790 2.325 2.024 0.00 0.00 0 +ATOM 269 H 1 1 4.830 2.042 1.958 0.00 0.00 0 +ATOM 270 H 1 1 5.684 3.258 1.776 0.00 0.00 0 +ATOM 271 O 1 1 3.448 1.281 5.023 0.00 0.00 0 +ATOM 272 H 1 1 3.540 1.366 5.973 0.00 0.00 0 +ATOM 273 H 1 1 4.261 1.783 4.743 0.00 0.00 0 +ATOM 274 O 1 1 5.793 2.848 4.608 0.00 0.00 0 +ATOM 275 H 1 1 6.055 2.838 3.702 0.00 0.00 0 +ATOM 276 H 1 1 5.609 3.820 4.542 0.00 0.00 0 +ATOM 277 O 1 1 5.642 5.034 1.191 0.00 0.00 0 +ATOM 278 H 1 1 5.802 5.126 0.216 0.00 0.00 0 +ATOM 279 H 1 1 6.453 5.607 1.450 0.00 0.00 0 +ATOM 280 O 1 1 3.292 6.468 1.706 0.00 0.00 0 +ATOM 281 H 1 1 2.463 5.878 1.409 0.00 0.00 0 +ATOM 282 H 1 1 3.995 5.890 1.253 0.00 0.00 0 +ATOM 283 O 1 1 5.597 5.553 4.788 0.00 0.00 0 +ATOM 284 H 1 1 5.585 5.488 5.773 0.00 0.00 0 +ATOM 285 H 1 1 6.570 5.927 4.617 0.00 0.00 0 +ATOM 286 O 1 1 3.319 6.699 4.318 0.00 0.00 0 +ATOM 287 H 1 1 3.414 6.646 3.344 0.00 0.00 0 +ATOM 288 H 1 1 4.315 6.223 4.415 0.00 0.00 0 +END +TITLE Step: 440 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.707 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.428 -6.539 -5.090 0.00 0.00 0 +ATOM 2 H 1 1 -4.775 -5.826 -4.899 0.00 0.00 0 +ATOM 3 H 1 1 -6.168 -6.133 -4.643 0.00 0.00 0 +ATOM 4 O 1 1 -3.161 -4.857 -4.588 0.00 0.00 0 +ATOM 5 H 1 1 -2.979 -5.042 -3.592 0.00 0.00 0 +ATOM 6 H 1 1 -3.467 -3.921 -4.703 0.00 0.00 0 +ATOM 7 O 1 1 -5.370 -6.086 -1.447 0.00 0.00 0 +ATOM 8 H 1 1 -6.394 -5.923 -1.681 0.00 0.00 0 +ATOM 9 H 1 1 -5.473 -6.296 -0.398 0.00 0.00 0 +ATOM 10 O 1 1 -2.941 -5.063 -2.006 0.00 0.00 0 +ATOM 11 H 1 1 -3.853 -5.375 -1.845 0.00 0.00 0 +ATOM 12 H 1 1 -3.039 -4.083 -1.760 0.00 0.00 0 +ATOM 13 O 1 1 -3.458 -2.259 -4.962 0.00 0.00 0 +ATOM 14 H 1 1 -2.682 -1.696 -4.774 0.00 0.00 0 +ATOM 15 H 1 1 -3.334 -2.226 -5.992 0.00 0.00 0 +ATOM 16 O 1 1 -5.977 -1.173 -4.648 0.00 0.00 0 +ATOM 17 H 1 1 -5.070 -1.582 -4.844 0.00 0.00 0 +ATOM 18 H 1 1 -5.897 -1.091 -3.685 0.00 0.00 0 +ATOM 19 O 1 1 -3.375 -2.449 -1.281 0.00 0.00 0 +ATOM 20 H 1 1 -2.439 -2.125 -1.453 0.00 0.00 0 +ATOM 21 H 1 1 -3.404 -2.248 -0.330 0.00 0.00 0 +ATOM 22 O 1 1 -5.714 -1.071 -2.121 0.00 0.00 0 +ATOM 23 H 1 1 -4.864 -1.567 -1.929 0.00 0.00 0 +ATOM 24 H 1 1 -6.277 -1.783 -1.836 0.00 0.00 0 +ATOM 25 O 1 1 -1.319 -6.679 -5.122 0.00 0.00 0 +ATOM 26 H 1 1 -2.058 -6.024 -4.935 0.00 0.00 0 +ATOM 27 H 1 1 -1.290 -6.498 -6.062 0.00 0.00 0 +ATOM 28 O 1 1 0.841 -5.136 -4.547 0.00 0.00 0 +ATOM 29 H 1 1 0.101 -5.849 -4.583 0.00 0.00 0 +ATOM 30 H 1 1 0.862 -5.067 -3.488 0.00 0.00 0 +ATOM 31 O 1 1 -1.100 -6.709 -0.973 0.00 0.00 0 +ATOM 32 H 1 1 -1.841 -6.147 -1.319 0.00 0.00 0 +ATOM 33 H 1 1 -1.292 -6.629 -0.062 0.00 0.00 0 +ATOM 34 O 1 1 1.082 -5.251 -1.973 0.00 0.00 0 +ATOM 35 H 1 1 0.419 -5.694 -1.443 0.00 0.00 0 +ATOM 36 H 1 1 1.812 -5.816 -1.787 0.00 0.00 0 +ATOM 37 O 1 1 1.133 -2.640 -5.073 0.00 0.00 0 +ATOM 38 H 1 1 1.034 -3.560 -4.785 0.00 0.00 0 +ATOM 39 H 1 1 1.150 -2.805 -6.064 0.00 0.00 0 +ATOM 40 O 1 1 -0.999 -1.151 -4.448 0.00 0.00 0 +ATOM 41 H 1 1 -0.204 -1.741 -4.584 0.00 0.00 0 +ATOM 42 H 1 1 -1.069 -1.305 -3.519 0.00 0.00 0 +ATOM 43 O 1 1 1.288 -2.605 -1.347 0.00 0.00 0 +ATOM 44 H 1 1 1.269 -3.534 -1.557 0.00 0.00 0 +ATOM 45 H 1 1 2.236 -2.341 -1.537 0.00 0.00 0 +ATOM 46 O 1 1 -0.989 -1.414 -1.873 0.00 0.00 0 +ATOM 47 H 1 1 -0.029 -1.685 -1.666 0.00 0.00 0 +ATOM 48 H 1 1 -0.834 -0.436 -1.561 0.00 0.00 0 +ATOM 49 O 1 1 3.429 -6.199 -5.080 0.00 0.00 0 +ATOM 50 H 1 1 2.527 -5.778 -4.839 0.00 0.00 0 +ATOM 51 H 1 1 3.407 -6.075 -6.113 0.00 0.00 0 +ATOM 52 O 1 1 5.852 -5.485 -4.467 0.00 0.00 0 +ATOM 53 H 1 1 4.811 -5.763 -4.617 0.00 0.00 0 +ATOM 54 H 1 1 5.843 -4.688 -4.988 0.00 0.00 0 +ATOM 55 O 1 1 3.553 -6.618 -1.209 0.00 0.00 0 +ATOM 56 H 1 1 3.466 -7.655 -1.381 0.00 0.00 0 +ATOM 57 H 1 1 3.411 -6.576 -0.218 0.00 0.00 0 +ATOM 58 O 1 1 5.729 -5.385 -1.885 0.00 0.00 0 +ATOM 59 H 1 1 5.764 -5.507 -2.869 0.00 0.00 0 +ATOM 60 H 1 1 4.885 -5.847 -1.684 0.00 0.00 0 +ATOM 61 O 1 1 5.593 -2.687 -5.317 0.00 0.00 0 +ATOM 62 H 1 1 6.338 -2.122 -5.034 0.00 0.00 0 +ATOM 63 H 1 1 4.868 -2.248 -4.874 0.00 0.00 0 +ATOM 64 O 1 1 3.582 -1.197 -4.327 0.00 0.00 0 +ATOM 65 H 1 1 2.869 -1.793 -4.464 0.00 0.00 0 +ATOM 66 H 1 1 3.378 -1.199 -3.329 0.00 0.00 0 +ATOM 67 O 1 1 6.090 -2.832 -1.295 0.00 0.00 0 +ATOM 68 H 1 1 5.969 -3.673 -1.709 0.00 0.00 0 +ATOM 69 H 1 1 6.048 -3.196 -0.388 0.00 0.00 0 +ATOM 70 O 1 1 3.559 -1.581 -1.780 0.00 0.00 0 +ATOM 71 H 1 1 4.359 -1.901 -1.397 0.00 0.00 0 +ATOM 72 H 1 1 3.415 -0.704 -1.374 0.00 0.00 0 +ATOM 73 O 1 1 -5.814 1.229 -5.215 0.00 0.00 0 +ATOM 74 H 1 1 -5.940 0.306 -5.092 0.00 0.00 0 +ATOM 75 H 1 1 -5.513 1.234 -6.164 0.00 0.00 0 +ATOM 76 O 1 1 -3.790 2.897 -4.136 0.00 0.00 0 +ATOM 77 H 1 1 -4.566 2.266 -4.383 0.00 0.00 0 +ATOM 78 H 1 1 -3.077 2.381 -4.618 0.00 0.00 0 +ATOM 79 O 1 1 -5.850 1.555 -1.338 0.00 0.00 0 +ATOM 80 H 1 1 -5.852 0.626 -1.629 0.00 0.00 0 +ATOM 81 H 1 1 -6.730 1.856 -1.698 0.00 0.00 0 +ATOM 82 O 1 1 -3.090 2.792 -1.674 0.00 0.00 0 +ATOM 83 H 1 1 -3.290 2.894 -2.660 0.00 0.00 0 +ATOM 84 H 1 1 -3.924 2.317 -1.577 0.00 0.00 0 +ATOM 85 O 1 1 -3.100 5.310 -4.663 0.00 0.00 0 +ATOM 86 H 1 1 -3.389 4.397 -4.483 0.00 0.00 0 +ATOM 87 H 1 1 -3.983 5.606 -4.658 0.00 0.00 0 +ATOM 88 O 1 1 -5.337 6.577 -4.595 0.00 0.00 0 +ATOM 89 H 1 1 -5.413 7.513 -4.773 0.00 0.00 0 +ATOM 90 H 1 1 -5.251 6.505 -3.625 0.00 0.00 0 +ATOM 91 O 1 1 -3.199 5.333 -0.857 0.00 0.00 0 +ATOM 92 H 1 1 -3.157 4.365 -1.135 0.00 0.00 0 +ATOM 93 H 1 1 -2.270 5.558 -1.038 0.00 0.00 0 +ATOM 94 O 1 1 -5.158 6.948 -1.969 0.00 0.00 0 +ATOM 95 H 1 1 -5.120 7.838 -1.670 0.00 0.00 0 +ATOM 96 H 1 1 -4.428 6.510 -1.477 0.00 0.00 0 +ATOM 97 O 1 1 -1.743 1.354 -5.289 0.00 0.00 0 +ATOM 98 H 1 1 -1.422 0.481 -5.010 0.00 0.00 0 +ATOM 99 H 1 1 -1.520 1.387 -6.197 0.00 0.00 0 +ATOM 100 O 1 1 1.149 2.361 -4.554 0.00 0.00 0 +ATOM 101 H 1 1 0.311 2.050 -4.988 0.00 0.00 0 +ATOM 102 H 1 1 1.112 3.324 -4.728 0.00 0.00 0 +ATOM 103 O 1 1 -0.721 1.027 -1.325 0.00 0.00 0 +ATOM 104 H 1 1 -1.346 1.720 -1.651 0.00 0.00 0 +ATOM 105 H 1 1 0.132 1.541 -1.376 0.00 0.00 0 +ATOM 106 O 1 1 1.524 2.287 -2.134 0.00 0.00 0 +ATOM 107 H 1 1 1.396 2.283 -3.139 0.00 0.00 0 +ATOM 108 H 1 1 1.393 3.228 -2.169 0.00 0.00 0 +ATOM 109 O 1 1 1.059 4.966 -4.687 0.00 0.00 0 +ATOM 110 H 1 1 0.356 5.583 -4.367 0.00 0.00 0 +ATOM 111 H 1 1 1.847 5.545 -4.495 0.00 0.00 0 +ATOM 112 O 1 1 -0.928 6.543 -4.270 0.00 0.00 0 +ATOM 113 H 1 1 -1.023 7.481 -4.632 0.00 0.00 0 +ATOM 114 H 1 1 -1.815 6.171 -4.448 0.00 0.00 0 +ATOM 115 O 1 1 1.387 4.997 -1.484 0.00 0.00 0 +ATOM 116 H 1 1 0.511 5.428 -1.583 0.00 0.00 0 +ATOM 117 H 1 1 1.349 4.953 -0.454 0.00 0.00 0 +ATOM 118 O 1 1 -0.930 6.343 -1.785 0.00 0.00 0 +ATOM 119 H 1 1 -0.814 7.262 -1.363 0.00 0.00 0 +ATOM 120 H 1 1 -0.971 6.496 -2.750 0.00 0.00 0 +ATOM 121 O 1 1 3.545 1.480 -4.991 0.00 0.00 0 +ATOM 122 H 1 1 3.551 0.548 -4.749 0.00 0.00 0 +ATOM 123 H 1 1 2.535 1.695 -4.642 0.00 0.00 0 +ATOM 124 O 1 1 5.623 3.020 -4.384 0.00 0.00 0 +ATOM 125 H 1 1 6.445 2.710 -4.797 0.00 0.00 0 +ATOM 126 H 1 1 4.951 2.396 -4.734 0.00 0.00 0 +ATOM 127 O 1 1 3.533 0.860 -1.131 0.00 0.00 0 +ATOM 128 H 1 1 2.845 1.391 -1.532 0.00 0.00 0 +ATOM 129 H 1 1 4.226 1.460 -1.378 0.00 0.00 0 +ATOM 130 O 1 1 5.311 3.002 -1.829 0.00 0.00 0 +ATOM 131 H 1 1 5.295 3.129 -2.777 0.00 0.00 0 +ATOM 132 H 1 1 5.446 3.940 -1.580 0.00 0.00 0 +ATOM 133 O 1 1 5.631 5.531 -5.203 0.00 0.00 0 +ATOM 134 H 1 1 6.602 5.729 -5.068 0.00 0.00 0 +ATOM 135 H 1 1 5.637 4.625 -4.872 0.00 0.00 0 +ATOM 136 O 1 1 3.241 6.519 -4.738 0.00 0.00 0 +ATOM 137 H 1 1 3.500 7.471 -4.731 0.00 0.00 0 +ATOM 138 H 1 1 4.139 6.206 -5.079 0.00 0.00 0 +ATOM 139 O 1 1 5.958 5.600 -1.330 0.00 0.00 0 +ATOM 140 H 1 1 6.719 6.018 -1.769 0.00 0.00 0 +ATOM 141 H 1 1 5.064 6.059 -1.585 0.00 0.00 0 +ATOM 142 O 1 1 3.390 6.515 -1.999 0.00 0.00 0 +ATOM 143 H 1 1 2.643 5.848 -1.947 0.00 0.00 0 +ATOM 144 H 1 1 3.437 6.456 -2.958 0.00 0.00 0 +ATOM 145 O 1 1 -5.700 -6.859 0.882 0.00 0.00 0 +ATOM 146 H 1 1 -6.488 -6.365 1.236 0.00 0.00 0 +ATOM 147 H 1 1 -5.797 -7.696 1.270 0.00 0.00 0 +ATOM 148 O 1 1 -3.627 -5.418 1.593 0.00 0.00 0 +ATOM 149 H 1 1 -4.255 -6.077 1.237 0.00 0.00 0 +ATOM 150 H 1 1 -2.775 -5.857 1.801 0.00 0.00 0 +ATOM 151 O 1 1 -5.683 -6.374 4.831 0.00 0.00 0 +ATOM 152 H 1 1 -5.675 -6.732 5.762 0.00 0.00 0 +ATOM 153 H 1 1 -6.517 -5.848 4.673 0.00 0.00 0 +ATOM 154 O 1 1 -3.585 -5.083 4.255 0.00 0.00 0 +ATOM 155 H 1 1 -3.826 -5.018 3.305 0.00 0.00 0 +ATOM 156 H 1 1 -4.411 -5.530 4.491 0.00 0.00 0 +ATOM 157 O 1 1 -3.631 -2.547 1.431 0.00 0.00 0 +ATOM 158 H 1 1 -3.776 -3.552 1.476 0.00 0.00 0 +ATOM 159 H 1 1 -2.656 -2.672 1.561 0.00 0.00 0 +ATOM 160 O 1 1 -5.831 -1.369 1.672 0.00 0.00 0 +ATOM 161 H 1 1 -4.959 -1.740 1.502 0.00 0.00 0 +ATOM 162 H 1 1 -5.692 -0.351 1.640 0.00 0.00 0 +ATOM 163 O 1 1 -3.341 -2.398 5.197 0.00 0.00 0 +ATOM 164 H 1 1 -3.109 -3.339 4.960 0.00 0.00 0 +ATOM 165 H 1 1 -2.572 -1.970 4.834 0.00 0.00 0 +ATOM 166 O 1 1 -5.828 -1.449 4.436 0.00 0.00 0 +ATOM 167 H 1 1 -5.687 -1.439 3.494 0.00 0.00 0 +ATOM 168 H 1 1 -5.076 -1.915 4.798 0.00 0.00 0 +ATOM 169 O 1 1 -1.336 -6.658 1.817 0.00 0.00 0 +ATOM 170 H 1 1 -0.449 -6.223 1.924 0.00 0.00 0 +ATOM 171 H 1 1 -1.002 -7.544 1.959 0.00 0.00 0 +ATOM 172 O 1 1 0.940 -5.568 1.924 0.00 0.00 0 +ATOM 173 H 1 1 1.177 -5.318 2.864 0.00 0.00 0 +ATOM 174 H 1 1 1.821 -6.040 1.789 0.00 0.00 0 +ATOM 175 O 1 1 -1.337 -6.104 5.057 0.00 0.00 0 +ATOM 176 H 1 1 -2.003 -5.501 4.764 0.00 0.00 0 +ATOM 177 H 1 1 -1.528 -6.974 4.654 0.00 0.00 0 +ATOM 178 O 1 1 1.055 -5.340 4.533 0.00 0.00 0 +ATOM 179 H 1 1 0.154 -5.686 4.830 0.00 0.00 0 +ATOM 180 H 1 1 1.103 -4.400 4.826 0.00 0.00 0 +ATOM 181 O 1 1 0.987 -2.792 1.299 0.00 0.00 0 +ATOM 182 H 1 1 0.992 -2.870 0.268 0.00 0.00 0 +ATOM 183 H 1 1 0.553 -3.727 1.537 0.00 0.00 0 +ATOM 184 O 1 1 -1.261 -1.649 2.068 0.00 0.00 0 +ATOM 185 H 1 1 -0.328 -1.878 1.808 0.00 0.00 0 +ATOM 186 H 1 1 -1.248 -0.727 1.701 0.00 0.00 0 +ATOM 187 O 1 1 0.942 -2.762 5.087 0.00 0.00 0 +ATOM 188 H 1 1 0.229 -2.154 4.868 0.00 0.00 0 +ATOM 189 H 1 1 1.613 -2.035 4.852 0.00 0.00 0 +ATOM 190 O 1 1 -1.128 -1.222 4.570 0.00 0.00 0 +ATOM 191 H 1 1 -1.276 -1.315 3.575 0.00 0.00 0 +ATOM 192 H 1 1 -1.091 -0.187 4.541 0.00 0.00 0 +ATOM 193 O 1 1 3.276 -6.663 1.439 0.00 0.00 0 +ATOM 194 H 1 1 4.235 -6.308 1.626 0.00 0.00 0 +ATOM 195 H 1 1 3.271 -7.708 1.602 0.00 0.00 0 +ATOM 196 O 1 1 5.820 -5.516 1.889 0.00 0.00 0 +ATOM 197 H 1 1 5.794 -5.308 2.848 0.00 0.00 0 +ATOM 198 H 1 1 5.656 -4.581 1.497 0.00 0.00 0 +ATOM 199 O 1 1 3.466 -6.389 5.051 0.00 0.00 0 +ATOM 200 H 1 1 2.624 -6.026 4.673 0.00 0.00 0 +ATOM 201 H 1 1 3.370 -7.312 4.687 0.00 0.00 0 +ATOM 202 O 1 1 5.696 -4.949 4.522 0.00 0.00 0 +ATOM 203 H 1 1 4.890 -5.508 4.778 0.00 0.00 0 +ATOM 204 H 1 1 5.421 -4.019 4.444 0.00 0.00 0 +ATOM 205 O 1 1 5.647 -2.942 1.426 0.00 0.00 0 +ATOM 206 H 1 1 6.407 -2.289 1.418 0.00 0.00 0 +ATOM 207 H 1 1 5.167 -2.562 2.160 0.00 0.00 0 +ATOM 208 O 1 1 3.183 -1.247 2.031 0.00 0.00 0 +ATOM 209 H 1 1 2.351 -1.764 1.810 0.00 0.00 0 +ATOM 210 H 1 1 3.154 -1.310 3.005 0.00 0.00 0 +ATOM 211 O 1 1 5.297 -2.312 4.802 0.00 0.00 0 +ATOM 212 H 1 1 5.357 -2.452 5.811 0.00 0.00 0 +ATOM 213 H 1 1 6.190 -1.887 4.698 0.00 0.00 0 +ATOM 214 O 1 1 2.921 -1.143 4.620 0.00 0.00 0 +ATOM 215 H 1 1 3.837 -1.452 4.817 0.00 0.00 0 +ATOM 216 H 1 1 2.993 -0.163 4.884 0.00 0.00 0 +ATOM 217 O 1 1 -5.594 1.139 1.309 0.00 0.00 0 +ATOM 218 H 1 1 -5.705 1.448 0.403 0.00 0.00 0 +ATOM 219 H 1 1 -6.445 1.620 1.623 0.00 0.00 0 +ATOM 220 O 1 1 -3.308 2.399 1.923 0.00 0.00 0 +ATOM 221 H 1 1 -4.116 1.833 1.705 0.00 0.00 0 +ATOM 222 H 1 1 -2.597 1.752 1.709 0.00 0.00 0 +ATOM 223 O 1 1 -5.594 1.240 4.828 0.00 0.00 0 +ATOM 224 H 1 1 -5.761 0.295 4.677 0.00 0.00 0 +ATOM 225 H 1 1 -6.535 1.616 4.846 0.00 0.00 0 +ATOM 226 O 1 1 -3.674 2.838 4.460 0.00 0.00 0 +ATOM 227 H 1 1 -3.780 2.742 3.482 0.00 0.00 0 +ATOM 228 H 1 1 -4.303 2.084 4.712 0.00 0.00 0 +ATOM 229 O 1 1 -3.572 4.971 1.639 0.00 0.00 0 +ATOM 230 H 1 1 -3.533 5.111 0.675 0.00 0.00 0 +ATOM 231 H 1 1 -3.337 4.030 1.703 0.00 0.00 0 +ATOM 232 O 1 1 -5.847 6.228 1.958 0.00 0.00 0 +ATOM 233 H 1 1 -5.044 5.648 1.967 0.00 0.00 0 +ATOM 234 H 1 1 -5.962 6.522 2.922 0.00 0.00 0 +ATOM 235 O 1 1 -3.130 5.258 5.294 0.00 0.00 0 +ATOM 236 H 1 1 -3.236 5.316 6.236 0.00 0.00 0 +ATOM 237 H 1 1 -3.144 4.326 5.122 0.00 0.00 0 +ATOM 238 O 1 1 -5.339 6.526 4.518 0.00 0.00 0 +ATOM 239 H 1 1 -5.348 7.578 4.586 0.00 0.00 0 +ATOM 240 H 1 1 -4.474 6.054 4.758 0.00 0.00 0 +ATOM 241 O 1 1 -1.231 0.844 1.277 0.00 0.00 0 +ATOM 242 H 1 1 -1.170 0.744 0.281 0.00 0.00 0 +ATOM 243 H 1 1 -0.351 1.532 1.345 0.00 0.00 0 +ATOM 244 O 1 1 0.803 2.392 1.682 0.00 0.00 0 +ATOM 245 H 1 1 0.939 2.661 2.696 0.00 0.00 0 +ATOM 246 H 1 1 1.719 2.125 1.400 0.00 0.00 0 +ATOM 247 O 1 1 -1.263 1.651 4.775 0.00 0.00 0 +ATOM 248 H 1 1 -2.089 2.106 4.587 0.00 0.00 0 +ATOM 249 H 1 1 -0.603 2.246 4.404 0.00 0.00 0 +ATOM 250 O 1 1 1.106 2.887 4.256 0.00 0.00 0 +ATOM 251 H 1 1 1.242 3.785 4.656 0.00 0.00 0 +ATOM 252 H 1 1 1.748 2.313 4.681 0.00 0.00 0 +ATOM 253 O 1 1 1.047 4.919 1.092 0.00 0.00 0 +ATOM 254 H 1 1 0.558 4.067 1.206 0.00 0.00 0 +ATOM 255 H 1 1 0.275 5.491 1.560 0.00 0.00 0 +ATOM 256 O 1 1 -1.075 6.157 1.985 0.00 0.00 0 +ATOM 257 H 1 1 -2.006 5.841 1.880 0.00 0.00 0 +ATOM 258 H 1 1 -1.108 6.304 2.925 0.00 0.00 0 +ATOM 259 O 1 1 1.405 5.257 5.315 0.00 0.00 0 +ATOM 260 H 1 1 1.294 5.322 6.222 0.00 0.00 0 +ATOM 261 H 1 1 2.090 5.862 5.173 0.00 0.00 0 +ATOM 262 O 1 1 -1.000 6.563 4.463 0.00 0.00 0 +ATOM 263 H 1 1 -1.676 6.042 4.913 0.00 0.00 0 +ATOM 264 H 1 1 -0.231 6.469 5.056 0.00 0.00 0 +ATOM 265 O 1 1 3.273 1.209 1.405 0.00 0.00 0 +ATOM 266 H 1 1 3.306 1.073 0.422 0.00 0.00 0 +ATOM 267 H 1 1 3.284 0.280 1.691 0.00 0.00 0 +ATOM 268 O 1 1 5.780 2.327 2.031 0.00 0.00 0 +ATOM 269 H 1 1 4.888 2.019 1.958 0.00 0.00 0 +ATOM 270 H 1 1 5.743 3.279 1.825 0.00 0.00 0 +ATOM 271 O 1 1 3.458 1.284 5.042 0.00 0.00 0 +ATOM 272 H 1 1 3.477 1.462 5.996 0.00 0.00 0 +ATOM 273 H 1 1 4.238 1.741 4.737 0.00 0.00 0 +ATOM 274 O 1 1 5.798 2.862 4.644 0.00 0.00 0 +ATOM 275 H 1 1 6.068 2.826 3.671 0.00 0.00 0 +ATOM 276 H 1 1 5.518 3.789 4.598 0.00 0.00 0 +ATOM 277 O 1 1 5.643 5.015 1.198 0.00 0.00 0 +ATOM 278 H 1 1 5.819 5.153 0.227 0.00 0.00 0 +ATOM 279 H 1 1 6.435 5.585 1.385 0.00 0.00 0 +ATOM 280 O 1 1 3.314 6.455 1.710 0.00 0.00 0 +ATOM 281 H 1 1 2.497 5.886 1.351 0.00 0.00 0 +ATOM 282 H 1 1 3.924 5.912 1.283 0.00 0.00 0 +ATOM 283 O 1 1 5.597 5.565 4.811 0.00 0.00 0 +ATOM 284 H 1 1 5.502 5.503 5.762 0.00 0.00 0 +ATOM 285 H 1 1 6.526 5.920 4.687 0.00 0.00 0 +ATOM 286 O 1 1 3.319 6.699 4.333 0.00 0.00 0 +ATOM 287 H 1 1 3.415 6.668 3.240 0.00 0.00 0 +ATOM 288 H 1 1 4.238 6.252 4.430 0.00 0.00 0 +END +TITLE Step: 450 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.763 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.417 -6.555 -5.120 0.00 0.00 0 +ATOM 2 H 1 1 -4.746 -5.885 -4.964 0.00 0.00 0 +ATOM 3 H 1 1 -6.204 -6.125 -4.613 0.00 0.00 0 +ATOM 4 O 1 1 -3.156 -4.868 -4.605 0.00 0.00 0 +ATOM 5 H 1 1 -3.049 -5.053 -3.683 0.00 0.00 0 +ATOM 6 H 1 1 -3.483 -3.928 -4.697 0.00 0.00 0 +ATOM 7 O 1 1 -5.355 -6.100 -1.442 0.00 0.00 0 +ATOM 8 H 1 1 -6.355 -5.956 -1.727 0.00 0.00 0 +ATOM 9 H 1 1 -5.564 -6.312 -0.500 0.00 0.00 0 +ATOM 10 O 1 1 -2.938 -5.050 -2.020 0.00 0.00 0 +ATOM 11 H 1 1 -3.858 -5.344 -1.864 0.00 0.00 0 +ATOM 12 H 1 1 -2.997 -4.086 -1.835 0.00 0.00 0 +ATOM 13 O 1 1 -3.469 -2.261 -4.975 0.00 0.00 0 +ATOM 14 H 1 1 -2.703 -1.664 -4.829 0.00 0.00 0 +ATOM 15 H 1 1 -3.391 -2.307 -5.934 0.00 0.00 0 +ATOM 16 O 1 1 -5.978 -1.166 -4.677 0.00 0.00 0 +ATOM 17 H 1 1 -5.103 -1.573 -4.771 0.00 0.00 0 +ATOM 18 H 1 1 -5.931 -1.087 -3.602 0.00 0.00 0 +ATOM 19 O 1 1 -3.385 -2.436 -1.297 0.00 0.00 0 +ATOM 20 H 1 1 -2.468 -2.137 -1.522 0.00 0.00 0 +ATOM 21 H 1 1 -3.422 -2.223 -0.371 0.00 0.00 0 +ATOM 22 O 1 1 -5.706 -1.064 -2.130 0.00 0.00 0 +ATOM 23 H 1 1 -4.828 -1.540 -1.951 0.00 0.00 0 +ATOM 24 H 1 1 -6.315 -1.775 -1.828 0.00 0.00 0 +ATOM 25 O 1 1 -1.325 -6.675 -5.139 0.00 0.00 0 +ATOM 26 H 1 1 -2.086 -6.101 -4.990 0.00 0.00 0 +ATOM 27 H 1 1 -1.270 -6.453 -6.100 0.00 0.00 0 +ATOM 28 O 1 1 0.831 -5.142 -4.560 0.00 0.00 0 +ATOM 29 H 1 1 0.161 -5.869 -4.671 0.00 0.00 0 +ATOM 30 H 1 1 0.921 -5.113 -3.532 0.00 0.00 0 +ATOM 31 O 1 1 -1.108 -6.720 -0.967 0.00 0.00 0 +ATOM 32 H 1 1 -1.800 -6.168 -1.363 0.00 0.00 0 +ATOM 33 H 1 1 -1.357 -6.571 -0.056 0.00 0.00 0 +ATOM 34 O 1 1 1.090 -5.255 -1.975 0.00 0.00 0 +ATOM 35 H 1 1 0.411 -5.758 -1.496 0.00 0.00 0 +ATOM 36 H 1 1 1.810 -5.796 -1.780 0.00 0.00 0 +ATOM 37 O 1 1 1.114 -2.625 -5.103 0.00 0.00 0 +ATOM 38 H 1 1 1.032 -3.603 -4.821 0.00 0.00 0 +ATOM 39 H 1 1 1.128 -2.766 -6.096 0.00 0.00 0 +ATOM 40 O 1 1 -0.995 -1.152 -4.461 0.00 0.00 0 +ATOM 41 H 1 1 -0.238 -1.736 -4.685 0.00 0.00 0 +ATOM 42 H 1 1 -1.093 -1.322 -3.463 0.00 0.00 0 +ATOM 43 O 1 1 1.294 -2.601 -1.347 0.00 0.00 0 +ATOM 44 H 1 1 1.296 -3.557 -1.563 0.00 0.00 0 +ATOM 45 H 1 1 2.272 -2.340 -1.583 0.00 0.00 0 +ATOM 46 O 1 1 -1.016 -1.426 -1.869 0.00 0.00 0 +ATOM 47 H 1 1 -0.037 -1.728 -1.621 0.00 0.00 0 +ATOM 48 H 1 1 -0.828 -0.473 -1.571 0.00 0.00 0 +ATOM 49 O 1 1 3.433 -6.188 -5.110 0.00 0.00 0 +ATOM 50 H 1 1 2.560 -5.815 -4.885 0.00 0.00 0 +ATOM 51 H 1 1 3.376 -6.012 -6.131 0.00 0.00 0 +ATOM 52 O 1 1 5.843 -5.487 -4.504 0.00 0.00 0 +ATOM 53 H 1 1 4.880 -5.690 -4.629 0.00 0.00 0 +ATOM 54 H 1 1 5.862 -4.702 -5.018 0.00 0.00 0 +ATOM 55 O 1 1 3.550 -6.646 -1.188 0.00 0.00 0 +ATOM 56 H 1 1 3.495 -7.600 -1.383 0.00 0.00 0 +ATOM 57 H 1 1 3.345 -6.619 -0.227 0.00 0.00 0 +ATOM 58 O 1 1 5.720 -5.379 -1.883 0.00 0.00 0 +ATOM 59 H 1 1 5.810 -5.493 -2.858 0.00 0.00 0 +ATOM 60 H 1 1 4.881 -5.855 -1.683 0.00 0.00 0 +ATOM 61 O 1 1 5.594 -2.667 -5.358 0.00 0.00 0 +ATOM 62 H 1 1 6.310 -2.172 -5.020 0.00 0.00 0 +ATOM 63 H 1 1 4.858 -2.226 -4.968 0.00 0.00 0 +ATOM 64 O 1 1 3.580 -1.193 -4.351 0.00 0.00 0 +ATOM 65 H 1 1 2.881 -1.772 -4.521 0.00 0.00 0 +ATOM 66 H 1 1 3.406 -1.146 -3.411 0.00 0.00 0 +ATOM 67 O 1 1 6.086 -2.830 -1.286 0.00 0.00 0 +ATOM 68 H 1 1 5.941 -3.647 -1.773 0.00 0.00 0 +ATOM 69 H 1 1 6.081 -3.252 -0.402 0.00 0.00 0 +ATOM 70 O 1 1 3.580 -1.604 -1.780 0.00 0.00 0 +ATOM 71 H 1 1 4.353 -1.896 -1.390 0.00 0.00 0 +ATOM 72 H 1 1 3.434 -0.734 -1.388 0.00 0.00 0 +ATOM 73 O 1 1 -5.809 1.241 -5.238 0.00 0.00 0 +ATOM 74 H 1 1 -5.950 0.271 -5.028 0.00 0.00 0 +ATOM 75 H 1 1 -5.471 1.221 -6.200 0.00 0.00 0 +ATOM 76 O 1 1 -3.796 2.881 -4.142 0.00 0.00 0 +ATOM 77 H 1 1 -4.531 2.313 -4.363 0.00 0.00 0 +ATOM 78 H 1 1 -3.129 2.428 -4.683 0.00 0.00 0 +ATOM 79 O 1 1 -5.862 1.558 -1.345 0.00 0.00 0 +ATOM 80 H 1 1 -5.848 0.618 -1.667 0.00 0.00 0 +ATOM 81 H 1 1 -6.715 1.884 -1.648 0.00 0.00 0 +ATOM 82 O 1 1 -3.084 2.803 -1.694 0.00 0.00 0 +ATOM 83 H 1 1 -3.279 2.853 -2.617 0.00 0.00 0 +ATOM 84 H 1 1 -3.883 2.297 -1.521 0.00 0.00 0 +ATOM 85 O 1 1 -3.088 5.312 -4.694 0.00 0.00 0 +ATOM 86 H 1 1 -3.422 4.341 -4.478 0.00 0.00 0 +ATOM 87 H 1 1 -4.079 5.565 -4.690 0.00 0.00 0 +ATOM 88 O 1 1 -5.342 6.561 -4.617 0.00 0.00 0 +ATOM 89 H 1 1 -5.409 7.625 -4.778 0.00 0.00 0 +ATOM 90 H 1 1 -5.256 6.537 -3.600 0.00 0.00 0 +ATOM 91 O 1 1 -3.189 5.338 -0.842 0.00 0.00 0 +ATOM 92 H 1 1 -3.099 4.364 -1.114 0.00 0.00 0 +ATOM 93 H 1 1 -2.175 5.571 -1.049 0.00 0.00 0 +ATOM 94 O 1 1 -5.160 6.952 -1.987 0.00 0.00 0 +ATOM 95 H 1 1 -5.060 7.862 -1.654 0.00 0.00 0 +ATOM 96 H 1 1 -4.462 6.557 -1.536 0.00 0.00 0 +ATOM 97 O 1 1 -1.740 1.352 -5.310 0.00 0.00 0 +ATOM 98 H 1 1 -1.367 0.426 -5.074 0.00 0.00 0 +ATOM 99 H 1 1 -1.480 1.437 -6.282 0.00 0.00 0 +ATOM 100 O 1 1 1.153 2.351 -4.572 0.00 0.00 0 +ATOM 101 H 1 1 0.304 2.028 -4.966 0.00 0.00 0 +ATOM 102 H 1 1 1.172 3.380 -4.747 0.00 0.00 0 +ATOM 103 O 1 1 -0.721 1.018 -1.330 0.00 0.00 0 +ATOM 104 H 1 1 -1.277 1.702 -1.642 0.00 0.00 0 +ATOM 105 H 1 1 0.135 1.546 -1.376 0.00 0.00 0 +ATOM 106 O 1 1 1.506 2.289 -2.136 0.00 0.00 0 +ATOM 107 H 1 1 1.421 2.236 -3.135 0.00 0.00 0 +ATOM 108 H 1 1 1.383 3.266 -2.228 0.00 0.00 0 +ATOM 109 O 1 1 1.068 4.991 -4.729 0.00 0.00 0 +ATOM 110 H 1 1 0.401 5.546 -4.366 0.00 0.00 0 +ATOM 111 H 1 1 1.799 5.538 -4.550 0.00 0.00 0 +ATOM 112 O 1 1 -0.909 6.546 -4.285 0.00 0.00 0 +ATOM 113 H 1 1 -1.054 7.401 -4.672 0.00 0.00 0 +ATOM 114 H 1 1 -1.831 6.185 -4.440 0.00 0.00 0 +ATOM 115 O 1 1 1.383 4.989 -1.466 0.00 0.00 0 +ATOM 116 H 1 1 0.506 5.462 -1.602 0.00 0.00 0 +ATOM 117 H 1 1 1.343 4.905 -0.423 0.00 0.00 0 +ATOM 118 O 1 1 -0.925 6.325 -1.782 0.00 0.00 0 +ATOM 119 H 1 1 -0.814 7.335 -1.378 0.00 0.00 0 +ATOM 120 H 1 1 -0.912 6.485 -2.773 0.00 0.00 0 +ATOM 121 O 1 1 3.532 1.493 -5.016 0.00 0.00 0 +ATOM 122 H 1 1 3.527 0.516 -4.855 0.00 0.00 0 +ATOM 123 H 1 1 2.605 1.772 -4.731 0.00 0.00 0 +ATOM 124 O 1 1 5.619 3.026 -4.408 0.00 0.00 0 +ATOM 125 H 1 1 6.462 2.715 -4.823 0.00 0.00 0 +ATOM 126 H 1 1 4.976 2.376 -4.792 0.00 0.00 0 +ATOM 127 O 1 1 3.538 0.844 -1.116 0.00 0.00 0 +ATOM 128 H 1 1 2.843 1.438 -1.510 0.00 0.00 0 +ATOM 129 H 1 1 4.279 1.526 -1.433 0.00 0.00 0 +ATOM 130 O 1 1 5.307 3.003 -1.842 0.00 0.00 0 +ATOM 131 H 1 1 5.279 3.179 -2.802 0.00 0.00 0 +ATOM 132 H 1 1 5.470 3.931 -1.619 0.00 0.00 0 +ATOM 133 O 1 1 5.621 5.526 -5.224 0.00 0.00 0 +ATOM 134 H 1 1 6.605 5.697 -5.196 0.00 0.00 0 +ATOM 135 H 1 1 5.663 4.599 -4.897 0.00 0.00 0 +ATOM 136 O 1 1 3.235 6.531 -4.774 0.00 0.00 0 +ATOM 137 H 1 1 3.427 7.450 -4.759 0.00 0.00 0 +ATOM 138 H 1 1 4.067 6.227 -5.068 0.00 0.00 0 +ATOM 139 O 1 1 5.949 5.574 -1.367 0.00 0.00 0 +ATOM 140 H 1 1 6.730 6.065 -1.747 0.00 0.00 0 +ATOM 141 H 1 1 5.104 6.015 -1.601 0.00 0.00 0 +ATOM 142 O 1 1 3.397 6.516 -1.987 0.00 0.00 0 +ATOM 143 H 1 1 2.671 5.824 -1.898 0.00 0.00 0 +ATOM 144 H 1 1 3.461 6.438 -2.969 0.00 0.00 0 +ATOM 145 O 1 1 -5.705 -6.865 0.893 0.00 0.00 0 +ATOM 146 H 1 1 -6.468 -6.366 1.244 0.00 0.00 0 +ATOM 147 H 1 1 -5.860 -7.720 1.311 0.00 0.00 0 +ATOM 148 O 1 1 -3.609 -5.394 1.601 0.00 0.00 0 +ATOM 149 H 1 1 -4.199 -6.059 1.182 0.00 0.00 0 +ATOM 150 H 1 1 -2.719 -5.841 1.796 0.00 0.00 0 +ATOM 151 O 1 1 -5.669 -6.362 4.832 0.00 0.00 0 +ATOM 152 H 1 1 -5.664 -6.725 5.809 0.00 0.00 0 +ATOM 153 H 1 1 -6.593 -5.852 4.696 0.00 0.00 0 +ATOM 154 O 1 1 -3.597 -5.073 4.274 0.00 0.00 0 +ATOM 155 H 1 1 -3.771 -5.029 3.305 0.00 0.00 0 +ATOM 156 H 1 1 -4.445 -5.542 4.521 0.00 0.00 0 +ATOM 157 O 1 1 -3.638 -2.555 1.431 0.00 0.00 0 +ATOM 158 H 1 1 -3.875 -3.568 1.465 0.00 0.00 0 +ATOM 159 H 1 1 -2.675 -2.624 1.585 0.00 0.00 0 +ATOM 160 O 1 1 -5.833 -1.364 1.701 0.00 0.00 0 +ATOM 161 H 1 1 -4.933 -1.742 1.463 0.00 0.00 0 +ATOM 162 H 1 1 -5.688 -0.387 1.618 0.00 0.00 0 +ATOM 163 O 1 1 -3.348 -2.413 5.223 0.00 0.00 0 +ATOM 164 H 1 1 -3.113 -3.354 5.000 0.00 0.00 0 +ATOM 165 H 1 1 -2.507 -1.955 4.819 0.00 0.00 0 +ATOM 166 O 1 1 -5.834 -1.458 4.435 0.00 0.00 0 +ATOM 167 H 1 1 -5.770 -1.507 3.484 0.00 0.00 0 +ATOM 168 H 1 1 -4.987 -1.992 4.833 0.00 0.00 0 +ATOM 169 O 1 1 -1.342 -6.666 1.804 0.00 0.00 0 +ATOM 170 H 1 1 -0.493 -6.227 1.951 0.00 0.00 0 +ATOM 171 H 1 1 -0.973 -7.568 1.989 0.00 0.00 0 +ATOM 172 O 1 1 0.960 -5.557 1.947 0.00 0.00 0 +ATOM 173 H 1 1 1.165 -5.305 2.878 0.00 0.00 0 +ATOM 174 H 1 1 1.820 -6.051 1.740 0.00 0.00 0 +ATOM 175 O 1 1 -1.329 -6.106 5.065 0.00 0.00 0 +ATOM 176 H 1 1 -2.090 -5.543 4.750 0.00 0.00 0 +ATOM 177 H 1 1 -1.509 -6.969 4.763 0.00 0.00 0 +ATOM 178 O 1 1 1.060 -5.334 4.538 0.00 0.00 0 +ATOM 179 H 1 1 0.179 -5.664 4.821 0.00 0.00 0 +ATOM 180 H 1 1 1.031 -4.410 4.841 0.00 0.00 0 +ATOM 181 O 1 1 0.975 -2.777 1.304 0.00 0.00 0 +ATOM 182 H 1 1 0.972 -2.799 0.242 0.00 0.00 0 +ATOM 183 H 1 1 0.559 -3.681 1.591 0.00 0.00 0 +ATOM 184 O 1 1 -1.259 -1.632 2.087 0.00 0.00 0 +ATOM 185 H 1 1 -0.432 -1.913 1.787 0.00 0.00 0 +ATOM 186 H 1 1 -1.239 -0.730 1.745 0.00 0.00 0 +ATOM 187 O 1 1 0.939 -2.762 5.115 0.00 0.00 0 +ATOM 188 H 1 1 0.174 -2.134 4.842 0.00 0.00 0 +ATOM 189 H 1 1 1.590 -2.049 4.824 0.00 0.00 0 +ATOM 190 O 1 1 -1.112 -1.200 4.589 0.00 0.00 0 +ATOM 191 H 1 1 -1.235 -1.368 3.504 0.00 0.00 0 +ATOM 192 H 1 1 -1.110 -0.243 4.605 0.00 0.00 0 +ATOM 193 O 1 1 3.287 -6.672 1.438 0.00 0.00 0 +ATOM 194 H 1 1 4.217 -6.318 1.642 0.00 0.00 0 +ATOM 195 H 1 1 3.282 -7.648 1.599 0.00 0.00 0 +ATOM 196 O 1 1 5.813 -5.515 1.901 0.00 0.00 0 +ATOM 197 H 1 1 5.873 -5.319 2.845 0.00 0.00 0 +ATOM 198 H 1 1 5.684 -4.568 1.483 0.00 0.00 0 +ATOM 199 O 1 1 3.468 -6.401 5.076 0.00 0.00 0 +ATOM 200 H 1 1 2.683 -6.071 4.679 0.00 0.00 0 +ATOM 201 H 1 1 3.391 -7.356 4.791 0.00 0.00 0 +ATOM 202 O 1 1 5.710 -4.950 4.545 0.00 0.00 0 +ATOM 203 H 1 1 4.869 -5.460 4.815 0.00 0.00 0 +ATOM 204 H 1 1 5.412 -3.961 4.512 0.00 0.00 0 +ATOM 205 O 1 1 5.631 -2.948 1.427 0.00 0.00 0 +ATOM 206 H 1 1 6.472 -2.222 1.372 0.00 0.00 0 +ATOM 207 H 1 1 5.105 -2.544 2.147 0.00 0.00 0 +ATOM 208 O 1 1 3.171 -1.244 2.044 0.00 0.00 0 +ATOM 209 H 1 1 2.318 -1.699 1.780 0.00 0.00 0 +ATOM 210 H 1 1 3.131 -1.334 3.069 0.00 0.00 0 +ATOM 211 O 1 1 5.299 -2.326 4.829 0.00 0.00 0 +ATOM 212 H 1 1 5.343 -2.443 5.743 0.00 0.00 0 +ATOM 213 H 1 1 6.197 -1.918 4.742 0.00 0.00 0 +ATOM 214 O 1 1 2.912 -1.157 4.630 0.00 0.00 0 +ATOM 215 H 1 1 3.877 -1.363 4.871 0.00 0.00 0 +ATOM 216 H 1 1 2.897 -0.163 4.889 0.00 0.00 0 +ATOM 217 O 1 1 -5.592 1.142 1.321 0.00 0.00 0 +ATOM 218 H 1 1 -5.699 1.475 0.417 0.00 0.00 0 +ATOM 219 H 1 1 -6.413 1.579 1.608 0.00 0.00 0 +ATOM 220 O 1 1 -3.313 2.393 1.945 0.00 0.00 0 +ATOM 221 H 1 1 -4.090 1.887 1.705 0.00 0.00 0 +ATOM 222 H 1 1 -2.577 1.800 1.697 0.00 0.00 0 +ATOM 223 O 1 1 -5.586 1.226 4.858 0.00 0.00 0 +ATOM 224 H 1 1 -5.782 0.298 4.699 0.00 0.00 0 +ATOM 225 H 1 1 -6.456 1.615 4.915 0.00 0.00 0 +ATOM 226 O 1 1 -3.668 2.832 4.471 0.00 0.00 0 +ATOM 227 H 1 1 -3.831 2.726 3.471 0.00 0.00 0 +ATOM 228 H 1 1 -4.307 2.193 4.738 0.00 0.00 0 +ATOM 229 O 1 1 -3.572 4.980 1.645 0.00 0.00 0 +ATOM 230 H 1 1 -3.523 5.162 0.673 0.00 0.00 0 +ATOM 231 H 1 1 -3.295 4.029 1.715 0.00 0.00 0 +ATOM 232 O 1 1 -5.845 6.231 1.974 0.00 0.00 0 +ATOM 233 H 1 1 -5.024 5.646 1.979 0.00 0.00 0 +ATOM 234 H 1 1 -5.935 6.444 2.919 0.00 0.00 0 +ATOM 235 O 1 1 -3.129 5.274 5.321 0.00 0.00 0 +ATOM 236 H 1 1 -3.206 5.321 6.282 0.00 0.00 0 +ATOM 237 H 1 1 -3.187 4.288 5.136 0.00 0.00 0 +ATOM 238 O 1 1 -5.330 6.536 4.548 0.00 0.00 0 +ATOM 239 H 1 1 -5.317 7.491 4.582 0.00 0.00 0 +ATOM 240 H 1 1 -4.567 6.037 4.840 0.00 0.00 0 +ATOM 241 O 1 1 -1.220 0.841 1.264 0.00 0.00 0 +ATOM 242 H 1 1 -1.112 0.821 0.286 0.00 0.00 0 +ATOM 243 H 1 1 -0.399 1.503 1.293 0.00 0.00 0 +ATOM 244 O 1 1 0.802 2.399 1.696 0.00 0.00 0 +ATOM 245 H 1 1 1.017 2.656 2.748 0.00 0.00 0 +ATOM 246 H 1 1 1.609 2.103 1.409 0.00 0.00 0 +ATOM 247 O 1 1 -1.286 1.637 4.802 0.00 0.00 0 +ATOM 248 H 1 1 -2.171 2.079 4.679 0.00 0.00 0 +ATOM 249 H 1 1 -0.598 2.229 4.441 0.00 0.00 0 +ATOM 250 O 1 1 1.108 2.886 4.272 0.00 0.00 0 +ATOM 251 H 1 1 1.199 3.797 4.685 0.00 0.00 0 +ATOM 252 H 1 1 1.720 2.289 4.705 0.00 0.00 0 +ATOM 253 O 1 1 1.023 4.921 1.103 0.00 0.00 0 +ATOM 254 H 1 1 0.594 4.011 1.214 0.00 0.00 0 +ATOM 255 H 1 1 0.266 5.500 1.568 0.00 0.00 0 +ATOM 256 O 1 1 -1.062 6.170 1.984 0.00 0.00 0 +ATOM 257 H 1 1 -1.987 5.861 1.951 0.00 0.00 0 +ATOM 258 H 1 1 -1.058 6.334 2.997 0.00 0.00 0 +ATOM 259 O 1 1 1.393 5.237 5.339 0.00 0.00 0 +ATOM 260 H 1 1 1.296 5.333 6.299 0.00 0.00 0 +ATOM 261 H 1 1 2.104 5.926 5.221 0.00 0.00 0 +ATOM 262 O 1 1 -0.998 6.571 4.480 0.00 0.00 0 +ATOM 263 H 1 1 -1.614 6.047 4.975 0.00 0.00 0 +ATOM 264 H 1 1 -0.251 6.419 5.004 0.00 0.00 0 +ATOM 265 O 1 1 3.292 1.217 1.412 0.00 0.00 0 +ATOM 266 H 1 1 3.287 1.084 0.426 0.00 0.00 0 +ATOM 267 H 1 1 3.336 0.269 1.637 0.00 0.00 0 +ATOM 268 O 1 1 5.778 2.332 2.041 0.00 0.00 0 +ATOM 269 H 1 1 4.868 1.988 1.936 0.00 0.00 0 +ATOM 270 H 1 1 5.766 3.311 1.834 0.00 0.00 0 +ATOM 271 O 1 1 3.463 1.287 5.063 0.00 0.00 0 +ATOM 272 H 1 1 3.434 1.556 6.049 0.00 0.00 0 +ATOM 273 H 1 1 4.246 1.729 4.745 0.00 0.00 0 +ATOM 274 O 1 1 5.802 2.876 4.673 0.00 0.00 0 +ATOM 275 H 1 1 6.046 2.793 3.693 0.00 0.00 0 +ATOM 276 H 1 1 5.442 3.778 4.679 0.00 0.00 0 +ATOM 277 O 1 1 5.646 4.994 1.203 0.00 0.00 0 +ATOM 278 H 1 1 5.815 5.162 0.244 0.00 0.00 0 +ATOM 279 H 1 1 6.436 5.550 1.372 0.00 0.00 0 +ATOM 280 O 1 1 3.324 6.441 1.713 0.00 0.00 0 +ATOM 281 H 1 1 2.592 5.953 1.355 0.00 0.00 0 +ATOM 282 H 1 1 3.964 5.859 1.296 0.00 0.00 0 +ATOM 283 O 1 1 5.600 5.579 4.833 0.00 0.00 0 +ATOM 284 H 1 1 5.462 5.529 5.811 0.00 0.00 0 +ATOM 285 H 1 1 6.463 5.897 4.777 0.00 0.00 0 +ATOM 286 O 1 1 3.325 6.700 4.332 0.00 0.00 0 +ATOM 287 H 1 1 3.363 6.676 3.276 0.00 0.00 0 +ATOM 288 H 1 1 4.126 6.283 4.472 0.00 0.00 0 +END +TITLE Step: 460 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.815 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.410 -6.568 -5.148 0.00 0.00 0 +ATOM 2 H 1 1 -4.688 -5.942 -5.027 0.00 0.00 0 +ATOM 3 H 1 1 -6.209 -6.143 -4.645 0.00 0.00 0 +ATOM 4 O 1 1 -3.157 -4.883 -4.630 0.00 0.00 0 +ATOM 5 H 1 1 -3.101 -5.023 -3.691 0.00 0.00 0 +ATOM 6 H 1 1 -3.452 -3.949 -4.665 0.00 0.00 0 +ATOM 7 O 1 1 -5.345 -6.114 -1.445 0.00 0.00 0 +ATOM 8 H 1 1 -6.215 -5.964 -1.724 0.00 0.00 0 +ATOM 9 H 1 1 -5.635 -6.339 -0.562 0.00 0.00 0 +ATOM 10 O 1 1 -2.932 -5.036 -2.032 0.00 0.00 0 +ATOM 11 H 1 1 -3.887 -5.312 -1.857 0.00 0.00 0 +ATOM 12 H 1 1 -2.976 -4.100 -1.894 0.00 0.00 0 +ATOM 13 O 1 1 -3.482 -2.262 -4.984 0.00 0.00 0 +ATOM 14 H 1 1 -2.723 -1.665 -4.877 0.00 0.00 0 +ATOM 15 H 1 1 -3.448 -2.389 -5.940 0.00 0.00 0 +ATOM 16 O 1 1 -5.977 -1.159 -4.694 0.00 0.00 0 +ATOM 17 H 1 1 -5.110 -1.584 -4.712 0.00 0.00 0 +ATOM 18 H 1 1 -5.968 -1.085 -3.604 0.00 0.00 0 +ATOM 19 O 1 1 -3.394 -2.423 -1.315 0.00 0.00 0 +ATOM 20 H 1 1 -2.489 -2.121 -1.596 0.00 0.00 0 +ATOM 21 H 1 1 -3.449 -2.194 -0.374 0.00 0.00 0 +ATOM 22 O 1 1 -5.690 -1.057 -2.138 0.00 0.00 0 +ATOM 23 H 1 1 -4.849 -1.482 -1.963 0.00 0.00 0 +ATOM 24 H 1 1 -6.377 -1.764 -1.786 0.00 0.00 0 +ATOM 25 O 1 1 -1.330 -6.675 -5.156 0.00 0.00 0 +ATOM 26 H 1 1 -2.136 -6.133 -5.023 0.00 0.00 0 +ATOM 27 H 1 1 -1.251 -6.407 -6.132 0.00 0.00 0 +ATOM 28 O 1 1 0.823 -5.151 -4.568 0.00 0.00 0 +ATOM 29 H 1 1 0.209 -5.843 -4.766 0.00 0.00 0 +ATOM 30 H 1 1 0.963 -5.177 -3.623 0.00 0.00 0 +ATOM 31 O 1 1 -1.115 -6.733 -0.966 0.00 0.00 0 +ATOM 32 H 1 1 -1.777 -6.166 -1.439 0.00 0.00 0 +ATOM 33 H 1 1 -1.423 -6.537 -0.009 0.00 0.00 0 +ATOM 34 O 1 1 1.094 -5.256 -1.976 0.00 0.00 0 +ATOM 35 H 1 1 0.374 -5.815 -1.546 0.00 0.00 0 +ATOM 36 H 1 1 1.923 -5.828 -1.742 0.00 0.00 0 +ATOM 37 O 1 1 1.093 -2.614 -5.129 0.00 0.00 0 +ATOM 38 H 1 1 1.029 -3.619 -4.900 0.00 0.00 0 +ATOM 39 H 1 1 1.090 -2.711 -6.113 0.00 0.00 0 +ATOM 40 O 1 1 -0.998 -1.151 -4.470 0.00 0.00 0 +ATOM 41 H 1 1 -0.262 -1.734 -4.782 0.00 0.00 0 +ATOM 42 H 1 1 -1.089 -1.341 -3.452 0.00 0.00 0 +ATOM 43 O 1 1 1.299 -2.595 -1.345 0.00 0.00 0 +ATOM 44 H 1 1 1.323 -3.571 -1.595 0.00 0.00 0 +ATOM 45 H 1 1 2.247 -2.330 -1.619 0.00 0.00 0 +ATOM 46 O 1 1 -1.035 -1.439 -1.859 0.00 0.00 0 +ATOM 47 H 1 1 -0.142 -1.796 -1.610 0.00 0.00 0 +ATOM 48 H 1 1 -0.860 -0.508 -1.601 0.00 0.00 0 +ATOM 49 O 1 1 3.435 -6.173 -5.145 0.00 0.00 0 +ATOM 50 H 1 1 2.592 -5.857 -4.936 0.00 0.00 0 +ATOM 51 H 1 1 3.366 -6.018 -6.085 0.00 0.00 0 +ATOM 52 O 1 1 5.838 -5.491 -4.539 0.00 0.00 0 +ATOM 53 H 1 1 4.940 -5.652 -4.665 0.00 0.00 0 +ATOM 54 H 1 1 5.886 -4.658 -5.088 0.00 0.00 0 +ATOM 55 O 1 1 3.545 -6.670 -1.169 0.00 0.00 0 +ATOM 56 H 1 1 3.519 -7.578 -1.394 0.00 0.00 0 +ATOM 57 H 1 1 3.295 -6.675 -0.229 0.00 0.00 0 +ATOM 58 O 1 1 5.716 -5.374 -1.883 0.00 0.00 0 +ATOM 59 H 1 1 5.813 -5.479 -2.858 0.00 0.00 0 +ATOM 60 H 1 1 4.869 -5.867 -1.673 0.00 0.00 0 +ATOM 61 O 1 1 5.592 -2.655 -5.401 0.00 0.00 0 +ATOM 62 H 1 1 6.373 -2.133 -4.983 0.00 0.00 0 +ATOM 63 H 1 1 4.802 -2.143 -5.013 0.00 0.00 0 +ATOM 64 O 1 1 3.580 -1.184 -4.377 0.00 0.00 0 +ATOM 65 H 1 1 2.803 -1.812 -4.611 0.00 0.00 0 +ATOM 66 H 1 1 3.469 -1.101 -3.430 0.00 0.00 0 +ATOM 67 O 1 1 6.083 -2.827 -1.278 0.00 0.00 0 +ATOM 68 H 1 1 5.906 -3.652 -1.816 0.00 0.00 0 +ATOM 69 H 1 1 6.096 -3.265 -0.419 0.00 0.00 0 +ATOM 70 O 1 1 3.592 -1.631 -1.783 0.00 0.00 0 +ATOM 71 H 1 1 4.479 -1.912 -1.321 0.00 0.00 0 +ATOM 72 H 1 1 3.488 -0.686 -1.378 0.00 0.00 0 +ATOM 73 O 1 1 -5.799 1.261 -5.263 0.00 0.00 0 +ATOM 74 H 1 1 -5.959 0.223 -4.980 0.00 0.00 0 +ATOM 75 H 1 1 -5.485 1.182 -6.160 0.00 0.00 0 +ATOM 76 O 1 1 -3.801 2.871 -4.153 0.00 0.00 0 +ATOM 77 H 1 1 -4.550 2.332 -4.373 0.00 0.00 0 +ATOM 78 H 1 1 -3.159 2.441 -4.736 0.00 0.00 0 +ATOM 79 O 1 1 -5.873 1.561 -1.350 0.00 0.00 0 +ATOM 80 H 1 1 -5.855 0.625 -1.697 0.00 0.00 0 +ATOM 81 H 1 1 -6.719 1.915 -1.595 0.00 0.00 0 +ATOM 82 O 1 1 -3.079 2.814 -1.708 0.00 0.00 0 +ATOM 83 H 1 1 -3.283 2.844 -2.672 0.00 0.00 0 +ATOM 84 H 1 1 -3.843 2.285 -1.435 0.00 0.00 0 +ATOM 85 O 1 1 -3.084 5.306 -4.726 0.00 0.00 0 +ATOM 86 H 1 1 -3.386 4.351 -4.470 0.00 0.00 0 +ATOM 87 H 1 1 -4.118 5.593 -4.717 0.00 0.00 0 +ATOM 88 O 1 1 -5.348 6.547 -4.635 0.00 0.00 0 +ATOM 89 H 1 1 -5.379 7.633 -4.777 0.00 0.00 0 +ATOM 90 H 1 1 -5.274 6.610 -3.625 0.00 0.00 0 +ATOM 91 O 1 1 -3.171 5.342 -0.830 0.00 0.00 0 +ATOM 92 H 1 1 -3.065 4.410 -1.095 0.00 0.00 0 +ATOM 93 H 1 1 -2.200 5.604 -1.064 0.00 0.00 0 +ATOM 94 O 1 1 -5.166 6.956 -2.011 0.00 0.00 0 +ATOM 95 H 1 1 -5.011 7.903 -1.658 0.00 0.00 0 +ATOM 96 H 1 1 -4.403 6.527 -1.521 0.00 0.00 0 +ATOM 97 O 1 1 -1.734 1.346 -5.330 0.00 0.00 0 +ATOM 98 H 1 1 -1.357 0.422 -5.150 0.00 0.00 0 +ATOM 99 H 1 1 -1.466 1.460 -6.319 0.00 0.00 0 +ATOM 100 O 1 1 1.153 2.341 -4.592 0.00 0.00 0 +ATOM 101 H 1 1 0.324 2.043 -4.915 0.00 0.00 0 +ATOM 102 H 1 1 1.187 3.376 -4.769 0.00 0.00 0 +ATOM 103 O 1 1 -0.716 1.011 -1.330 0.00 0.00 0 +ATOM 104 H 1 1 -1.283 1.722 -1.665 0.00 0.00 0 +ATOM 105 H 1 1 0.120 1.525 -1.413 0.00 0.00 0 +ATOM 106 O 1 1 1.487 2.298 -2.138 0.00 0.00 0 +ATOM 107 H 1 1 1.443 2.149 -3.126 0.00 0.00 0 +ATOM 108 H 1 1 1.398 3.289 -2.216 0.00 0.00 0 +ATOM 109 O 1 1 1.079 5.006 -4.774 0.00 0.00 0 +ATOM 110 H 1 1 0.344 5.579 -4.368 0.00 0.00 0 +ATOM 111 H 1 1 1.845 5.599 -4.597 0.00 0.00 0 +ATOM 112 O 1 1 -0.889 6.546 -4.296 0.00 0.00 0 +ATOM 113 H 1 1 -1.100 7.409 -4.732 0.00 0.00 0 +ATOM 114 H 1 1 -1.838 6.166 -4.448 0.00 0.00 0 +ATOM 115 O 1 1 1.379 4.981 -1.445 0.00 0.00 0 +ATOM 116 H 1 1 0.520 5.474 -1.596 0.00 0.00 0 +ATOM 117 H 1 1 1.319 4.872 -0.468 0.00 0.00 0 +ATOM 118 O 1 1 -0.915 6.317 -1.770 0.00 0.00 0 +ATOM 119 H 1 1 -0.869 7.276 -1.468 0.00 0.00 0 +ATOM 120 H 1 1 -0.854 6.480 -2.790 0.00 0.00 0 +ATOM 121 O 1 1 3.518 1.504 -5.042 0.00 0.00 0 +ATOM 122 H 1 1 3.513 0.502 -4.942 0.00 0.00 0 +ATOM 123 H 1 1 2.686 1.837 -4.836 0.00 0.00 0 +ATOM 124 O 1 1 5.622 3.033 -4.431 0.00 0.00 0 +ATOM 125 H 1 1 6.439 2.671 -4.828 0.00 0.00 0 +ATOM 126 H 1 1 4.985 2.357 -4.822 0.00 0.00 0 +ATOM 127 O 1 1 3.547 0.842 -1.108 0.00 0.00 0 +ATOM 128 H 1 1 2.811 1.459 -1.483 0.00 0.00 0 +ATOM 129 H 1 1 4.261 1.501 -1.430 0.00 0.00 0 +ATOM 130 O 1 1 5.298 3.005 -1.854 0.00 0.00 0 +ATOM 131 H 1 1 5.283 3.185 -2.850 0.00 0.00 0 +ATOM 132 H 1 1 5.511 3.930 -1.627 0.00 0.00 0 +ATOM 133 O 1 1 5.618 5.522 -5.246 0.00 0.00 0 +ATOM 134 H 1 1 6.552 5.695 -5.294 0.00 0.00 0 +ATOM 135 H 1 1 5.666 4.555 -4.918 0.00 0.00 0 +ATOM 136 O 1 1 3.224 6.544 -4.803 0.00 0.00 0 +ATOM 137 H 1 1 3.356 7.500 -4.813 0.00 0.00 0 +ATOM 138 H 1 1 4.107 6.196 -5.087 0.00 0.00 0 +ATOM 139 O 1 1 5.940 5.547 -1.404 0.00 0.00 0 +ATOM 140 H 1 1 6.698 6.104 -1.703 0.00 0.00 0 +ATOM 141 H 1 1 5.159 5.999 -1.630 0.00 0.00 0 +ATOM 142 O 1 1 3.407 6.517 -1.979 0.00 0.00 0 +ATOM 143 H 1 1 2.700 5.833 -1.816 0.00 0.00 0 +ATOM 144 H 1 1 3.470 6.433 -2.949 0.00 0.00 0 +ATOM 145 O 1 1 -5.710 -6.867 0.904 0.00 0.00 0 +ATOM 146 H 1 1 -6.475 -6.371 1.280 0.00 0.00 0 +ATOM 147 H 1 1 -5.918 -7.784 1.357 0.00 0.00 0 +ATOM 148 O 1 1 -3.587 -5.367 1.610 0.00 0.00 0 +ATOM 149 H 1 1 -4.136 -6.055 1.147 0.00 0.00 0 +ATOM 150 H 1 1 -2.699 -5.857 1.749 0.00 0.00 0 +ATOM 151 O 1 1 -5.659 -6.354 4.839 0.00 0.00 0 +ATOM 152 H 1 1 -5.682 -6.632 5.778 0.00 0.00 0 +ATOM 153 H 1 1 -6.580 -5.889 4.764 0.00 0.00 0 +ATOM 154 O 1 1 -3.603 -5.058 4.288 0.00 0.00 0 +ATOM 155 H 1 1 -3.715 -5.056 3.323 0.00 0.00 0 +ATOM 156 H 1 1 -4.497 -5.574 4.549 0.00 0.00 0 +ATOM 157 O 1 1 -3.644 -2.574 1.429 0.00 0.00 0 +ATOM 158 H 1 1 -3.939 -3.484 1.445 0.00 0.00 0 +ATOM 159 H 1 1 -2.703 -2.521 1.639 0.00 0.00 0 +ATOM 160 O 1 1 -5.840 -1.363 1.731 0.00 0.00 0 +ATOM 161 H 1 1 -4.908 -1.744 1.444 0.00 0.00 0 +ATOM 162 H 1 1 -5.666 -0.417 1.570 0.00 0.00 0 +ATOM 163 O 1 1 -3.352 -2.430 5.245 0.00 0.00 0 +ATOM 164 H 1 1 -3.155 -3.339 5.042 0.00 0.00 0 +ATOM 165 H 1 1 -2.501 -1.953 4.870 0.00 0.00 0 +ATOM 166 O 1 1 -5.834 -1.470 4.442 0.00 0.00 0 +ATOM 167 H 1 1 -5.826 -1.597 3.419 0.00 0.00 0 +ATOM 168 H 1 1 -4.994 -1.986 4.780 0.00 0.00 0 +ATOM 169 O 1 1 -1.351 -6.675 1.792 0.00 0.00 0 +ATOM 170 H 1 1 -0.492 -6.186 1.970 0.00 0.00 0 +ATOM 171 H 1 1 -1.001 -7.564 1.991 0.00 0.00 0 +ATOM 172 O 1 1 0.980 -5.545 1.968 0.00 0.00 0 +ATOM 173 H 1 1 1.147 -5.321 2.912 0.00 0.00 0 +ATOM 174 H 1 1 1.797 -6.012 1.693 0.00 0.00 0 +ATOM 175 O 1 1 -1.317 -6.104 5.076 0.00 0.00 0 +ATOM 176 H 1 1 -2.191 -5.633 4.725 0.00 0.00 0 +ATOM 177 H 1 1 -1.530 -7.025 4.824 0.00 0.00 0 +ATOM 178 O 1 1 1.070 -5.331 4.540 0.00 0.00 0 +ATOM 179 H 1 1 0.182 -5.617 4.814 0.00 0.00 0 +ATOM 180 H 1 1 0.945 -4.380 4.868 0.00 0.00 0 +ATOM 181 O 1 1 0.958 -2.766 1.304 0.00 0.00 0 +ATOM 182 H 1 1 0.981 -2.733 0.329 0.00 0.00 0 +ATOM 183 H 1 1 0.657 -3.564 1.587 0.00 0.00 0 +ATOM 184 O 1 1 -1.265 -1.616 2.112 0.00 0.00 0 +ATOM 185 H 1 1 -0.419 -1.993 1.720 0.00 0.00 0 +ATOM 186 H 1 1 -1.251 -0.665 1.771 0.00 0.00 0 +ATOM 187 O 1 1 0.935 -2.756 5.139 0.00 0.00 0 +ATOM 188 H 1 1 0.121 -2.170 4.859 0.00 0.00 0 +ATOM 189 H 1 1 1.595 -2.114 4.813 0.00 0.00 0 +ATOM 190 O 1 1 -1.097 -1.183 4.596 0.00 0.00 0 +ATOM 191 H 1 1 -1.177 -1.397 3.548 0.00 0.00 0 +ATOM 192 H 1 1 -1.143 -0.243 4.672 0.00 0.00 0 +ATOM 193 O 1 1 3.299 -6.676 1.437 0.00 0.00 0 +ATOM 194 H 1 1 4.154 -6.378 1.656 0.00 0.00 0 +ATOM 195 H 1 1 3.328 -7.611 1.594 0.00 0.00 0 +ATOM 196 O 1 1 5.804 -5.517 1.908 0.00 0.00 0 +ATOM 197 H 1 1 5.951 -5.301 2.863 0.00 0.00 0 +ATOM 198 H 1 1 5.731 -4.614 1.535 0.00 0.00 0 +ATOM 199 O 1 1 3.475 -6.413 5.098 0.00 0.00 0 +ATOM 200 H 1 1 2.642 -6.094 4.671 0.00 0.00 0 +ATOM 201 H 1 1 3.402 -7.386 4.894 0.00 0.00 0 +ATOM 202 O 1 1 5.718 -4.950 4.563 0.00 0.00 0 +ATOM 203 H 1 1 4.883 -5.364 4.835 0.00 0.00 0 +ATOM 204 H 1 1 5.422 -3.987 4.612 0.00 0.00 0 +ATOM 205 O 1 1 5.624 -2.950 1.426 0.00 0.00 0 +ATOM 206 H 1 1 6.431 -2.242 1.368 0.00 0.00 0 +ATOM 207 H 1 1 5.064 -2.524 2.078 0.00 0.00 0 +ATOM 208 O 1 1 3.157 -1.246 2.060 0.00 0.00 0 +ATOM 209 H 1 1 2.334 -1.632 1.753 0.00 0.00 0 +ATOM 210 H 1 1 3.081 -1.343 3.069 0.00 0.00 0 +ATOM 211 O 1 1 5.303 -2.337 4.845 0.00 0.00 0 +ATOM 212 H 1 1 5.351 -2.455 5.818 0.00 0.00 0 +ATOM 213 H 1 1 6.214 -1.950 4.774 0.00 0.00 0 +ATOM 214 O 1 1 2.904 -1.171 4.639 0.00 0.00 0 +ATOM 215 H 1 1 3.844 -1.287 4.897 0.00 0.00 0 +ATOM 216 H 1 1 2.843 -0.197 4.863 0.00 0.00 0 +ATOM 217 O 1 1 -5.587 1.146 1.332 0.00 0.00 0 +ATOM 218 H 1 1 -5.694 1.480 0.383 0.00 0.00 0 +ATOM 219 H 1 1 -6.432 1.537 1.641 0.00 0.00 0 +ATOM 220 O 1 1 -3.316 2.391 1.967 0.00 0.00 0 +ATOM 221 H 1 1 -4.111 1.895 1.685 0.00 0.00 0 +ATOM 222 H 1 1 -2.555 1.819 1.696 0.00 0.00 0 +ATOM 223 O 1 1 -5.578 1.211 4.892 0.00 0.00 0 +ATOM 224 H 1 1 -5.805 0.259 4.707 0.00 0.00 0 +ATOM 225 H 1 1 -6.426 1.646 4.966 0.00 0.00 0 +ATOM 226 O 1 1 -3.657 2.828 4.480 0.00 0.00 0 +ATOM 227 H 1 1 -3.834 2.723 3.510 0.00 0.00 0 +ATOM 228 H 1 1 -4.408 2.247 4.772 0.00 0.00 0 +ATOM 229 O 1 1 -3.569 4.988 1.653 0.00 0.00 0 +ATOM 230 H 1 1 -3.501 5.208 0.652 0.00 0.00 0 +ATOM 231 H 1 1 -3.284 4.034 1.723 0.00 0.00 0 +ATOM 232 O 1 1 -5.844 6.237 1.987 0.00 0.00 0 +ATOM 233 H 1 1 -5.009 5.686 1.996 0.00 0.00 0 +ATOM 234 H 1 1 -5.859 6.328 2.928 0.00 0.00 0 +ATOM 235 O 1 1 -3.129 5.289 5.347 0.00 0.00 0 +ATOM 236 H 1 1 -3.153 5.313 6.348 0.00 0.00 0 +ATOM 237 H 1 1 -3.255 4.289 5.127 0.00 0.00 0 +ATOM 238 O 1 1 -5.332 6.541 4.574 0.00 0.00 0 +ATOM 239 H 1 1 -5.202 7.450 4.600 0.00 0.00 0 +ATOM 240 H 1 1 -4.582 6.054 4.928 0.00 0.00 0 +ATOM 241 O 1 1 -1.203 0.841 1.248 0.00 0.00 0 +ATOM 242 H 1 1 -1.072 0.887 0.283 0.00 0.00 0 +ATOM 243 H 1 1 -0.497 1.433 1.317 0.00 0.00 0 +ATOM 244 O 1 1 0.792 2.409 1.722 0.00 0.00 0 +ATOM 245 H 1 1 1.075 2.610 2.673 0.00 0.00 0 +ATOM 246 H 1 1 1.656 2.034 1.421 0.00 0.00 0 +ATOM 247 O 1 1 -1.313 1.619 4.830 0.00 0.00 0 +ATOM 248 H 1 1 -2.215 2.066 4.743 0.00 0.00 0 +ATOM 249 H 1 1 -0.606 2.220 4.467 0.00 0.00 0 +ATOM 250 O 1 1 1.105 2.883 4.287 0.00 0.00 0 +ATOM 251 H 1 1 1.182 3.794 4.721 0.00 0.00 0 +ATOM 252 H 1 1 1.729 2.275 4.736 0.00 0.00 0 +ATOM 253 O 1 1 0.995 4.926 1.115 0.00 0.00 0 +ATOM 254 H 1 1 0.681 4.000 1.246 0.00 0.00 0 +ATOM 255 H 1 1 0.289 5.457 1.520 0.00 0.00 0 +ATOM 256 O 1 1 -1.052 6.183 1.984 0.00 0.00 0 +ATOM 257 H 1 1 -1.966 5.876 2.004 0.00 0.00 0 +ATOM 258 H 1 1 -1.003 6.349 3.046 0.00 0.00 0 +ATOM 259 O 1 1 1.380 5.222 5.367 0.00 0.00 0 +ATOM 260 H 1 1 1.300 5.316 6.393 0.00 0.00 0 +ATOM 261 H 1 1 2.113 5.962 5.205 0.00 0.00 0 +ATOM 262 O 1 1 -0.992 6.586 4.493 0.00 0.00 0 +ATOM 263 H 1 1 -1.632 6.021 5.046 0.00 0.00 0 +ATOM 264 H 1 1 -0.189 6.345 4.978 0.00 0.00 0 +ATOM 265 O 1 1 3.309 1.232 1.415 0.00 0.00 0 +ATOM 266 H 1 1 3.295 1.082 0.433 0.00 0.00 0 +ATOM 267 H 1 1 3.380 0.214 1.611 0.00 0.00 0 +ATOM 268 O 1 1 5.780 2.338 2.052 0.00 0.00 0 +ATOM 269 H 1 1 4.827 1.969 1.884 0.00 0.00 0 +ATOM 270 H 1 1 5.730 3.304 1.811 0.00 0.00 0 +ATOM 271 O 1 1 3.465 1.293 5.090 0.00 0.00 0 +ATOM 272 H 1 1 3.425 1.614 6.036 0.00 0.00 0 +ATOM 273 H 1 1 4.281 1.748 4.758 0.00 0.00 0 +ATOM 274 O 1 1 5.805 2.887 4.697 0.00 0.00 0 +ATOM 275 H 1 1 5.995 2.758 3.764 0.00 0.00 0 +ATOM 276 H 1 1 5.396 3.775 4.751 0.00 0.00 0 +ATOM 277 O 1 1 5.646 4.974 1.201 0.00 0.00 0 +ATOM 278 H 1 1 5.779 5.151 0.261 0.00 0.00 0 +ATOM 279 H 1 1 6.457 5.518 1.439 0.00 0.00 0 +ATOM 280 O 1 1 3.333 6.430 1.717 0.00 0.00 0 +ATOM 281 H 1 1 2.608 5.981 1.368 0.00 0.00 0 +ATOM 282 H 1 1 4.069 5.789 1.330 0.00 0.00 0 +ATOM 283 O 1 1 5.595 5.589 4.858 0.00 0.00 0 +ATOM 284 H 1 1 5.459 5.571 5.844 0.00 0.00 0 +ATOM 285 H 1 1 6.514 5.919 4.851 0.00 0.00 0 +ATOM 286 O 1 1 3.324 6.708 4.322 0.00 0.00 0 +ATOM 287 H 1 1 3.291 6.662 3.402 0.00 0.00 0 +ATOM 288 H 1 1 4.158 6.236 4.537 0.00 0.00 0 +END +TITLE Step: 470 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.868 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.405 -6.582 -5.175 0.00 0.00 0 +ATOM 2 H 1 1 -4.612 -5.978 -5.086 0.00 0.00 0 +ATOM 3 H 1 1 -6.171 -6.179 -4.747 0.00 0.00 0 +ATOM 4 O 1 1 -3.162 -4.900 -4.660 0.00 0.00 0 +ATOM 5 H 1 1 -3.111 -4.978 -3.625 0.00 0.00 0 +ATOM 6 H 1 1 -3.394 -3.958 -4.635 0.00 0.00 0 +ATOM 7 O 1 1 -5.328 -6.129 -1.452 0.00 0.00 0 +ATOM 8 H 1 1 -6.186 -5.913 -1.748 0.00 0.00 0 +ATOM 9 H 1 1 -5.676 -6.385 -0.530 0.00 0.00 0 +ATOM 10 O 1 1 -2.929 -5.030 -2.046 0.00 0.00 0 +ATOM 11 H 1 1 -3.875 -5.274 -1.831 0.00 0.00 0 +ATOM 12 H 1 1 -2.975 -4.056 -1.913 0.00 0.00 0 +ATOM 13 O 1 1 -3.500 -2.263 -4.990 0.00 0.00 0 +ATOM 14 H 1 1 -2.732 -1.688 -4.916 0.00 0.00 0 +ATOM 15 H 1 1 -3.496 -2.450 -6.004 0.00 0.00 0 +ATOM 16 O 1 1 -5.977 -1.150 -4.697 0.00 0.00 0 +ATOM 17 H 1 1 -5.083 -1.618 -4.688 0.00 0.00 0 +ATOM 18 H 1 1 -6.004 -1.078 -3.712 0.00 0.00 0 +ATOM 19 O 1 1 -3.405 -2.409 -1.333 0.00 0.00 0 +ATOM 20 H 1 1 -2.498 -2.079 -1.642 0.00 0.00 0 +ATOM 21 H 1 1 -3.467 -2.173 -0.370 0.00 0.00 0 +ATOM 22 O 1 1 -5.679 -1.054 -2.147 0.00 0.00 0 +ATOM 23 H 1 1 -4.840 -1.463 -1.943 0.00 0.00 0 +ATOM 24 H 1 1 -6.389 -1.707 -1.738 0.00 0.00 0 +ATOM 25 O 1 1 -1.337 -6.677 -5.181 0.00 0.00 0 +ATOM 26 H 1 1 -2.178 -6.127 -5.028 0.00 0.00 0 +ATOM 27 H 1 1 -1.243 -6.371 -6.113 0.00 0.00 0 +ATOM 28 O 1 1 0.823 -5.156 -4.583 0.00 0.00 0 +ATOM 29 H 1 1 0.188 -5.854 -4.841 0.00 0.00 0 +ATOM 30 H 1 1 0.970 -5.253 -3.638 0.00 0.00 0 +ATOM 31 O 1 1 -1.124 -6.745 -0.961 0.00 0.00 0 +ATOM 32 H 1 1 -1.745 -6.156 -1.504 0.00 0.00 0 +ATOM 33 H 1 1 -1.443 -6.544 -0.043 0.00 0.00 0 +ATOM 34 O 1 1 1.103 -5.264 -1.974 0.00 0.00 0 +ATOM 35 H 1 1 0.364 -5.830 -1.604 0.00 0.00 0 +ATOM 36 H 1 1 1.965 -5.791 -1.717 0.00 0.00 0 +ATOM 37 O 1 1 1.073 -2.608 -5.151 0.00 0.00 0 +ATOM 38 H 1 1 1.016 -3.571 -5.000 0.00 0.00 0 +ATOM 39 H 1 1 1.032 -2.648 -6.145 0.00 0.00 0 +ATOM 40 O 1 1 -1.006 -1.149 -4.477 0.00 0.00 0 +ATOM 41 H 1 1 -0.273 -1.738 -4.842 0.00 0.00 0 +ATOM 42 H 1 1 -1.043 -1.345 -3.529 0.00 0.00 0 +ATOM 43 O 1 1 1.303 -2.596 -1.343 0.00 0.00 0 +ATOM 44 H 1 1 1.342 -3.537 -1.632 0.00 0.00 0 +ATOM 45 H 1 1 2.198 -2.307 -1.632 0.00 0.00 0 +ATOM 46 O 1 1 -1.051 -1.456 -1.849 0.00 0.00 0 +ATOM 47 H 1 1 -0.245 -1.883 -1.608 0.00 0.00 0 +ATOM 48 H 1 1 -0.902 -0.501 -1.633 0.00 0.00 0 +ATOM 49 O 1 1 3.438 -6.161 -5.175 0.00 0.00 0 +ATOM 50 H 1 1 2.539 -5.864 -4.956 0.00 0.00 0 +ATOM 51 H 1 1 3.369 -6.068 -6.124 0.00 0.00 0 +ATOM 52 O 1 1 5.845 -5.489 -4.573 0.00 0.00 0 +ATOM 53 H 1 1 4.852 -5.679 -4.741 0.00 0.00 0 +ATOM 54 H 1 1 5.896 -4.652 -5.123 0.00 0.00 0 +ATOM 55 O 1 1 3.538 -6.686 -1.154 0.00 0.00 0 +ATOM 56 H 1 1 3.522 -7.662 -1.427 0.00 0.00 0 +ATOM 57 H 1 1 3.269 -6.737 -0.205 0.00 0.00 0 +ATOM 58 O 1 1 5.716 -5.368 -1.885 0.00 0.00 0 +ATOM 59 H 1 1 5.778 -5.466 -2.856 0.00 0.00 0 +ATOM 60 H 1 1 4.869 -5.862 -1.657 0.00 0.00 0 +ATOM 61 O 1 1 5.591 -2.642 -5.440 0.00 0.00 0 +ATOM 62 H 1 1 6.387 -2.091 -4.999 0.00 0.00 0 +ATOM 63 H 1 1 4.803 -2.076 -5.058 0.00 0.00 0 +ATOM 64 O 1 1 3.578 -1.180 -4.412 0.00 0.00 0 +ATOM 65 H 1 1 2.776 -1.788 -4.672 0.00 0.00 0 +ATOM 66 H 1 1 3.530 -1.093 -3.392 0.00 0.00 0 +ATOM 67 O 1 1 6.081 -2.821 -1.276 0.00 0.00 0 +ATOM 68 H 1 1 5.873 -3.635 -1.798 0.00 0.00 0 +ATOM 69 H 1 1 6.097 -3.263 -0.414 0.00 0.00 0 +ATOM 70 O 1 1 3.609 -1.657 -1.782 0.00 0.00 0 +ATOM 71 H 1 1 4.530 -1.902 -1.315 0.00 0.00 0 +ATOM 72 H 1 1 3.559 -0.677 -1.388 0.00 0.00 0 +ATOM 73 O 1 1 -5.790 1.281 -5.280 0.00 0.00 0 +ATOM 74 H 1 1 -5.940 0.257 -4.998 0.00 0.00 0 +ATOM 75 H 1 1 -5.500 1.116 -6.163 0.00 0.00 0 +ATOM 76 O 1 1 -3.802 2.864 -4.167 0.00 0.00 0 +ATOM 77 H 1 1 -4.628 2.320 -4.407 0.00 0.00 0 +ATOM 78 H 1 1 -3.156 2.415 -4.779 0.00 0.00 0 +ATOM 79 O 1 1 -5.882 1.561 -1.353 0.00 0.00 0 +ATOM 80 H 1 1 -5.875 0.659 -1.717 0.00 0.00 0 +ATOM 81 H 1 1 -6.755 1.962 -1.559 0.00 0.00 0 +ATOM 82 O 1 1 -3.073 2.823 -1.720 0.00 0.00 0 +ATOM 83 H 1 1 -3.305 2.849 -2.738 0.00 0.00 0 +ATOM 84 H 1 1 -3.801 2.290 -1.349 0.00 0.00 0 +ATOM 85 O 1 1 -3.091 5.297 -4.760 0.00 0.00 0 +ATOM 86 H 1 1 -3.305 4.411 -4.461 0.00 0.00 0 +ATOM 87 H 1 1 -4.027 5.659 -4.741 0.00 0.00 0 +ATOM 88 O 1 1 -5.356 6.540 -4.653 0.00 0.00 0 +ATOM 89 H 1 1 -5.339 7.507 -4.798 0.00 0.00 0 +ATOM 90 H 1 1 -5.309 6.685 -3.693 0.00 0.00 0 +ATOM 91 O 1 1 -3.147 5.348 -0.819 0.00 0.00 0 +ATOM 92 H 1 1 -3.048 4.434 -1.105 0.00 0.00 0 +ATOM 93 H 1 1 -2.295 5.660 -1.081 0.00 0.00 0 +ATOM 94 O 1 1 -5.168 6.962 -2.030 0.00 0.00 0 +ATOM 95 H 1 1 -4.998 7.881 -1.709 0.00 0.00 0 +ATOM 96 H 1 1 -4.382 6.487 -1.515 0.00 0.00 0 +ATOM 97 O 1 1 -1.723 1.340 -5.357 0.00 0.00 0 +ATOM 98 H 1 1 -1.395 0.461 -5.214 0.00 0.00 0 +ATOM 99 H 1 1 -1.494 1.456 -6.276 0.00 0.00 0 +ATOM 100 O 1 1 1.156 2.336 -4.614 0.00 0.00 0 +ATOM 101 H 1 1 0.283 2.063 -4.882 0.00 0.00 0 +ATOM 102 H 1 1 1.147 3.305 -4.779 0.00 0.00 0 +ATOM 103 O 1 1 -0.710 1.010 -1.326 0.00 0.00 0 +ATOM 104 H 1 1 -1.315 1.732 -1.696 0.00 0.00 0 +ATOM 105 H 1 1 0.123 1.489 -1.487 0.00 0.00 0 +ATOM 106 O 1 1 1.470 2.310 -2.139 0.00 0.00 0 +ATOM 107 H 1 1 1.438 2.064 -3.119 0.00 0.00 0 +ATOM 108 H 1 1 1.421 3.279 -2.156 0.00 0.00 0 +ATOM 109 O 1 1 1.092 5.021 -4.819 0.00 0.00 0 +ATOM 110 H 1 1 0.294 5.595 -4.411 0.00 0.00 0 +ATOM 111 H 1 1 1.901 5.664 -4.649 0.00 0.00 0 +ATOM 112 O 1 1 -0.874 6.548 -4.305 0.00 0.00 0 +ATOM 113 H 1 1 -1.137 7.447 -4.781 0.00 0.00 0 +ATOM 114 H 1 1 -1.795 6.124 -4.463 0.00 0.00 0 +ATOM 115 O 1 1 1.371 4.974 -1.428 0.00 0.00 0 +ATOM 116 H 1 1 0.541 5.470 -1.570 0.00 0.00 0 +ATOM 117 H 1 1 1.291 4.854 -0.493 0.00 0.00 0 +ATOM 118 O 1 1 -0.903 6.310 -1.759 0.00 0.00 0 +ATOM 119 H 1 1 -0.938 7.199 -1.562 0.00 0.00 0 +ATOM 120 H 1 1 -0.825 6.458 -2.751 0.00 0.00 0 +ATOM 121 O 1 1 3.515 1.510 -5.072 0.00 0.00 0 +ATOM 122 H 1 1 3.472 0.534 -5.006 0.00 0.00 0 +ATOM 123 H 1 1 2.618 1.907 -4.896 0.00 0.00 0 +ATOM 124 O 1 1 5.627 3.039 -4.458 0.00 0.00 0 +ATOM 125 H 1 1 6.402 2.592 -4.814 0.00 0.00 0 +ATOM 126 H 1 1 4.990 2.364 -4.826 0.00 0.00 0 +ATOM 127 O 1 1 3.552 0.850 -1.106 0.00 0.00 0 +ATOM 128 H 1 1 2.801 1.418 -1.430 0.00 0.00 0 +ATOM 129 H 1 1 4.209 1.437 -1.389 0.00 0.00 0 +ATOM 130 O 1 1 5.285 3.007 -1.869 0.00 0.00 0 +ATOM 131 H 1 1 5.298 3.146 -2.860 0.00 0.00 0 +ATOM 132 H 1 1 5.564 3.926 -1.610 0.00 0.00 0 +ATOM 133 O 1 1 5.612 5.514 -5.270 0.00 0.00 0 +ATOM 134 H 1 1 6.543 5.730 -5.346 0.00 0.00 0 +ATOM 135 H 1 1 5.656 4.549 -4.946 0.00 0.00 0 +ATOM 136 O 1 1 3.214 6.556 -4.828 0.00 0.00 0 +ATOM 137 H 1 1 3.306 7.561 -4.889 0.00 0.00 0 +ATOM 138 H 1 1 4.170 6.173 -5.096 0.00 0.00 0 +ATOM 139 O 1 1 5.938 5.516 -1.436 0.00 0.00 0 +ATOM 140 H 1 1 6.650 6.138 -1.648 0.00 0.00 0 +ATOM 141 H 1 1 5.143 6.047 -1.685 0.00 0.00 0 +ATOM 142 O 1 1 3.419 6.515 -1.974 0.00 0.00 0 +ATOM 143 H 1 1 2.724 5.860 -1.725 0.00 0.00 0 +ATOM 144 H 1 1 3.453 6.434 -2.921 0.00 0.00 0 +ATOM 145 O 1 1 -5.720 -6.877 0.919 0.00 0.00 0 +ATOM 146 H 1 1 -6.488 -6.362 1.329 0.00 0.00 0 +ATOM 147 H 1 1 -5.940 -7.766 1.348 0.00 0.00 0 +ATOM 148 O 1 1 -3.562 -5.344 1.622 0.00 0.00 0 +ATOM 149 H 1 1 -4.068 -6.031 1.155 0.00 0.00 0 +ATOM 150 H 1 1 -2.727 -5.878 1.680 0.00 0.00 0 +ATOM 151 O 1 1 -5.653 -6.347 4.848 0.00 0.00 0 +ATOM 152 H 1 1 -5.713 -6.517 5.755 0.00 0.00 0 +ATOM 153 H 1 1 -6.509 -5.926 4.837 0.00 0.00 0 +ATOM 154 O 1 1 -3.607 -5.045 4.305 0.00 0.00 0 +ATOM 155 H 1 1 -3.673 -5.098 3.321 0.00 0.00 0 +ATOM 156 H 1 1 -4.495 -5.584 4.544 0.00 0.00 0 +ATOM 157 O 1 1 -3.652 -2.588 1.420 0.00 0.00 0 +ATOM 158 H 1 1 -3.954 -3.474 1.439 0.00 0.00 0 +ATOM 159 H 1 1 -2.714 -2.416 1.719 0.00 0.00 0 +ATOM 160 O 1 1 -5.847 -1.368 1.760 0.00 0.00 0 +ATOM 161 H 1 1 -4.941 -1.734 1.468 0.00 0.00 0 +ATOM 162 H 1 1 -5.641 -0.398 1.528 0.00 0.00 0 +ATOM 163 O 1 1 -3.354 -2.441 5.266 0.00 0.00 0 +ATOM 164 H 1 1 -3.198 -3.372 5.053 0.00 0.00 0 +ATOM 165 H 1 1 -2.569 -1.979 4.969 0.00 0.00 0 +ATOM 166 O 1 1 -5.832 -1.483 4.448 0.00 0.00 0 +ATOM 167 H 1 1 -5.865 -1.663 3.426 0.00 0.00 0 +ATOM 168 H 1 1 -5.055 -1.916 4.679 0.00 0.00 0 +ATOM 169 O 1 1 -1.358 -6.683 1.780 0.00 0.00 0 +ATOM 170 H 1 1 -0.501 -6.151 1.970 0.00 0.00 0 +ATOM 171 H 1 1 -1.057 -7.560 1.958 0.00 0.00 0 +ATOM 172 O 1 1 0.993 -5.532 1.988 0.00 0.00 0 +ATOM 173 H 1 1 1.150 -5.359 2.965 0.00 0.00 0 +ATOM 174 H 1 1 1.788 -5.952 1.665 0.00 0.00 0 +ATOM 175 O 1 1 -1.310 -6.099 5.087 0.00 0.00 0 +ATOM 176 H 1 1 -2.238 -5.755 4.728 0.00 0.00 0 +ATOM 177 H 1 1 -1.544 -7.055 4.865 0.00 0.00 0 +ATOM 178 O 1 1 1.083 -5.324 4.544 0.00 0.00 0 +ATOM 179 H 1 1 0.147 -5.593 4.808 0.00 0.00 0 +ATOM 180 H 1 1 0.888 -4.373 4.871 0.00 0.00 0 +ATOM 181 O 1 1 0.943 -2.744 1.304 0.00 0.00 0 +ATOM 182 H 1 1 1.012 -2.713 0.381 0.00 0.00 0 +ATOM 183 H 1 1 0.743 -3.630 1.582 0.00 0.00 0 +ATOM 184 O 1 1 -1.267 -1.601 2.136 0.00 0.00 0 +ATOM 185 H 1 1 -0.427 -2.061 1.664 0.00 0.00 0 +ATOM 186 H 1 1 -1.271 -0.617 1.797 0.00 0.00 0 +ATOM 187 O 1 1 0.925 -2.746 5.160 0.00 0.00 0 +ATOM 188 H 1 1 0.113 -2.236 4.917 0.00 0.00 0 +ATOM 189 H 1 1 1.658 -2.173 4.813 0.00 0.00 0 +ATOM 190 O 1 1 -1.081 -1.177 4.601 0.00 0.00 0 +ATOM 191 H 1 1 -1.133 -1.373 3.657 0.00 0.00 0 +ATOM 192 H 1 1 -1.178 -0.160 4.716 0.00 0.00 0 +ATOM 193 O 1 1 3.305 -6.677 1.433 0.00 0.00 0 +ATOM 194 H 1 1 4.195 -6.416 1.698 0.00 0.00 0 +ATOM 195 H 1 1 3.397 -7.664 1.613 0.00 0.00 0 +ATOM 196 O 1 1 5.795 -5.525 1.917 0.00 0.00 0 +ATOM 197 H 1 1 6.004 -5.275 2.853 0.00 0.00 0 +ATOM 198 H 1 1 5.760 -4.626 1.598 0.00 0.00 0 +ATOM 199 O 1 1 3.482 -6.422 5.120 0.00 0.00 0 +ATOM 200 H 1 1 2.586 -6.111 4.687 0.00 0.00 0 +ATOM 201 H 1 1 3.409 -7.391 4.984 0.00 0.00 0 +ATOM 202 O 1 1 5.729 -4.948 4.578 0.00 0.00 0 +ATOM 203 H 1 1 4.879 -5.300 4.848 0.00 0.00 0 +ATOM 204 H 1 1 5.465 -4.042 4.704 0.00 0.00 0 +ATOM 205 O 1 1 5.625 -2.951 1.422 0.00 0.00 0 +ATOM 206 H 1 1 6.309 -2.324 1.402 0.00 0.00 0 +ATOM 207 H 1 1 5.022 -2.489 1.987 0.00 0.00 0 +ATOM 208 O 1 1 3.143 -1.247 2.081 0.00 0.00 0 +ATOM 209 H 1 1 2.340 -1.597 1.725 0.00 0.00 0 +ATOM 210 H 1 1 3.018 -1.340 3.031 0.00 0.00 0 +ATOM 211 O 1 1 5.310 -2.349 4.860 0.00 0.00 0 +ATOM 212 H 1 1 5.360 -2.479 5.938 0.00 0.00 0 +ATOM 213 H 1 1 6.241 -1.988 4.793 0.00 0.00 0 +ATOM 214 O 1 1 2.894 -1.182 4.650 0.00 0.00 0 +ATOM 215 H 1 1 3.801 -1.242 4.906 0.00 0.00 0 +ATOM 216 H 1 1 2.830 -0.232 4.825 0.00 0.00 0 +ATOM 217 O 1 1 -5.583 1.151 1.338 0.00 0.00 0 +ATOM 218 H 1 1 -5.683 1.448 0.396 0.00 0.00 0 +ATOM 219 H 1 1 -6.488 1.514 1.692 0.00 0.00 0 +ATOM 220 O 1 1 -3.318 2.390 1.989 0.00 0.00 0 +ATOM 221 H 1 1 -4.135 1.871 1.649 0.00 0.00 0 +ATOM 222 H 1 1 -2.557 1.825 1.706 0.00 0.00 0 +ATOM 223 O 1 1 -5.572 1.195 4.928 0.00 0.00 0 +ATOM 224 H 1 1 -5.812 0.237 4.706 0.00 0.00 0 +ATOM 225 H 1 1 -6.443 1.690 5.000 0.00 0.00 0 +ATOM 226 O 1 1 -3.645 2.828 4.493 0.00 0.00 0 +ATOM 227 H 1 1 -3.781 2.726 3.550 0.00 0.00 0 +ATOM 228 H 1 1 -4.511 2.273 4.790 0.00 0.00 0 +ATOM 229 O 1 1 -3.567 4.997 1.661 0.00 0.00 0 +ATOM 230 H 1 1 -3.471 5.218 0.665 0.00 0.00 0 +ATOM 231 H 1 1 -3.312 4.052 1.722 0.00 0.00 0 +ATOM 232 O 1 1 -5.843 6.243 1.999 0.00 0.00 0 +ATOM 233 H 1 1 -4.980 5.751 1.980 0.00 0.00 0 +ATOM 234 H 1 1 -5.765 6.223 2.994 0.00 0.00 0 +ATOM 235 O 1 1 -3.130 5.298 5.380 0.00 0.00 0 +ATOM 236 H 1 1 -3.086 5.289 6.366 0.00 0.00 0 +ATOM 237 H 1 1 -3.328 4.359 5.106 0.00 0.00 0 +ATOM 238 O 1 1 -5.343 6.536 4.598 0.00 0.00 0 +ATOM 239 H 1 1 -5.044 7.513 4.636 0.00 0.00 0 +ATOM 240 H 1 1 -4.531 6.086 5.013 0.00 0.00 0 +ATOM 241 O 1 1 -1.193 0.835 1.227 0.00 0.00 0 +ATOM 242 H 1 1 -1.057 0.926 0.253 0.00 0.00 0 +ATOM 243 H 1 1 -0.474 1.458 1.425 0.00 0.00 0 +ATOM 244 O 1 1 0.785 2.418 1.746 0.00 0.00 0 +ATOM 245 H 1 1 1.097 2.562 2.586 0.00 0.00 0 +ATOM 246 H 1 1 1.702 1.969 1.464 0.00 0.00 0 +ATOM 247 O 1 1 -1.337 1.599 4.864 0.00 0.00 0 +ATOM 248 H 1 1 -2.203 2.069 4.768 0.00 0.00 0 +ATOM 249 H 1 1 -0.665 2.201 4.504 0.00 0.00 0 +ATOM 250 O 1 1 1.100 2.879 4.303 0.00 0.00 0 +ATOM 251 H 1 1 1.196 3.774 4.742 0.00 0.00 0 +ATOM 252 H 1 1 1.743 2.310 4.753 0.00 0.00 0 +ATOM 253 O 1 1 0.974 4.929 1.121 0.00 0.00 0 +ATOM 254 H 1 1 0.774 3.996 1.313 0.00 0.00 0 +ATOM 255 H 1 1 0.244 5.422 1.481 0.00 0.00 0 +ATOM 256 O 1 1 -1.041 6.198 1.993 0.00 0.00 0 +ATOM 257 H 1 1 -1.955 5.877 2.030 0.00 0.00 0 +ATOM 258 H 1 1 -0.962 6.348 3.010 0.00 0.00 0 +ATOM 259 O 1 1 1.372 5.214 5.399 0.00 0.00 0 +ATOM 260 H 1 1 1.316 5.272 6.394 0.00 0.00 0 +ATOM 261 H 1 1 2.054 5.901 5.151 0.00 0.00 0 +ATOM 262 O 1 1 -0.987 6.600 4.509 0.00 0.00 0 +ATOM 263 H 1 1 -1.659 6.037 5.039 0.00 0.00 0 +ATOM 264 H 1 1 -0.126 6.250 4.939 0.00 0.00 0 +ATOM 265 O 1 1 3.328 1.245 1.419 0.00 0.00 0 +ATOM 266 H 1 1 3.326 1.085 0.444 0.00 0.00 0 +ATOM 267 H 1 1 3.411 0.202 1.602 0.00 0.00 0 +ATOM 268 O 1 1 5.777 2.340 2.061 0.00 0.00 0 +ATOM 269 H 1 1 4.858 1.986 1.817 0.00 0.00 0 +ATOM 270 H 1 1 5.670 3.273 1.768 0.00 0.00 0 +ATOM 271 O 1 1 3.467 1.305 5.117 0.00 0.00 0 +ATOM 272 H 1 1 3.444 1.640 6.000 0.00 0.00 0 +ATOM 273 H 1 1 4.279 1.759 4.794 0.00 0.00 0 +ATOM 274 O 1 1 5.809 2.895 4.721 0.00 0.00 0 +ATOM 275 H 1 1 5.936 2.736 3.788 0.00 0.00 0 +ATOM 276 H 1 1 5.398 3.780 4.790 0.00 0.00 0 +ATOM 277 O 1 1 5.645 4.955 1.201 0.00 0.00 0 +ATOM 278 H 1 1 5.750 5.119 0.246 0.00 0.00 0 +ATOM 279 H 1 1 6.471 5.464 1.541 0.00 0.00 0 +ATOM 280 O 1 1 3.355 6.415 1.721 0.00 0.00 0 +ATOM 281 H 1 1 2.518 5.944 1.365 0.00 0.00 0 +ATOM 282 H 1 1 4.102 5.794 1.439 0.00 0.00 0 +ATOM 283 O 1 1 5.590 5.602 4.888 0.00 0.00 0 +ATOM 284 H 1 1 5.475 5.634 5.845 0.00 0.00 0 +ATOM 285 H 1 1 6.576 5.942 4.896 0.00 0.00 0 +ATOM 286 O 1 1 3.322 6.719 4.324 0.00 0.00 0 +ATOM 287 H 1 1 3.237 6.623 3.377 0.00 0.00 0 +ATOM 288 H 1 1 4.234 6.163 4.563 0.00 0.00 0 +END +TITLE Step: 480 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.924 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.396 -6.597 -5.208 0.00 0.00 0 +ATOM 2 H 1 1 -4.596 -6.022 -5.133 0.00 0.00 0 +ATOM 3 H 1 1 -6.163 -6.164 -4.853 0.00 0.00 0 +ATOM 4 O 1 1 -3.172 -4.919 -4.683 0.00 0.00 0 +ATOM 5 H 1 1 -3.101 -4.942 -3.636 0.00 0.00 0 +ATOM 6 H 1 1 -3.320 -3.937 -4.641 0.00 0.00 0 +ATOM 7 O 1 1 -5.305 -6.145 -1.456 0.00 0.00 0 +ATOM 8 H 1 1 -6.258 -5.824 -1.789 0.00 0.00 0 +ATOM 9 H 1 1 -5.665 -6.418 -0.508 0.00 0.00 0 +ATOM 10 O 1 1 -2.926 -5.023 -2.066 0.00 0.00 0 +ATOM 11 H 1 1 -3.831 -5.254 -1.787 0.00 0.00 0 +ATOM 12 H 1 1 -2.986 -4.021 -1.885 0.00 0.00 0 +ATOM 13 O 1 1 -3.520 -2.269 -5.002 0.00 0.00 0 +ATOM 14 H 1 1 -2.709 -1.715 -4.945 0.00 0.00 0 +ATOM 15 H 1 1 -3.531 -2.475 -6.031 0.00 0.00 0 +ATOM 16 O 1 1 -5.975 -1.142 -4.700 0.00 0.00 0 +ATOM 17 H 1 1 -5.089 -1.635 -4.706 0.00 0.00 0 +ATOM 18 H 1 1 -6.027 -1.065 -3.779 0.00 0.00 0 +ATOM 19 O 1 1 -3.416 -2.395 -1.351 0.00 0.00 0 +ATOM 20 H 1 1 -2.523 -2.027 -1.655 0.00 0.00 0 +ATOM 21 H 1 1 -3.456 -2.176 -0.399 0.00 0.00 0 +ATOM 22 O 1 1 -5.674 -1.053 -2.155 0.00 0.00 0 +ATOM 23 H 1 1 -4.798 -1.500 -1.892 0.00 0.00 0 +ATOM 24 H 1 1 -6.333 -1.620 -1.719 0.00 0.00 0 +ATOM 25 O 1 1 -1.348 -6.678 -5.210 0.00 0.00 0 +ATOM 26 H 1 1 -2.160 -6.111 -5.010 0.00 0.00 0 +ATOM 27 H 1 1 -1.236 -6.327 -6.102 0.00 0.00 0 +ATOM 28 O 1 1 0.830 -5.165 -4.604 0.00 0.00 0 +ATOM 29 H 1 1 0.136 -5.856 -4.861 0.00 0.00 0 +ATOM 30 H 1 1 0.943 -5.320 -3.593 0.00 0.00 0 +ATOM 31 O 1 1 -1.134 -6.753 -0.962 0.00 0.00 0 +ATOM 32 H 1 1 -1.689 -6.162 -1.513 0.00 0.00 0 +ATOM 33 H 1 1 -1.418 -6.572 -0.103 0.00 0.00 0 +ATOM 34 O 1 1 1.116 -5.278 -1.972 0.00 0.00 0 +ATOM 35 H 1 1 0.395 -5.819 -1.665 0.00 0.00 0 +ATOM 36 H 1 1 1.906 -5.707 -1.710 0.00 0.00 0 +ATOM 37 O 1 1 1.053 -2.600 -5.174 0.00 0.00 0 +ATOM 38 H 1 1 1.004 -3.544 -5.082 0.00 0.00 0 +ATOM 39 H 1 1 0.979 -2.586 -6.173 0.00 0.00 0 +ATOM 40 O 1 1 -1.014 -1.148 -4.492 0.00 0.00 0 +ATOM 41 H 1 1 -0.286 -1.723 -4.834 0.00 0.00 0 +ATOM 42 H 1 1 -0.965 -1.356 -3.579 0.00 0.00 0 +ATOM 43 O 1 1 1.301 -2.601 -1.339 0.00 0.00 0 +ATOM 44 H 1 1 1.356 -3.496 -1.674 0.00 0.00 0 +ATOM 45 H 1 1 2.181 -2.277 -1.641 0.00 0.00 0 +ATOM 46 O 1 1 -1.072 -1.473 -1.843 0.00 0.00 0 +ATOM 47 H 1 1 -0.247 -1.981 -1.575 0.00 0.00 0 +ATOM 48 H 1 1 -0.917 -0.482 -1.658 0.00 0.00 0 +ATOM 49 O 1 1 3.442 -6.150 -5.200 0.00 0.00 0 +ATOM 50 H 1 1 2.491 -5.860 -4.969 0.00 0.00 0 +ATOM 51 H 1 1 3.391 -6.145 -6.236 0.00 0.00 0 +ATOM 52 O 1 1 5.850 -5.483 -4.608 0.00 0.00 0 +ATOM 53 H 1 1 4.792 -5.725 -4.825 0.00 0.00 0 +ATOM 54 H 1 1 5.888 -4.685 -5.114 0.00 0.00 0 +ATOM 55 O 1 1 3.529 -6.701 -1.142 0.00 0.00 0 +ATOM 56 H 1 1 3.514 -7.720 -1.452 0.00 0.00 0 +ATOM 57 H 1 1 3.274 -6.783 -0.172 0.00 0.00 0 +ATOM 58 O 1 1 5.717 -5.362 -1.889 0.00 0.00 0 +ATOM 59 H 1 1 5.709 -5.451 -2.865 0.00 0.00 0 +ATOM 60 H 1 1 4.886 -5.830 -1.645 0.00 0.00 0 +ATOM 61 O 1 1 5.590 -2.621 -5.479 0.00 0.00 0 +ATOM 62 H 1 1 6.327 -2.097 -5.090 0.00 0.00 0 +ATOM 63 H 1 1 4.870 -2.055 -5.118 0.00 0.00 0 +ATOM 64 O 1 1 3.570 -1.178 -4.450 0.00 0.00 0 +ATOM 65 H 1 1 2.811 -1.686 -4.669 0.00 0.00 0 +ATOM 66 H 1 1 3.581 -1.146 -3.429 0.00 0.00 0 +ATOM 67 O 1 1 6.081 -2.813 -1.279 0.00 0.00 0 +ATOM 68 H 1 1 5.847 -3.621 -1.736 0.00 0.00 0 +ATOM 69 H 1 1 6.068 -3.252 -0.404 0.00 0.00 0 +ATOM 70 O 1 1 3.638 -1.679 -1.777 0.00 0.00 0 +ATOM 71 H 1 1 4.471 -1.908 -1.398 0.00 0.00 0 +ATOM 72 H 1 1 3.632 -0.738 -1.438 0.00 0.00 0 +ATOM 73 O 1 1 -5.782 1.297 -5.291 0.00 0.00 0 +ATOM 74 H 1 1 -5.908 0.370 -5.049 0.00 0.00 0 +ATOM 75 H 1 1 -5.495 1.048 -6.230 0.00 0.00 0 +ATOM 76 O 1 1 -3.803 2.854 -4.184 0.00 0.00 0 +ATOM 77 H 1 1 -4.651 2.335 -4.435 0.00 0.00 0 +ATOM 78 H 1 1 -3.172 2.373 -4.783 0.00 0.00 0 +ATOM 79 O 1 1 -5.893 1.566 -1.354 0.00 0.00 0 +ATOM 80 H 1 1 -5.906 0.686 -1.753 0.00 0.00 0 +ATOM 81 H 1 1 -6.768 1.990 -1.539 0.00 0.00 0 +ATOM 82 O 1 1 -3.064 2.832 -1.732 0.00 0.00 0 +ATOM 83 H 1 1 -3.333 2.858 -2.723 0.00 0.00 0 +ATOM 84 H 1 1 -3.767 2.317 -1.312 0.00 0.00 0 +ATOM 85 O 1 1 -3.097 5.291 -4.796 0.00 0.00 0 +ATOM 86 H 1 1 -3.243 4.419 -4.419 0.00 0.00 0 +ATOM 87 H 1 1 -3.918 5.742 -4.758 0.00 0.00 0 +ATOM 88 O 1 1 -5.365 6.532 -4.673 0.00 0.00 0 +ATOM 89 H 1 1 -5.319 7.419 -4.870 0.00 0.00 0 +ATOM 90 H 1 1 -5.343 6.738 -3.722 0.00 0.00 0 +ATOM 91 O 1 1 -3.131 5.357 -0.805 0.00 0.00 0 +ATOM 92 H 1 1 -3.044 4.416 -1.144 0.00 0.00 0 +ATOM 93 H 1 1 -2.300 5.744 -1.129 0.00 0.00 0 +ATOM 94 O 1 1 -5.163 6.964 -2.047 0.00 0.00 0 +ATOM 95 H 1 1 -5.001 7.859 -1.787 0.00 0.00 0 +ATOM 96 H 1 1 -4.465 6.480 -1.568 0.00 0.00 0 +ATOM 97 O 1 1 -1.714 1.341 -5.385 0.00 0.00 0 +ATOM 98 H 1 1 -1.431 0.441 -5.251 0.00 0.00 0 +ATOM 99 H 1 1 -1.526 1.447 -6.291 0.00 0.00 0 +ATOM 100 O 1 1 1.159 2.330 -4.640 0.00 0.00 0 +ATOM 101 H 1 1 0.218 2.088 -4.858 0.00 0.00 0 +ATOM 102 H 1 1 1.086 3.271 -4.793 0.00 0.00 0 +ATOM 103 O 1 1 -0.709 1.016 -1.324 0.00 0.00 0 +ATOM 104 H 1 1 -1.321 1.679 -1.693 0.00 0.00 0 +ATOM 105 H 1 1 0.158 1.456 -1.575 0.00 0.00 0 +ATOM 106 O 1 1 1.453 2.319 -2.137 0.00 0.00 0 +ATOM 107 H 1 1 1.413 2.034 -3.102 0.00 0.00 0 +ATOM 108 H 1 1 1.450 3.291 -2.089 0.00 0.00 0 +ATOM 109 O 1 1 1.107 5.040 -4.862 0.00 0.00 0 +ATOM 110 H 1 1 0.315 5.582 -4.526 0.00 0.00 0 +ATOM 111 H 1 1 1.893 5.682 -4.727 0.00 0.00 0 +ATOM 112 O 1 1 -0.869 6.554 -4.317 0.00 0.00 0 +ATOM 113 H 1 1 -1.125 7.450 -4.782 0.00 0.00 0 +ATOM 114 H 1 1 -1.715 6.070 -4.484 0.00 0.00 0 +ATOM 115 O 1 1 1.367 4.968 -1.419 0.00 0.00 0 +ATOM 116 H 1 1 0.543 5.472 -1.529 0.00 0.00 0 +ATOM 117 H 1 1 1.244 4.842 -0.432 0.00 0.00 0 +ATOM 118 O 1 1 -0.890 6.297 -1.752 0.00 0.00 0 +ATOM 119 H 1 1 -1.010 7.267 -1.581 0.00 0.00 0 +ATOM 120 H 1 1 -0.814 6.406 -2.694 0.00 0.00 0 +ATOM 121 O 1 1 3.516 1.514 -5.105 0.00 0.00 0 +ATOM 122 H 1 1 3.407 0.565 -5.049 0.00 0.00 0 +ATOM 123 H 1 1 2.533 1.922 -4.937 0.00 0.00 0 +ATOM 124 O 1 1 5.631 3.043 -4.488 0.00 0.00 0 +ATOM 125 H 1 1 6.389 2.493 -4.792 0.00 0.00 0 +ATOM 126 H 1 1 4.970 2.397 -4.803 0.00 0.00 0 +ATOM 127 O 1 1 3.547 0.854 -1.103 0.00 0.00 0 +ATOM 128 H 1 1 2.792 1.359 -1.382 0.00 0.00 0 +ATOM 129 H 1 1 4.248 1.456 -1.384 0.00 0.00 0 +ATOM 130 O 1 1 5.270 3.009 -1.883 0.00 0.00 0 +ATOM 131 H 1 1 5.325 3.092 -2.843 0.00 0.00 0 +ATOM 132 H 1 1 5.613 3.909 -1.606 0.00 0.00 0 +ATOM 133 O 1 1 5.604 5.506 -5.298 0.00 0.00 0 +ATOM 134 H 1 1 6.573 5.782 -5.350 0.00 0.00 0 +ATOM 135 H 1 1 5.641 4.587 -4.972 0.00 0.00 0 +ATOM 136 O 1 1 3.209 6.569 -4.854 0.00 0.00 0 +ATOM 137 H 1 1 3.283 7.540 -4.984 0.00 0.00 0 +ATOM 138 H 1 1 4.146 6.196 -5.075 0.00 0.00 0 +ATOM 139 O 1 1 5.934 5.485 -1.467 0.00 0.00 0 +ATOM 140 H 1 1 6.620 6.165 -1.597 0.00 0.00 0 +ATOM 141 H 1 1 5.135 6.068 -1.723 0.00 0.00 0 +ATOM 142 O 1 1 3.433 6.514 -1.966 0.00 0.00 0 +ATOM 143 H 1 1 2.725 5.894 -1.652 0.00 0.00 0 +ATOM 144 H 1 1 3.412 6.421 -2.940 0.00 0.00 0 +ATOM 145 O 1 1 -5.735 -6.890 0.938 0.00 0.00 0 +ATOM 146 H 1 1 -6.481 -6.369 1.364 0.00 0.00 0 +ATOM 147 H 1 1 -5.926 -7.720 1.305 0.00 0.00 0 +ATOM 148 O 1 1 -3.536 -5.319 1.634 0.00 0.00 0 +ATOM 149 H 1 1 -4.039 -5.993 1.188 0.00 0.00 0 +ATOM 150 H 1 1 -2.737 -5.891 1.625 0.00 0.00 0 +ATOM 151 O 1 1 -5.643 -6.342 4.860 0.00 0.00 0 +ATOM 152 H 1 1 -5.739 -6.430 5.849 0.00 0.00 0 +ATOM 153 H 1 1 -6.505 -5.904 4.861 0.00 0.00 0 +ATOM 154 O 1 1 -3.612 -5.035 4.323 0.00 0.00 0 +ATOM 155 H 1 1 -3.643 -5.129 3.326 0.00 0.00 0 +ATOM 156 H 1 1 -4.438 -5.553 4.513 0.00 0.00 0 +ATOM 157 O 1 1 -3.658 -2.591 1.409 0.00 0.00 0 +ATOM 158 H 1 1 -3.910 -3.576 1.468 0.00 0.00 0 +ATOM 159 H 1 1 -2.749 -2.356 1.816 0.00 0.00 0 +ATOM 160 O 1 1 -5.852 -1.373 1.786 0.00 0.00 0 +ATOM 161 H 1 1 -5.005 -1.735 1.535 0.00 0.00 0 +ATOM 162 H 1 1 -5.640 -0.406 1.519 0.00 0.00 0 +ATOM 163 O 1 1 -3.360 -2.454 5.293 0.00 0.00 0 +ATOM 164 H 1 1 -3.237 -3.418 5.032 0.00 0.00 0 +ATOM 165 H 1 1 -2.577 -1.984 5.053 0.00 0.00 0 +ATOM 166 O 1 1 -5.838 -1.496 4.450 0.00 0.00 0 +ATOM 167 H 1 1 -5.894 -1.698 3.507 0.00 0.00 0 +ATOM 168 H 1 1 -4.995 -1.905 4.611 0.00 0.00 0 +ATOM 169 O 1 1 -1.364 -6.683 1.768 0.00 0.00 0 +ATOM 170 H 1 1 -0.533 -6.156 1.943 0.00 0.00 0 +ATOM 171 H 1 1 -1.105 -7.610 1.913 0.00 0.00 0 +ATOM 172 O 1 1 0.998 -5.513 2.009 0.00 0.00 0 +ATOM 173 H 1 1 1.174 -5.428 3.004 0.00 0.00 0 +ATOM 174 H 1 1 1.843 -5.920 1.653 0.00 0.00 0 +ATOM 175 O 1 1 -1.311 -6.099 5.098 0.00 0.00 0 +ATOM 176 H 1 1 -2.196 -5.856 4.774 0.00 0.00 0 +ATOM 177 H 1 1 -1.499 -7.023 4.912 0.00 0.00 0 +ATOM 178 O 1 1 1.091 -5.314 4.552 0.00 0.00 0 +ATOM 179 H 1 1 0.126 -5.600 4.790 0.00 0.00 0 +ATOM 180 H 1 1 0.896 -4.397 4.839 0.00 0.00 0 +ATOM 181 O 1 1 0.924 -2.717 1.314 0.00 0.00 0 +ATOM 182 H 1 1 1.071 -2.730 0.303 0.00 0.00 0 +ATOM 183 H 1 1 0.848 -3.765 1.565 0.00 0.00 0 +ATOM 184 O 1 1 -1.263 -1.589 2.155 0.00 0.00 0 +ATOM 185 H 1 1 -0.506 -2.049 1.675 0.00 0.00 0 +ATOM 186 H 1 1 -1.285 -0.633 1.822 0.00 0.00 0 +ATOM 187 O 1 1 0.913 -2.741 5.182 0.00 0.00 0 +ATOM 188 H 1 1 0.112 -2.257 4.979 0.00 0.00 0 +ATOM 189 H 1 1 1.733 -2.217 4.829 0.00 0.00 0 +ATOM 190 O 1 1 -1.063 -1.167 4.618 0.00 0.00 0 +ATOM 191 H 1 1 -1.116 -1.318 3.682 0.00 0.00 0 +ATOM 192 H 1 1 -1.203 -0.142 4.720 0.00 0.00 0 +ATOM 193 O 1 1 3.312 -6.679 1.429 0.00 0.00 0 +ATOM 194 H 1 1 4.265 -6.414 1.731 0.00 0.00 0 +ATOM 195 H 1 1 3.446 -7.706 1.632 0.00 0.00 0 +ATOM 196 O 1 1 5.789 -5.536 1.929 0.00 0.00 0 +ATOM 197 H 1 1 6.018 -5.274 2.834 0.00 0.00 0 +ATOM 198 H 1 1 5.760 -4.574 1.647 0.00 0.00 0 +ATOM 199 O 1 1 3.483 -6.429 5.140 0.00 0.00 0 +ATOM 200 H 1 1 2.601 -6.142 4.754 0.00 0.00 0 +ATOM 201 H 1 1 3.420 -7.403 5.046 0.00 0.00 0 +ATOM 202 O 1 1 5.743 -4.947 4.594 0.00 0.00 0 +ATOM 203 H 1 1 4.840 -5.289 4.856 0.00 0.00 0 +ATOM 204 H 1 1 5.520 -4.017 4.784 0.00 0.00 0 +ATOM 205 O 1 1 5.619 -2.959 1.416 0.00 0.00 0 +ATOM 206 H 1 1 6.292 -2.315 1.461 0.00 0.00 0 +ATOM 207 H 1 1 4.952 -2.442 1.906 0.00 0.00 0 +ATOM 208 O 1 1 3.136 -1.245 2.096 0.00 0.00 0 +ATOM 209 H 1 1 2.305 -1.620 1.698 0.00 0.00 0 +ATOM 210 H 1 1 2.941 -1.343 3.036 0.00 0.00 0 +ATOM 211 O 1 1 5.317 -2.362 4.886 0.00 0.00 0 +ATOM 212 H 1 1 5.371 -2.495 5.950 0.00 0.00 0 +ATOM 213 H 1 1 6.251 -2.032 4.795 0.00 0.00 0 +ATOM 214 O 1 1 2.881 -1.193 4.662 0.00 0.00 0 +ATOM 215 H 1 1 3.821 -1.255 4.917 0.00 0.00 0 +ATOM 216 H 1 1 2.829 -0.222 4.784 0.00 0.00 0 +ATOM 217 O 1 1 -5.581 1.159 1.340 0.00 0.00 0 +ATOM 218 H 1 1 -5.680 1.400 0.419 0.00 0.00 0 +ATOM 219 H 1 1 -6.494 1.492 1.724 0.00 0.00 0 +ATOM 220 O 1 1 -3.322 2.386 2.007 0.00 0.00 0 +ATOM 221 H 1 1 -4.104 1.867 1.645 0.00 0.00 0 +ATOM 222 H 1 1 -2.582 1.823 1.717 0.00 0.00 0 +ATOM 223 O 1 1 -5.569 1.181 4.970 0.00 0.00 0 +ATOM 224 H 1 1 -5.802 0.265 4.705 0.00 0.00 0 +ATOM 225 H 1 1 -6.431 1.704 5.012 0.00 0.00 0 +ATOM 226 O 1 1 -3.639 2.831 4.517 0.00 0.00 0 +ATOM 227 H 1 1 -3.706 2.724 3.526 0.00 0.00 0 +ATOM 228 H 1 1 -4.507 2.323 4.755 0.00 0.00 0 +ATOM 229 O 1 1 -3.566 5.009 1.669 0.00 0.00 0 +ATOM 230 H 1 1 -3.431 5.195 0.710 0.00 0.00 0 +ATOM 231 H 1 1 -3.369 4.057 1.722 0.00 0.00 0 +ATOM 232 O 1 1 -5.840 6.249 2.017 0.00 0.00 0 +ATOM 233 H 1 1 -4.938 5.817 1.905 0.00 0.00 0 +ATOM 234 H 1 1 -5.694 6.155 3.041 0.00 0.00 0 +ATOM 235 O 1 1 -3.134 5.306 5.417 0.00 0.00 0 +ATOM 236 H 1 1 -3.030 5.237 6.370 0.00 0.00 0 +ATOM 237 H 1 1 -3.391 4.418 5.090 0.00 0.00 0 +ATOM 238 O 1 1 -5.352 6.534 4.625 0.00 0.00 0 +ATOM 239 H 1 1 -4.943 7.487 4.670 0.00 0.00 0 +ATOM 240 H 1 1 -4.507 6.145 5.045 0.00 0.00 0 +ATOM 241 O 1 1 -1.187 0.826 1.206 0.00 0.00 0 +ATOM 242 H 1 1 -1.039 0.944 0.217 0.00 0.00 0 +ATOM 243 H 1 1 -0.407 1.522 1.572 0.00 0.00 0 +ATOM 244 O 1 1 0.784 2.419 1.756 0.00 0.00 0 +ATOM 245 H 1 1 1.123 2.558 2.687 0.00 0.00 0 +ATOM 246 H 1 1 1.639 1.952 1.543 0.00 0.00 0 +ATOM 247 O 1 1 -1.359 1.576 4.900 0.00 0.00 0 +ATOM 248 H 1 1 -2.174 2.091 4.754 0.00 0.00 0 +ATOM 249 H 1 1 -0.732 2.185 4.533 0.00 0.00 0 +ATOM 250 O 1 1 1.094 2.873 4.322 0.00 0.00 0 +ATOM 251 H 1 1 1.217 3.750 4.759 0.00 0.00 0 +ATOM 252 H 1 1 1.761 2.360 4.758 0.00 0.00 0 +ATOM 253 O 1 1 0.965 4.933 1.124 0.00 0.00 0 +ATOM 254 H 1 1 0.839 3.992 1.413 0.00 0.00 0 +ATOM 255 H 1 1 0.113 5.424 1.471 0.00 0.00 0 +ATOM 256 O 1 1 -1.033 6.214 2.004 0.00 0.00 0 +ATOM 257 H 1 1 -1.953 5.867 2.024 0.00 0.00 0 +ATOM 258 H 1 1 -0.930 6.344 2.937 0.00 0.00 0 +ATOM 259 O 1 1 1.362 5.207 5.437 0.00 0.00 0 +ATOM 260 H 1 1 1.345 5.220 6.380 0.00 0.00 0 +ATOM 261 H 1 1 1.994 5.817 5.095 0.00 0.00 0 +ATOM 262 O 1 1 -0.978 6.611 4.533 0.00 0.00 0 +ATOM 263 H 1 1 -1.671 6.091 4.957 0.00 0.00 0 +ATOM 264 H 1 1 -0.151 6.172 4.858 0.00 0.00 0 +ATOM 265 O 1 1 3.348 1.250 1.421 0.00 0.00 0 +ATOM 266 H 1 1 3.380 1.106 0.451 0.00 0.00 0 +ATOM 267 H 1 1 3.411 0.274 1.622 0.00 0.00 0 +ATOM 268 O 1 1 5.773 2.343 2.070 0.00 0.00 0 +ATOM 269 H 1 1 4.930 2.017 1.764 0.00 0.00 0 +ATOM 270 H 1 1 5.609 3.253 1.717 0.00 0.00 0 +ATOM 271 O 1 1 3.468 1.319 5.140 0.00 0.00 0 +ATOM 272 H 1 1 3.483 1.660 6.044 0.00 0.00 0 +ATOM 273 H 1 1 4.250 1.755 4.851 0.00 0.00 0 +ATOM 274 O 1 1 5.812 2.901 4.752 0.00 0.00 0 +ATOM 275 H 1 1 5.875 2.740 3.754 0.00 0.00 0 +ATOM 276 H 1 1 5.450 3.789 4.800 0.00 0.00 0 +ATOM 277 O 1 1 5.645 4.938 1.202 0.00 0.00 0 +ATOM 278 H 1 1 5.738 5.088 0.225 0.00 0.00 0 +ATOM 279 H 1 1 6.460 5.390 1.615 0.00 0.00 0 +ATOM 280 O 1 1 3.373 6.396 1.722 0.00 0.00 0 +ATOM 281 H 1 1 2.490 5.919 1.404 0.00 0.00 0 +ATOM 282 H 1 1 4.104 5.818 1.576 0.00 0.00 0 +ATOM 283 O 1 1 5.591 5.619 4.922 0.00 0.00 0 +ATOM 284 H 1 1 5.492 5.695 5.881 0.00 0.00 0 +ATOM 285 H 1 1 6.546 5.947 4.913 0.00 0.00 0 +ATOM 286 O 1 1 3.327 6.727 4.339 0.00 0.00 0 +ATOM 287 H 1 1 3.216 6.571 3.267 0.00 0.00 0 +ATOM 288 H 1 1 4.223 6.168 4.512 0.00 0.00 0 +END +TITLE Step: 490 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 12.979 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.381 -6.615 -5.247 0.00 0.00 0 +ATOM 2 H 1 1 -4.618 -6.055 -5.149 0.00 0.00 0 +ATOM 3 H 1 1 -6.208 -6.098 -4.920 0.00 0.00 0 +ATOM 4 O 1 1 -3.181 -4.935 -4.696 0.00 0.00 0 +ATOM 5 H 1 1 -3.083 -4.946 -3.727 0.00 0.00 0 +ATOM 6 H 1 1 -3.243 -3.932 -4.696 0.00 0.00 0 +ATOM 7 O 1 1 -5.293 -6.160 -1.456 0.00 0.00 0 +ATOM 8 H 1 1 -6.234 -5.776 -1.780 0.00 0.00 0 +ATOM 9 H 1 1 -5.594 -6.419 -0.537 0.00 0.00 0 +ATOM 10 O 1 1 -2.922 -5.009 -2.086 0.00 0.00 0 +ATOM 11 H 1 1 -3.809 -5.261 -1.731 0.00 0.00 0 +ATOM 12 H 1 1 -2.996 -4.051 -1.842 0.00 0.00 0 +ATOM 13 O 1 1 -3.541 -2.276 -5.019 0.00 0.00 0 +ATOM 14 H 1 1 -2.686 -1.756 -4.964 0.00 0.00 0 +ATOM 15 H 1 1 -3.551 -2.448 -5.982 0.00 0.00 0 +ATOM 16 O 1 1 -5.970 -1.142 -4.711 0.00 0.00 0 +ATOM 17 H 1 1 -5.129 -1.621 -4.740 0.00 0.00 0 +ATOM 18 H 1 1 -6.034 -1.050 -3.701 0.00 0.00 0 +ATOM 19 O 1 1 -3.429 -2.379 -1.372 0.00 0.00 0 +ATOM 20 H 1 1 -2.556 -1.966 -1.631 0.00 0.00 0 +ATOM 21 H 1 1 -3.429 -2.210 -0.431 0.00 0.00 0 +ATOM 22 O 1 1 -5.668 -1.048 -2.162 0.00 0.00 0 +ATOM 23 H 1 1 -4.816 -1.541 -1.866 0.00 0.00 0 +ATOM 24 H 1 1 -6.279 -1.582 -1.690 0.00 0.00 0 +ATOM 25 O 1 1 -1.361 -6.680 -5.239 0.00 0.00 0 +ATOM 26 H 1 1 -2.101 -6.089 -4.988 0.00 0.00 0 +ATOM 27 H 1 1 -1.221 -6.276 -6.128 0.00 0.00 0 +ATOM 28 O 1 1 0.838 -5.184 -4.621 0.00 0.00 0 +ATOM 29 H 1 1 0.100 -5.809 -4.838 0.00 0.00 0 +ATOM 30 H 1 1 0.895 -5.342 -3.613 0.00 0.00 0 +ATOM 31 O 1 1 -1.136 -6.760 -0.972 0.00 0.00 0 +ATOM 32 H 1 1 -1.658 -6.151 -1.485 0.00 0.00 0 +ATOM 33 H 1 1 -1.416 -6.582 -0.057 0.00 0.00 0 +ATOM 34 O 1 1 1.125 -5.285 -1.978 0.00 0.00 0 +ATOM 35 H 1 1 0.416 -5.846 -1.674 0.00 0.00 0 +ATOM 36 H 1 1 1.916 -5.675 -1.656 0.00 0.00 0 +ATOM 37 O 1 1 1.034 -2.584 -5.197 0.00 0.00 0 +ATOM 38 H 1 1 0.992 -3.592 -5.124 0.00 0.00 0 +ATOM 39 H 1 1 0.948 -2.529 -6.186 0.00 0.00 0 +ATOM 40 O 1 1 -1.024 -1.144 -4.516 0.00 0.00 0 +ATOM 41 H 1 1 -0.283 -1.698 -4.793 0.00 0.00 0 +ATOM 42 H 1 1 -0.885 -1.387 -3.546 0.00 0.00 0 +ATOM 43 O 1 1 1.297 -2.607 -1.336 0.00 0.00 0 +ATOM 44 H 1 1 1.365 -3.490 -1.724 0.00 0.00 0 +ATOM 45 H 1 1 2.195 -2.231 -1.634 0.00 0.00 0 +ATOM 46 O 1 1 -1.093 -1.490 -1.839 0.00 0.00 0 +ATOM 47 H 1 1 -0.236 -2.026 -1.553 0.00 0.00 0 +ATOM 48 H 1 1 -0.908 -0.500 -1.667 0.00 0.00 0 +ATOM 49 O 1 1 3.439 -6.136 -5.226 0.00 0.00 0 +ATOM 50 H 1 1 2.518 -5.863 -5.002 0.00 0.00 0 +ATOM 51 H 1 1 3.427 -6.224 -6.276 0.00 0.00 0 +ATOM 52 O 1 1 5.848 -5.483 -4.639 0.00 0.00 0 +ATOM 53 H 1 1 4.853 -5.764 -4.880 0.00 0.00 0 +ATOM 54 H 1 1 5.869 -4.667 -5.109 0.00 0.00 0 +ATOM 55 O 1 1 3.521 -6.718 -1.133 0.00 0.00 0 +ATOM 56 H 1 1 3.490 -7.683 -1.447 0.00 0.00 0 +ATOM 57 H 1 1 3.311 -6.807 -0.151 0.00 0.00 0 +ATOM 58 O 1 1 5.720 -5.358 -1.897 0.00 0.00 0 +ATOM 59 H 1 1 5.633 -5.440 -2.888 0.00 0.00 0 +ATOM 60 H 1 1 4.895 -5.807 -1.618 0.00 0.00 0 +ATOM 61 O 1 1 5.587 -2.603 -5.517 0.00 0.00 0 +ATOM 62 H 1 1 6.298 -2.098 -5.191 0.00 0.00 0 +ATOM 63 H 1 1 4.914 -2.042 -5.166 0.00 0.00 0 +ATOM 64 O 1 1 3.564 -1.175 -4.483 0.00 0.00 0 +ATOM 65 H 1 1 2.768 -1.634 -4.651 0.00 0.00 0 +ATOM 66 H 1 1 3.608 -1.238 -3.541 0.00 0.00 0 +ATOM 67 O 1 1 6.079 -2.805 -1.282 0.00 0.00 0 +ATOM 68 H 1 1 5.819 -3.654 -1.689 0.00 0.00 0 +ATOM 69 H 1 1 6.022 -3.207 -0.398 0.00 0.00 0 +ATOM 70 O 1 1 3.665 -1.692 -1.774 0.00 0.00 0 +ATOM 71 H 1 1 4.485 -1.964 -1.469 0.00 0.00 0 +ATOM 72 H 1 1 3.693 -0.789 -1.491 0.00 0.00 0 +ATOM 73 O 1 1 -5.772 1.318 -5.307 0.00 0.00 0 +ATOM 74 H 1 1 -5.892 0.416 -5.078 0.00 0.00 0 +ATOM 75 H 1 1 -5.516 1.027 -6.243 0.00 0.00 0 +ATOM 76 O 1 1 -3.804 2.839 -4.200 0.00 0.00 0 +ATOM 77 H 1 1 -4.607 2.385 -4.453 0.00 0.00 0 +ATOM 78 H 1 1 -3.199 2.323 -4.748 0.00 0.00 0 +ATOM 79 O 1 1 -5.904 1.571 -1.352 0.00 0.00 0 +ATOM 80 H 1 1 -5.944 0.688 -1.803 0.00 0.00 0 +ATOM 81 H 1 1 -6.743 1.983 -1.521 0.00 0.00 0 +ATOM 82 O 1 1 -3.055 2.840 -1.741 0.00 0.00 0 +ATOM 83 H 1 1 -3.366 2.847 -2.653 0.00 0.00 0 +ATOM 84 H 1 1 -3.755 2.346 -1.323 0.00 0.00 0 +ATOM 85 O 1 1 -3.093 5.288 -4.838 0.00 0.00 0 +ATOM 86 H 1 1 -3.233 4.390 -4.367 0.00 0.00 0 +ATOM 87 H 1 1 -3.926 5.837 -4.754 0.00 0.00 0 +ATOM 88 O 1 1 -5.375 6.514 -4.687 0.00 0.00 0 +ATOM 89 H 1 1 -5.320 7.498 -5.010 0.00 0.00 0 +ATOM 90 H 1 1 -5.388 6.757 -3.706 0.00 0.00 0 +ATOM 91 O 1 1 -3.120 5.365 -0.790 0.00 0.00 0 +ATOM 92 H 1 1 -3.048 4.422 -1.182 0.00 0.00 0 +ATOM 93 H 1 1 -2.258 5.811 -1.189 0.00 0.00 0 +ATOM 94 O 1 1 -5.159 6.956 -2.065 0.00 0.00 0 +ATOM 95 H 1 1 -4.992 7.912 -1.852 0.00 0.00 0 +ATOM 96 H 1 1 -4.538 6.466 -1.611 0.00 0.00 0 +ATOM 97 O 1 1 -1.705 1.348 -5.407 0.00 0.00 0 +ATOM 98 H 1 1 -1.467 0.361 -5.253 0.00 0.00 0 +ATOM 99 H 1 1 -1.540 1.430 -6.420 0.00 0.00 0 +ATOM 100 O 1 1 1.155 2.322 -4.668 0.00 0.00 0 +ATOM 101 H 1 1 0.209 2.118 -4.822 0.00 0.00 0 +ATOM 102 H 1 1 1.027 3.321 -4.802 0.00 0.00 0 +ATOM 103 O 1 1 -0.708 1.025 -1.322 0.00 0.00 0 +ATOM 104 H 1 1 -1.329 1.617 -1.686 0.00 0.00 0 +ATOM 105 H 1 1 0.175 1.422 -1.657 0.00 0.00 0 +ATOM 106 O 1 1 1.438 2.321 -2.130 0.00 0.00 0 +ATOM 107 H 1 1 1.378 2.091 -3.075 0.00 0.00 0 +ATOM 108 H 1 1 1.484 3.325 -2.049 0.00 0.00 0 +ATOM 109 O 1 1 1.121 5.056 -4.904 0.00 0.00 0 +ATOM 110 H 1 1 0.371 5.585 -4.663 0.00 0.00 0 +ATOM 111 H 1 1 1.850 5.677 -4.807 0.00 0.00 0 +ATOM 112 O 1 1 -0.865 6.565 -4.330 0.00 0.00 0 +ATOM 113 H 1 1 -1.083 7.418 -4.728 0.00 0.00 0 +ATOM 114 H 1 1 -1.656 6.019 -4.521 0.00 0.00 0 +ATOM 115 O 1 1 1.366 4.962 -1.409 0.00 0.00 0 +ATOM 116 H 1 1 0.509 5.483 -1.505 0.00 0.00 0 +ATOM 117 H 1 1 1.208 4.842 -0.376 0.00 0.00 0 +ATOM 118 O 1 1 -0.878 6.287 -1.740 0.00 0.00 0 +ATOM 119 H 1 1 -1.064 7.332 -1.556 0.00 0.00 0 +ATOM 120 H 1 1 -0.803 6.356 -2.713 0.00 0.00 0 +ATOM 121 O 1 1 3.514 1.524 -5.139 0.00 0.00 0 +ATOM 122 H 1 1 3.336 0.556 -5.064 0.00 0.00 0 +ATOM 123 H 1 1 2.535 1.869 -4.971 0.00 0.00 0 +ATOM 124 O 1 1 5.637 3.044 -4.520 0.00 0.00 0 +ATOM 125 H 1 1 6.379 2.412 -4.744 0.00 0.00 0 +ATOM 126 H 1 1 4.907 2.425 -4.766 0.00 0.00 0 +ATOM 127 O 1 1 3.544 0.853 -1.100 0.00 0.00 0 +ATOM 128 H 1 1 2.738 1.350 -1.375 0.00 0.00 0 +ATOM 129 H 1 1 4.295 1.520 -1.394 0.00 0.00 0 +ATOM 130 O 1 1 5.255 3.008 -1.893 0.00 0.00 0 +ATOM 131 H 1 1 5.360 3.054 -2.859 0.00 0.00 0 +ATOM 132 H 1 1 5.642 3.892 -1.632 0.00 0.00 0 +ATOM 133 O 1 1 5.598 5.505 -5.332 0.00 0.00 0 +ATOM 134 H 1 1 6.552 5.801 -5.290 0.00 0.00 0 +ATOM 135 H 1 1 5.632 4.589 -4.977 0.00 0.00 0 +ATOM 136 O 1 1 3.204 6.579 -4.879 0.00 0.00 0 +ATOM 137 H 1 1 3.290 7.492 -5.081 0.00 0.00 0 +ATOM 138 H 1 1 4.073 6.249 -5.041 0.00 0.00 0 +ATOM 139 O 1 1 5.928 5.457 -1.497 0.00 0.00 0 +ATOM 140 H 1 1 6.611 6.168 -1.557 0.00 0.00 0 +ATOM 141 H 1 1 5.164 6.020 -1.733 0.00 0.00 0 +ATOM 142 O 1 1 3.451 6.515 -1.957 0.00 0.00 0 +ATOM 143 H 1 1 2.711 5.925 -1.627 0.00 0.00 0 +ATOM 144 H 1 1 3.340 6.391 -2.939 0.00 0.00 0 +ATOM 145 O 1 1 -5.752 -6.895 0.953 0.00 0.00 0 +ATOM 146 H 1 1 -6.463 -6.401 1.384 0.00 0.00 0 +ATOM 147 H 1 1 -5.906 -7.785 1.318 0.00 0.00 0 +ATOM 148 O 1 1 -3.513 -5.292 1.645 0.00 0.00 0 +ATOM 149 H 1 1 -4.079 -5.957 1.216 0.00 0.00 0 +ATOM 150 H 1 1 -2.703 -5.887 1.598 0.00 0.00 0 +ATOM 151 O 1 1 -5.630 -6.340 4.879 0.00 0.00 0 +ATOM 152 H 1 1 -5.734 -6.367 5.899 0.00 0.00 0 +ATOM 153 H 1 1 -6.552 -5.835 4.810 0.00 0.00 0 +ATOM 154 O 1 1 -3.611 -5.025 4.338 0.00 0.00 0 +ATOM 155 H 1 1 -3.606 -5.140 3.357 0.00 0.00 0 +ATOM 156 H 1 1 -4.409 -5.531 4.490 0.00 0.00 0 +ATOM 157 O 1 1 -3.666 -2.594 1.397 0.00 0.00 0 +ATOM 158 H 1 1 -3.770 -3.623 1.523 0.00 0.00 0 +ATOM 159 H 1 1 -2.844 -2.366 1.890 0.00 0.00 0 +ATOM 160 O 1 1 -5.863 -1.375 1.810 0.00 0.00 0 +ATOM 161 H 1 1 -4.998 -1.791 1.600 0.00 0.00 0 +ATOM 162 H 1 1 -5.662 -0.460 1.547 0.00 0.00 0 +ATOM 163 O 1 1 -3.368 -2.473 5.319 0.00 0.00 0 +ATOM 164 H 1 1 -3.276 -3.412 4.999 0.00 0.00 0 +ATOM 165 H 1 1 -2.503 -1.974 5.095 0.00 0.00 0 +ATOM 166 O 1 1 -5.848 -1.509 4.453 0.00 0.00 0 +ATOM 167 H 1 1 -5.924 -1.716 3.536 0.00 0.00 0 +ATOM 168 H 1 1 -4.878 -1.922 4.586 0.00 0.00 0 +ATOM 169 O 1 1 -1.372 -6.679 1.756 0.00 0.00 0 +ATOM 170 H 1 1 -0.546 -6.196 1.908 0.00 0.00 0 +ATOM 171 H 1 1 -1.135 -7.647 1.856 0.00 0.00 0 +ATOM 172 O 1 1 1.003 -5.491 2.025 0.00 0.00 0 +ATOM 173 H 1 1 1.202 -5.508 3.005 0.00 0.00 0 +ATOM 174 H 1 1 1.894 -5.894 1.679 0.00 0.00 0 +ATOM 175 O 1 1 -1.311 -6.101 5.108 0.00 0.00 0 +ATOM 176 H 1 1 -2.169 -5.879 4.820 0.00 0.00 0 +ATOM 177 H 1 1 -1.407 -7.015 4.952 0.00 0.00 0 +ATOM 178 O 1 1 1.094 -5.308 4.561 0.00 0.00 0 +ATOM 179 H 1 1 0.159 -5.617 4.756 0.00 0.00 0 +ATOM 180 H 1 1 0.940 -4.386 4.810 0.00 0.00 0 +ATOM 181 O 1 1 0.906 -2.699 1.321 0.00 0.00 0 +ATOM 182 H 1 1 1.139 -2.755 0.277 0.00 0.00 0 +ATOM 183 H 1 1 0.972 -3.739 1.508 0.00 0.00 0 +ATOM 184 O 1 1 -1.258 -1.579 2.172 0.00 0.00 0 +ATOM 185 H 1 1 -0.571 -2.004 1.706 0.00 0.00 0 +ATOM 186 H 1 1 -1.277 -0.678 1.816 0.00 0.00 0 +ATOM 187 O 1 1 0.905 -2.743 5.206 0.00 0.00 0 +ATOM 188 H 1 1 0.081 -2.194 5.005 0.00 0.00 0 +ATOM 189 H 1 1 1.747 -2.239 4.868 0.00 0.00 0 +ATOM 190 O 1 1 -1.046 -1.150 4.641 0.00 0.00 0 +ATOM 191 H 1 1 -1.110 -1.255 3.587 0.00 0.00 0 +ATOM 192 H 1 1 -1.217 -0.214 4.698 0.00 0.00 0 +ATOM 193 O 1 1 3.324 -6.688 1.427 0.00 0.00 0 +ATOM 194 H 1 1 4.255 -6.393 1.721 0.00 0.00 0 +ATOM 195 H 1 1 3.452 -7.666 1.626 0.00 0.00 0 +ATOM 196 O 1 1 5.784 -5.546 1.943 0.00 0.00 0 +ATOM 197 H 1 1 6.000 -5.292 2.852 0.00 0.00 0 +ATOM 198 H 1 1 5.731 -4.548 1.696 0.00 0.00 0 +ATOM 199 O 1 1 3.481 -6.434 5.161 0.00 0.00 0 +ATOM 200 H 1 1 2.635 -6.172 4.833 0.00 0.00 0 +ATOM 201 H 1 1 3.432 -7.425 5.057 0.00 0.00 0 +ATOM 202 O 1 1 5.754 -4.945 4.612 0.00 0.00 0 +ATOM 203 H 1 1 4.842 -5.322 4.832 0.00 0.00 0 +ATOM 204 H 1 1 5.585 -3.957 4.838 0.00 0.00 0 +ATOM 205 O 1 1 5.607 -2.971 1.413 0.00 0.00 0 +ATOM 206 H 1 1 6.380 -2.222 1.536 0.00 0.00 0 +ATOM 207 H 1 1 4.880 -2.421 1.803 0.00 0.00 0 +ATOM 208 O 1 1 3.131 -1.244 2.105 0.00 0.00 0 +ATOM 209 H 1 1 2.298 -1.667 1.711 0.00 0.00 0 +ATOM 210 H 1 1 2.863 -1.347 3.078 0.00 0.00 0 +ATOM 211 O 1 1 5.327 -2.377 4.919 0.00 0.00 0 +ATOM 212 H 1 1 5.389 -2.496 5.862 0.00 0.00 0 +ATOM 213 H 1 1 6.258 -2.067 4.776 0.00 0.00 0 +ATOM 214 O 1 1 2.867 -1.204 4.675 0.00 0.00 0 +ATOM 215 H 1 1 3.842 -1.317 4.909 0.00 0.00 0 +ATOM 216 H 1 1 2.841 -0.204 4.761 0.00 0.00 0 +ATOM 217 O 1 1 -5.582 1.168 1.346 0.00 0.00 0 +ATOM 218 H 1 1 -5.701 1.352 0.390 0.00 0.00 0 +ATOM 219 H 1 1 -6.439 1.473 1.715 0.00 0.00 0 +ATOM 220 O 1 1 -3.327 2.383 2.021 0.00 0.00 0 +ATOM 221 H 1 1 -4.065 1.872 1.665 0.00 0.00 0 +ATOM 222 H 1 1 -2.594 1.804 1.726 0.00 0.00 0 +ATOM 223 O 1 1 -5.573 1.170 5.013 0.00 0.00 0 +ATOM 224 H 1 1 -5.801 0.290 4.692 0.00 0.00 0 +ATOM 225 H 1 1 -6.384 1.676 5.007 0.00 0.00 0 +ATOM 226 O 1 1 -3.637 2.833 4.545 0.00 0.00 0 +ATOM 227 H 1 1 -3.607 2.720 3.508 0.00 0.00 0 +ATOM 228 H 1 1 -4.440 2.373 4.688 0.00 0.00 0 +ATOM 229 O 1 1 -3.568 5.023 1.681 0.00 0.00 0 +ATOM 230 H 1 1 -3.387 5.159 0.721 0.00 0.00 0 +ATOM 231 H 1 1 -3.446 4.042 1.725 0.00 0.00 0 +ATOM 232 O 1 1 -5.830 6.255 2.044 0.00 0.00 0 +ATOM 233 H 1 1 -4.917 5.890 1.795 0.00 0.00 0 +ATOM 234 H 1 1 -5.668 6.144 3.015 0.00 0.00 0 +ATOM 235 O 1 1 -3.137 5.318 5.452 0.00 0.00 0 +ATOM 236 H 1 1 -2.989 5.164 6.412 0.00 0.00 0 +ATOM 237 H 1 1 -3.449 4.443 5.098 0.00 0.00 0 +ATOM 238 O 1 1 -5.351 6.536 4.653 0.00 0.00 0 +ATOM 239 H 1 1 -4.955 7.369 4.686 0.00 0.00 0 +ATOM 240 H 1 1 -4.542 6.184 5.042 0.00 0.00 0 +ATOM 241 O 1 1 -1.176 0.825 1.188 0.00 0.00 0 +ATOM 242 H 1 1 -1.012 0.955 0.198 0.00 0.00 0 +ATOM 243 H 1 1 -0.428 1.499 1.645 0.00 0.00 0 +ATOM 244 O 1 1 0.787 2.417 1.768 0.00 0.00 0 +ATOM 245 H 1 1 1.098 2.573 2.816 0.00 0.00 0 +ATOM 246 H 1 1 1.553 1.944 1.606 0.00 0.00 0 +ATOM 247 O 1 1 -1.380 1.551 4.934 0.00 0.00 0 +ATOM 248 H 1 1 -2.180 2.120 4.737 0.00 0.00 0 +ATOM 249 H 1 1 -0.751 2.182 4.542 0.00 0.00 0 +ATOM 250 O 1 1 1.086 2.867 4.336 0.00 0.00 0 +ATOM 251 H 1 1 1.232 3.740 4.775 0.00 0.00 0 +ATOM 252 H 1 1 1.799 2.375 4.773 0.00 0.00 0 +ATOM 253 O 1 1 0.956 4.941 1.128 0.00 0.00 0 +ATOM 254 H 1 1 0.876 3.997 1.502 0.00 0.00 0 +ATOM 255 H 1 1 0.019 5.408 1.432 0.00 0.00 0 +ATOM 256 O 1 1 -1.028 6.229 2.009 0.00 0.00 0 +ATOM 257 H 1 1 -1.939 5.859 1.999 0.00 0.00 0 +ATOM 258 H 1 1 -0.892 6.369 2.957 0.00 0.00 0 +ATOM 259 O 1 1 1.346 5.196 5.468 0.00 0.00 0 +ATOM 260 H 1 1 1.402 5.184 6.465 0.00 0.00 0 +ATOM 261 H 1 1 2.014 5.792 5.048 0.00 0.00 0 +ATOM 262 O 1 1 -0.963 6.624 4.558 0.00 0.00 0 +ATOM 263 H 1 1 -1.714 6.129 4.883 0.00 0.00 0 +ATOM 264 H 1 1 -0.222 6.095 4.778 0.00 0.00 0 +ATOM 265 O 1 1 3.365 1.254 1.424 0.00 0.00 0 +ATOM 266 H 1 1 3.453 1.130 0.440 0.00 0.00 0 +ATOM 267 H 1 1 3.388 0.350 1.687 0.00 0.00 0 +ATOM 268 O 1 1 5.768 2.350 2.077 0.00 0.00 0 +ATOM 269 H 1 1 4.946 1.999 1.714 0.00 0.00 0 +ATOM 270 H 1 1 5.575 3.233 1.676 0.00 0.00 0 +ATOM 271 O 1 1 3.466 1.337 5.161 0.00 0.00 0 +ATOM 272 H 1 1 3.536 1.655 6.128 0.00 0.00 0 +ATOM 273 H 1 1 4.271 1.775 4.886 0.00 0.00 0 +ATOM 274 O 1 1 5.815 2.901 4.776 0.00 0.00 0 +ATOM 275 H 1 1 5.827 2.768 3.767 0.00 0.00 0 +ATOM 276 H 1 1 5.534 3.823 4.804 0.00 0.00 0 +ATOM 277 O 1 1 5.643 4.919 1.204 0.00 0.00 0 +ATOM 278 H 1 1 5.749 5.075 0.240 0.00 0.00 0 +ATOM 279 H 1 1 6.431 5.325 1.635 0.00 0.00 0 +ATOM 280 O 1 1 3.380 6.380 1.724 0.00 0.00 0 +ATOM 281 H 1 1 2.567 5.914 1.469 0.00 0.00 0 +ATOM 282 H 1 1 4.149 5.771 1.679 0.00 0.00 0 +ATOM 283 O 1 1 5.593 5.635 4.956 0.00 0.00 0 +ATOM 284 H 1 1 5.503 5.745 5.942 0.00 0.00 0 +ATOM 285 H 1 1 6.482 5.952 4.884 0.00 0.00 0 +ATOM 286 O 1 1 3.335 6.725 4.345 0.00 0.00 0 +ATOM 287 H 1 1 3.245 6.543 3.292 0.00 0.00 0 +ATOM 288 H 1 1 4.151 6.244 4.434 0.00 0.00 0 +END +TITLE Step: 500 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.031 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.371 -6.634 -5.284 0.00 0.00 0 +ATOM 2 H 1 1 -4.617 -6.030 -5.126 0.00 0.00 0 +ATOM 3 H 1 1 -6.200 -6.062 -4.995 0.00 0.00 0 +ATOM 4 O 1 1 -3.192 -4.948 -4.707 0.00 0.00 0 +ATOM 5 H 1 1 -3.065 -4.985 -3.770 0.00 0.00 0 +ATOM 6 H 1 1 -3.173 -3.959 -4.771 0.00 0.00 0 +ATOM 7 O 1 1 -5.287 -6.165 -1.461 0.00 0.00 0 +ATOM 8 H 1 1 -6.121 -5.782 -1.717 0.00 0.00 0 +ATOM 9 H 1 1 -5.498 -6.411 -0.571 0.00 0.00 0 +ATOM 10 O 1 1 -2.919 -4.991 -2.105 0.00 0.00 0 +ATOM 11 H 1 1 -3.785 -5.297 -1.693 0.00 0.00 0 +ATOM 12 H 1 1 -3.002 -4.093 -1.793 0.00 0.00 0 +ATOM 13 O 1 1 -3.557 -2.283 -5.035 0.00 0.00 0 +ATOM 14 H 1 1 -2.705 -1.813 -4.974 0.00 0.00 0 +ATOM 15 H 1 1 -3.573 -2.398 -5.975 0.00 0.00 0 +ATOM 16 O 1 1 -5.967 -1.145 -4.720 0.00 0.00 0 +ATOM 17 H 1 1 -5.116 -1.606 -4.781 0.00 0.00 0 +ATOM 18 H 1 1 -5.998 -1.047 -3.638 0.00 0.00 0 +ATOM 19 O 1 1 -3.445 -2.362 -1.393 0.00 0.00 0 +ATOM 20 H 1 1 -2.574 -1.908 -1.595 0.00 0.00 0 +ATOM 21 H 1 1 -3.391 -2.254 -0.422 0.00 0.00 0 +ATOM 22 O 1 1 -5.655 -1.040 -2.169 0.00 0.00 0 +ATOM 23 H 1 1 -4.888 -1.555 -1.880 0.00 0.00 0 +ATOM 24 H 1 1 -6.296 -1.621 -1.639 0.00 0.00 0 +ATOM 25 O 1 1 -1.371 -6.679 -5.267 0.00 0.00 0 +ATOM 26 H 1 1 -2.072 -6.060 -4.968 0.00 0.00 0 +ATOM 27 H 1 1 -1.220 -6.251 -6.159 0.00 0.00 0 +ATOM 28 O 1 1 0.849 -5.207 -4.634 0.00 0.00 0 +ATOM 29 H 1 1 0.080 -5.729 -4.792 0.00 0.00 0 +ATOM 30 H 1 1 0.848 -5.322 -3.687 0.00 0.00 0 +ATOM 31 O 1 1 -1.135 -6.769 -0.983 0.00 0.00 0 +ATOM 32 H 1 1 -1.676 -6.095 -1.454 0.00 0.00 0 +ATOM 33 H 1 1 -1.401 -6.595 -0.011 0.00 0.00 0 +ATOM 34 O 1 1 1.131 -5.287 -1.989 0.00 0.00 0 +ATOM 35 H 1 1 0.425 -5.900 -1.634 0.00 0.00 0 +ATOM 36 H 1 1 1.981 -5.701 -1.571 0.00 0.00 0 +ATOM 37 O 1 1 1.014 -2.569 -5.218 0.00 0.00 0 +ATOM 38 H 1 1 0.985 -3.598 -5.163 0.00 0.00 0 +ATOM 39 H 1 1 0.948 -2.498 -6.204 0.00 0.00 0 +ATOM 40 O 1 1 -1.037 -1.140 -4.536 0.00 0.00 0 +ATOM 41 H 1 1 -0.233 -1.680 -4.789 0.00 0.00 0 +ATOM 42 H 1 1 -0.852 -1.384 -3.556 0.00 0.00 0 +ATOM 43 O 1 1 1.292 -2.611 -1.331 0.00 0.00 0 +ATOM 44 H 1 1 1.357 -3.502 -1.786 0.00 0.00 0 +ATOM 45 H 1 1 2.202 -2.202 -1.596 0.00 0.00 0 +ATOM 46 O 1 1 -1.110 -1.508 -1.835 0.00 0.00 0 +ATOM 47 H 1 1 -0.284 -1.980 -1.551 0.00 0.00 0 +ATOM 48 H 1 1 -0.893 -0.572 -1.653 0.00 0.00 0 +ATOM 49 O 1 1 3.436 -6.124 -5.256 0.00 0.00 0 +ATOM 50 H 1 1 2.562 -5.851 -5.052 0.00 0.00 0 +ATOM 51 H 1 1 3.451 -6.269 -6.226 0.00 0.00 0 +ATOM 52 O 1 1 5.843 -5.485 -4.666 0.00 0.00 0 +ATOM 53 H 1 1 4.963 -5.786 -4.911 0.00 0.00 0 +ATOM 54 H 1 1 5.833 -4.587 -5.116 0.00 0.00 0 +ATOM 55 O 1 1 3.513 -6.735 -1.127 0.00 0.00 0 +ATOM 56 H 1 1 3.458 -7.634 -1.425 0.00 0.00 0 +ATOM 57 H 1 1 3.372 -6.817 -0.162 0.00 0.00 0 +ATOM 58 O 1 1 5.722 -5.356 -1.906 0.00 0.00 0 +ATOM 59 H 1 1 5.565 -5.435 -2.878 0.00 0.00 0 +ATOM 60 H 1 1 4.891 -5.812 -1.585 0.00 0.00 0 +ATOM 61 O 1 1 5.580 -2.595 -5.559 0.00 0.00 0 +ATOM 62 H 1 1 6.369 -2.032 -5.266 0.00 0.00 0 +ATOM 63 H 1 1 4.881 -1.996 -5.176 0.00 0.00 0 +ATOM 64 O 1 1 3.561 -1.169 -4.518 0.00 0.00 0 +ATOM 65 H 1 1 2.650 -1.634 -4.662 0.00 0.00 0 +ATOM 66 H 1 1 3.636 -1.357 -3.591 0.00 0.00 0 +ATOM 67 O 1 1 6.077 -2.798 -1.286 0.00 0.00 0 +ATOM 68 H 1 1 5.821 -3.703 -1.660 0.00 0.00 0 +ATOM 69 H 1 1 5.979 -3.118 -0.369 0.00 0.00 0 +ATOM 70 O 1 1 3.682 -1.708 -1.779 0.00 0.00 0 +ATOM 71 H 1 1 4.629 -2.066 -1.488 0.00 0.00 0 +ATOM 72 H 1 1 3.734 -0.761 -1.520 0.00 0.00 0 +ATOM 73 O 1 1 -5.761 1.342 -5.328 0.00 0.00 0 +ATOM 74 H 1 1 -5.899 0.352 -5.049 0.00 0.00 0 +ATOM 75 H 1 1 -5.570 1.073 -6.221 0.00 0.00 0 +ATOM 76 O 1 1 -3.806 2.827 -4.213 0.00 0.00 0 +ATOM 77 H 1 1 -4.607 2.406 -4.500 0.00 0.00 0 +ATOM 78 H 1 1 -3.208 2.251 -4.720 0.00 0.00 0 +ATOM 79 O 1 1 -5.913 1.572 -1.347 0.00 0.00 0 +ATOM 80 H 1 1 -5.967 0.722 -1.845 0.00 0.00 0 +ATOM 81 H 1 1 -6.749 1.990 -1.525 0.00 0.00 0 +ATOM 82 O 1 1 -3.043 2.849 -1.744 0.00 0.00 0 +ATOM 83 H 1 1 -3.417 2.831 -2.639 0.00 0.00 0 +ATOM 84 H 1 1 -3.763 2.360 -1.355 0.00 0.00 0 +ATOM 85 O 1 1 -3.085 5.285 -4.878 0.00 0.00 0 +ATOM 86 H 1 1 -3.275 4.421 -4.356 0.00 0.00 0 +ATOM 87 H 1 1 -3.963 5.878 -4.744 0.00 0.00 0 +ATOM 88 O 1 1 -5.385 6.505 -4.697 0.00 0.00 0 +ATOM 89 H 1 1 -5.350 7.533 -5.135 0.00 0.00 0 +ATOM 90 H 1 1 -5.431 6.741 -3.714 0.00 0.00 0 +ATOM 91 O 1 1 -3.106 5.372 -0.777 0.00 0.00 0 +ATOM 92 H 1 1 -3.045 4.485 -1.204 0.00 0.00 0 +ATOM 93 H 1 1 -2.269 5.803 -1.211 0.00 0.00 0 +ATOM 94 O 1 1 -5.162 6.951 -2.089 0.00 0.00 0 +ATOM 95 H 1 1 -4.995 7.942 -1.901 0.00 0.00 0 +ATOM 96 H 1 1 -4.510 6.399 -1.574 0.00 0.00 0 +ATOM 97 O 1 1 -1.693 1.354 -5.431 0.00 0.00 0 +ATOM 98 H 1 1 -1.514 0.356 -5.239 0.00 0.00 0 +ATOM 99 H 1 1 -1.572 1.395 -6.484 0.00 0.00 0 +ATOM 100 O 1 1 1.146 2.317 -4.697 0.00 0.00 0 +ATOM 101 H 1 1 0.217 2.126 -4.786 0.00 0.00 0 +ATOM 102 H 1 1 1.016 3.338 -4.797 0.00 0.00 0 +ATOM 103 O 1 1 -0.702 1.031 -1.319 0.00 0.00 0 +ATOM 104 H 1 1 -1.390 1.621 -1.711 0.00 0.00 0 +ATOM 105 H 1 1 0.124 1.408 -1.709 0.00 0.00 0 +ATOM 106 O 1 1 1.425 2.320 -2.117 0.00 0.00 0 +ATOM 107 H 1 1 1.362 2.213 -3.084 0.00 0.00 0 +ATOM 108 H 1 1 1.517 3.322 -2.024 0.00 0.00 0 +ATOM 109 O 1 1 1.134 5.064 -4.949 0.00 0.00 0 +ATOM 110 H 1 1 0.379 5.653 -4.771 0.00 0.00 0 +ATOM 111 H 1 1 1.854 5.720 -4.872 0.00 0.00 0 +ATOM 112 O 1 1 -0.857 6.574 -4.342 0.00 0.00 0 +ATOM 113 H 1 1 -1.060 7.441 -4.698 0.00 0.00 0 +ATOM 114 H 1 1 -1.645 5.988 -4.584 0.00 0.00 0 +ATOM 115 O 1 1 1.363 4.958 -1.397 0.00 0.00 0 +ATOM 116 H 1 1 0.494 5.471 -1.493 0.00 0.00 0 +ATOM 117 H 1 1 1.205 4.863 -0.392 0.00 0.00 0 +ATOM 118 O 1 1 -0.873 6.285 -1.725 0.00 0.00 0 +ATOM 119 H 1 1 -1.063 7.279 -1.524 0.00 0.00 0 +ATOM 120 H 1 1 -0.790 6.319 -2.760 0.00 0.00 0 +ATOM 121 O 1 1 3.508 1.535 -5.173 0.00 0.00 0 +ATOM 122 H 1 1 3.307 0.563 -5.055 0.00 0.00 0 +ATOM 123 H 1 1 2.591 1.793 -5.000 0.00 0.00 0 +ATOM 124 O 1 1 5.645 3.038 -4.550 0.00 0.00 0 +ATOM 125 H 1 1 6.351 2.367 -4.694 0.00 0.00 0 +ATOM 126 H 1 1 4.835 2.466 -4.745 0.00 0.00 0 +ATOM 127 O 1 1 3.543 0.855 -1.096 0.00 0.00 0 +ATOM 128 H 1 1 2.694 1.361 -1.392 0.00 0.00 0 +ATOM 129 H 1 1 4.236 1.551 -1.384 0.00 0.00 0 +ATOM 130 O 1 1 5.243 3.000 -1.899 0.00 0.00 0 +ATOM 131 H 1 1 5.395 3.046 -2.894 0.00 0.00 0 +ATOM 132 H 1 1 5.645 3.881 -1.691 0.00 0.00 0 +ATOM 133 O 1 1 5.594 5.512 -5.365 0.00 0.00 0 +ATOM 134 H 1 1 6.505 5.784 -5.183 0.00 0.00 0 +ATOM 135 H 1 1 5.640 4.569 -4.980 0.00 0.00 0 +ATOM 136 O 1 1 3.193 6.588 -4.902 0.00 0.00 0 +ATOM 137 H 1 1 3.321 7.502 -5.177 0.00 0.00 0 +ATOM 138 H 1 1 4.093 6.258 -5.034 0.00 0.00 0 +ATOM 139 O 1 1 5.926 5.435 -1.523 0.00 0.00 0 +ATOM 140 H 1 1 6.606 6.129 -1.528 0.00 0.00 0 +ATOM 141 H 1 1 5.162 5.946 -1.746 0.00 0.00 0 +ATOM 142 O 1 1 3.467 6.512 -1.953 0.00 0.00 0 +ATOM 143 H 1 1 2.714 5.949 -1.641 0.00 0.00 0 +ATOM 144 H 1 1 3.260 6.374 -2.875 0.00 0.00 0 +ATOM 145 O 1 1 -5.763 -6.901 0.964 0.00 0.00 0 +ATOM 146 H 1 1 -6.492 -6.418 1.412 0.00 0.00 0 +ATOM 147 H 1 1 -5.887 -7.872 1.351 0.00 0.00 0 +ATOM 148 O 1 1 -3.488 -5.269 1.655 0.00 0.00 0 +ATOM 149 H 1 1 -4.159 -5.898 1.253 0.00 0.00 0 +ATOM 150 H 1 1 -2.654 -5.853 1.605 0.00 0.00 0 +ATOM 151 O 1 1 -5.625 -6.336 4.908 0.00 0.00 0 +ATOM 152 H 1 1 -5.689 -6.334 5.857 0.00 0.00 0 +ATOM 153 H 1 1 -6.540 -5.795 4.723 0.00 0.00 0 +ATOM 154 O 1 1 -3.599 -5.010 4.347 0.00 0.00 0 +ATOM 155 H 1 1 -3.558 -5.137 3.401 0.00 0.00 0 +ATOM 156 H 1 1 -4.457 -5.558 4.492 0.00 0.00 0 +ATOM 157 O 1 1 -3.672 -2.600 1.386 0.00 0.00 0 +ATOM 158 H 1 1 -3.583 -3.594 1.563 0.00 0.00 0 +ATOM 159 H 1 1 -2.938 -2.382 1.948 0.00 0.00 0 +ATOM 160 O 1 1 -5.881 -1.380 1.833 0.00 0.00 0 +ATOM 161 H 1 1 -4.956 -1.866 1.650 0.00 0.00 0 +ATOM 162 H 1 1 -5.675 -0.475 1.589 0.00 0.00 0 +ATOM 163 O 1 1 -3.375 -2.490 5.342 0.00 0.00 0 +ATOM 164 H 1 1 -3.294 -3.377 4.954 0.00 0.00 0 +ATOM 165 H 1 1 -2.481 -2.021 5.137 0.00 0.00 0 +ATOM 166 O 1 1 -5.852 -1.524 4.460 0.00 0.00 0 +ATOM 167 H 1 1 -5.955 -1.713 3.479 0.00 0.00 0 +ATOM 168 H 1 1 -4.881 -1.872 4.597 0.00 0.00 0 +ATOM 169 O 1 1 -1.382 -6.676 1.743 0.00 0.00 0 +ATOM 170 H 1 1 -0.500 -6.242 1.886 0.00 0.00 0 +ATOM 171 H 1 1 -1.153 -7.633 1.782 0.00 0.00 0 +ATOM 172 O 1 1 1.015 -5.471 2.035 0.00 0.00 0 +ATOM 173 H 1 1 1.215 -5.577 3.001 0.00 0.00 0 +ATOM 174 H 1 1 1.881 -5.852 1.743 0.00 0.00 0 +ATOM 175 O 1 1 -1.306 -6.101 5.122 0.00 0.00 0 +ATOM 176 H 1 1 -2.229 -5.822 4.833 0.00 0.00 0 +ATOM 177 H 1 1 -1.292 -7.088 4.967 0.00 0.00 0 +ATOM 178 O 1 1 1.098 -5.307 4.568 0.00 0.00 0 +ATOM 179 H 1 1 0.197 -5.631 4.738 0.00 0.00 0 +ATOM 180 H 1 1 0.995 -4.327 4.796 0.00 0.00 0 +ATOM 181 O 1 1 0.891 -2.693 1.318 0.00 0.00 0 +ATOM 182 H 1 1 1.168 -2.743 0.357 0.00 0.00 0 +ATOM 183 H 1 1 1.069 -3.593 1.458 0.00 0.00 0 +ATOM 184 O 1 1 -1.262 -1.570 2.192 0.00 0.00 0 +ATOM 185 H 1 1 -0.515 -1.995 1.687 0.00 0.00 0 +ATOM 186 H 1 1 -1.253 -0.693 1.744 0.00 0.00 0 +ATOM 187 O 1 1 0.897 -2.748 5.231 0.00 0.00 0 +ATOM 188 H 1 1 0.095 -2.104 5.015 0.00 0.00 0 +ATOM 189 H 1 1 1.690 -2.238 4.929 0.00 0.00 0 +ATOM 190 O 1 1 -1.032 -1.137 4.659 0.00 0.00 0 +ATOM 191 H 1 1 -1.095 -1.202 3.568 0.00 0.00 0 +ATOM 192 H 1 1 -1.231 -0.219 4.696 0.00 0.00 0 +ATOM 193 O 1 1 3.341 -6.701 1.425 0.00 0.00 0 +ATOM 194 H 1 1 4.187 -6.359 1.684 0.00 0.00 0 +ATOM 195 H 1 1 3.432 -7.616 1.606 0.00 0.00 0 +ATOM 196 O 1 1 5.781 -5.552 1.958 0.00 0.00 0 +ATOM 197 H 1 1 5.972 -5.335 2.899 0.00 0.00 0 +ATOM 198 H 1 1 5.681 -4.578 1.729 0.00 0.00 0 +ATOM 199 O 1 1 3.482 -6.442 5.186 0.00 0.00 0 +ATOM 200 H 1 1 2.605 -6.165 4.872 0.00 0.00 0 +ATOM 201 H 1 1 3.438 -7.421 5.020 0.00 0.00 0 +ATOM 202 O 1 1 5.762 -4.941 4.633 0.00 0.00 0 +ATOM 203 H 1 1 4.899 -5.355 4.788 0.00 0.00 0 +ATOM 204 H 1 1 5.639 -3.960 4.845 0.00 0.00 0 +ATOM 205 O 1 1 5.599 -2.975 1.414 0.00 0.00 0 +ATOM 206 H 1 1 6.401 -2.225 1.600 0.00 0.00 0 +ATOM 207 H 1 1 4.831 -2.436 1.676 0.00 0.00 0 +ATOM 208 O 1 1 3.125 -1.247 2.116 0.00 0.00 0 +ATOM 209 H 1 1 2.349 -1.699 1.768 0.00 0.00 0 +ATOM 210 H 1 1 2.829 -1.331 3.080 0.00 0.00 0 +ATOM 211 O 1 1 5.336 -2.392 4.946 0.00 0.00 0 +ATOM 212 H 1 1 5.423 -2.496 5.876 0.00 0.00 0 +ATOM 213 H 1 1 6.268 -2.072 4.764 0.00 0.00 0 +ATOM 214 O 1 1 2.854 -1.212 4.686 0.00 0.00 0 +ATOM 215 H 1 1 3.802 -1.408 4.864 0.00 0.00 0 +ATOM 216 H 1 1 2.885 -0.217 4.757 0.00 0.00 0 +ATOM 217 O 1 1 -5.581 1.176 1.351 0.00 0.00 0 +ATOM 218 H 1 1 -5.730 1.310 0.360 0.00 0.00 0 +ATOM 219 H 1 1 -6.402 1.494 1.700 0.00 0.00 0 +ATOM 220 O 1 1 -3.328 2.379 2.034 0.00 0.00 0 +ATOM 221 H 1 1 -4.083 1.859 1.694 0.00 0.00 0 +ATOM 222 H 1 1 -2.601 1.784 1.727 0.00 0.00 0 +ATOM 223 O 1 1 -5.575 1.161 5.054 0.00 0.00 0 +ATOM 224 H 1 1 -5.805 0.281 4.675 0.00 0.00 0 +ATOM 225 H 1 1 -6.383 1.657 5.000 0.00 0.00 0 +ATOM 226 O 1 1 -3.629 2.842 4.562 0.00 0.00 0 +ATOM 227 H 1 1 -3.512 2.719 3.572 0.00 0.00 0 +ATOM 228 H 1 1 -4.455 2.335 4.648 0.00 0.00 0 +ATOM 229 O 1 1 -3.569 5.033 1.692 0.00 0.00 0 +ATOM 230 H 1 1 -3.345 5.123 0.695 0.00 0.00 0 +ATOM 231 H 1 1 -3.541 4.030 1.737 0.00 0.00 0 +ATOM 232 O 1 1 -5.817 6.258 2.074 0.00 0.00 0 +ATOM 233 H 1 1 -4.932 5.963 1.705 0.00 0.00 0 +ATOM 234 H 1 1 -5.648 6.176 2.985 0.00 0.00 0 +ATOM 235 O 1 1 -3.140 5.330 5.486 0.00 0.00 0 +ATOM 236 H 1 1 -2.981 5.082 6.453 0.00 0.00 0 +ATOM 237 H 1 1 -3.488 4.451 5.140 0.00 0.00 0 +ATOM 238 O 1 1 -5.355 6.533 4.682 0.00 0.00 0 +ATOM 239 H 1 1 -5.000 7.392 4.695 0.00 0.00 0 +ATOM 240 H 1 1 -4.559 6.158 5.049 0.00 0.00 0 +ATOM 241 O 1 1 -1.161 0.831 1.176 0.00 0.00 0 +ATOM 242 H 1 1 -0.972 0.975 0.207 0.00 0.00 0 +ATOM 243 H 1 1 -0.519 1.394 1.610 0.00 0.00 0 +ATOM 244 O 1 1 0.789 2.422 1.794 0.00 0.00 0 +ATOM 245 H 1 1 0.989 2.577 2.819 0.00 0.00 0 +ATOM 246 H 1 1 1.584 1.866 1.616 0.00 0.00 0 +ATOM 247 O 1 1 -1.400 1.529 4.969 0.00 0.00 0 +ATOM 248 H 1 1 -2.201 2.111 4.752 0.00 0.00 0 +ATOM 249 H 1 1 -0.741 2.150 4.567 0.00 0.00 0 +ATOM 250 O 1 1 1.080 2.861 4.346 0.00 0.00 0 +ATOM 251 H 1 1 1.224 3.738 4.791 0.00 0.00 0 +ATOM 252 H 1 1 1.827 2.380 4.776 0.00 0.00 0 +ATOM 253 O 1 1 0.944 4.947 1.136 0.00 0.00 0 +ATOM 254 H 1 1 0.894 4.039 1.541 0.00 0.00 0 +ATOM 255 H 1 1 0.027 5.361 1.364 0.00 0.00 0 +ATOM 256 O 1 1 -1.028 6.244 2.010 0.00 0.00 0 +ATOM 257 H 1 1 -1.926 5.865 1.982 0.00 0.00 0 +ATOM 258 H 1 1 -0.874 6.416 3.022 0.00 0.00 0 +ATOM 259 O 1 1 1.329 5.183 5.493 0.00 0.00 0 +ATOM 260 H 1 1 1.462 5.173 6.531 0.00 0.00 0 +ATOM 261 H 1 1 2.050 5.774 5.063 0.00 0.00 0 +ATOM 262 O 1 1 -0.947 6.639 4.579 0.00 0.00 0 +ATOM 263 H 1 1 -1.797 6.135 4.841 0.00 0.00 0 +ATOM 264 H 1 1 -0.251 5.967 4.750 0.00 0.00 0 +ATOM 265 O 1 1 3.383 1.265 1.425 0.00 0.00 0 +ATOM 266 H 1 1 3.518 1.120 0.444 0.00 0.00 0 +ATOM 267 H 1 1 3.355 0.335 1.778 0.00 0.00 0 +ATOM 268 O 1 1 5.763 2.359 2.083 0.00 0.00 0 +ATOM 269 H 1 1 4.933 1.951 1.687 0.00 0.00 0 +ATOM 270 H 1 1 5.593 3.221 1.651 0.00 0.00 0 +ATOM 271 O 1 1 3.463 1.359 5.188 0.00 0.00 0 +ATOM 272 H 1 1 3.590 1.593 6.162 0.00 0.00 0 +ATOM 273 H 1 1 4.330 1.794 4.902 0.00 0.00 0 +ATOM 274 O 1 1 5.815 2.900 4.792 0.00 0.00 0 +ATOM 275 H 1 1 5.795 2.798 3.834 0.00 0.00 0 +ATOM 276 H 1 1 5.641 3.878 4.822 0.00 0.00 0 +ATOM 277 O 1 1 5.638 4.899 1.202 0.00 0.00 0 +ATOM 278 H 1 1 5.792 5.075 0.264 0.00 0.00 0 +ATOM 279 H 1 1 6.422 5.299 1.610 0.00 0.00 0 +ATOM 280 O 1 1 3.386 6.367 1.734 0.00 0.00 0 +ATOM 281 H 1 1 2.634 5.866 1.500 0.00 0.00 0 +ATOM 282 H 1 1 4.177 5.698 1.737 0.00 0.00 0 +ATOM 283 O 1 1 5.589 5.649 4.991 0.00 0.00 0 +ATOM 284 H 1 1 5.519 5.775 5.981 0.00 0.00 0 +ATOM 285 H 1 1 6.487 5.985 4.839 0.00 0.00 0 +ATOM 286 O 1 1 3.334 6.720 4.342 0.00 0.00 0 +ATOM 287 H 1 1 3.295 6.554 3.430 0.00 0.00 0 +ATOM 288 H 1 1 4.170 6.295 4.383 0.00 0.00 0 +END +TITLE Step: 510 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.083 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.365 -6.648 -5.322 0.00 0.00 0 +ATOM 2 H 1 1 -4.609 -6.001 -5.088 0.00 0.00 0 +ATOM 3 H 1 1 -6.117 -6.088 -5.074 0.00 0.00 0 +ATOM 4 O 1 1 -3.206 -4.960 -4.720 0.00 0.00 0 +ATOM 5 H 1 1 -3.048 -5.022 -3.716 0.00 0.00 0 +ATOM 6 H 1 1 -3.138 -4.001 -4.852 0.00 0.00 0 +ATOM 7 O 1 1 -5.275 -6.168 -1.470 0.00 0.00 0 +ATOM 8 H 1 1 -6.085 -5.768 -1.663 0.00 0.00 0 +ATOM 9 H 1 1 -5.440 -6.421 -0.518 0.00 0.00 0 +ATOM 10 O 1 1 -2.919 -4.977 -2.119 0.00 0.00 0 +ATOM 11 H 1 1 -3.731 -5.336 -1.708 0.00 0.00 0 +ATOM 12 H 1 1 -3.011 -4.085 -1.752 0.00 0.00 0 +ATOM 13 O 1 1 -3.574 -2.289 -5.048 0.00 0.00 0 +ATOM 14 H 1 1 -2.712 -1.878 -4.968 0.00 0.00 0 +ATOM 15 H 1 1 -3.608 -2.347 -6.059 0.00 0.00 0 +ATOM 16 O 1 1 -5.965 -1.147 -4.720 0.00 0.00 0 +ATOM 17 H 1 1 -5.066 -1.613 -4.818 0.00 0.00 0 +ATOM 18 H 1 1 -5.920 -1.061 -3.685 0.00 0.00 0 +ATOM 19 O 1 1 -3.463 -2.345 -1.411 0.00 0.00 0 +ATOM 20 H 1 1 -2.583 -1.871 -1.584 0.00 0.00 0 +ATOM 21 H 1 1 -3.364 -2.314 -0.424 0.00 0.00 0 +ATOM 22 O 1 1 -5.649 -1.035 -2.174 0.00 0.00 0 +ATOM 23 H 1 1 -4.894 -1.584 -1.905 0.00 0.00 0 +ATOM 24 H 1 1 -6.305 -1.643 -1.643 0.00 0.00 0 +ATOM 25 O 1 1 -1.377 -6.674 -5.296 0.00 0.00 0 +ATOM 26 H 1 1 -2.072 -6.029 -4.969 0.00 0.00 0 +ATOM 27 H 1 1 -1.241 -6.262 -6.174 0.00 0.00 0 +ATOM 28 O 1 1 0.861 -5.230 -4.649 0.00 0.00 0 +ATOM 29 H 1 1 0.023 -5.690 -4.772 0.00 0.00 0 +ATOM 30 H 1 1 0.837 -5.282 -3.690 0.00 0.00 0 +ATOM 31 O 1 1 -1.137 -6.777 -0.991 0.00 0.00 0 +ATOM 32 H 1 1 -1.693 -6.050 -1.418 0.00 0.00 0 +ATOM 33 H 1 1 -1.356 -6.642 -0.043 0.00 0.00 0 +ATOM 34 O 1 1 1.139 -5.291 -1.997 0.00 0.00 0 +ATOM 35 H 1 1 0.462 -5.913 -1.593 0.00 0.00 0 +ATOM 36 H 1 1 1.963 -5.696 -1.541 0.00 0.00 0 +ATOM 37 O 1 1 0.996 -2.557 -5.238 0.00 0.00 0 +ATOM 38 H 1 1 0.991 -3.529 -5.182 0.00 0.00 0 +ATOM 39 H 1 1 0.964 -2.484 -6.225 0.00 0.00 0 +ATOM 40 O 1 1 -1.047 -1.142 -4.551 0.00 0.00 0 +ATOM 41 H 1 1 -0.181 -1.643 -4.815 0.00 0.00 0 +ATOM 42 H 1 1 -0.900 -1.332 -3.633 0.00 0.00 0 +ATOM 43 O 1 1 1.290 -2.616 -1.328 0.00 0.00 0 +ATOM 44 H 1 1 1.345 -3.491 -1.818 0.00 0.00 0 +ATOM 45 H 1 1 2.182 -2.202 -1.531 0.00 0.00 0 +ATOM 46 O 1 1 -1.122 -1.529 -1.830 0.00 0.00 0 +ATOM 47 H 1 1 -0.325 -1.927 -1.538 0.00 0.00 0 +ATOM 48 H 1 1 -0.873 -0.617 -1.625 0.00 0.00 0 +ATOM 49 O 1 1 3.436 -6.116 -5.283 0.00 0.00 0 +ATOM 50 H 1 1 2.521 -5.806 -5.111 0.00 0.00 0 +ATOM 51 H 1 1 3.456 -6.277 -6.209 0.00 0.00 0 +ATOM 52 O 1 1 5.845 -5.480 -4.693 0.00 0.00 0 +ATOM 53 H 1 1 4.991 -5.823 -4.950 0.00 0.00 0 +ATOM 54 H 1 1 5.782 -4.561 -5.088 0.00 0.00 0 +ATOM 55 O 1 1 3.503 -6.740 -1.123 0.00 0.00 0 +ATOM 56 H 1 1 3.436 -7.675 -1.419 0.00 0.00 0 +ATOM 57 H 1 1 3.432 -6.833 -0.159 0.00 0.00 0 +ATOM 58 O 1 1 5.719 -5.353 -1.917 0.00 0.00 0 +ATOM 59 H 1 1 5.525 -5.442 -2.857 0.00 0.00 0 +ATOM 60 H 1 1 4.911 -5.818 -1.560 0.00 0.00 0 +ATOM 61 O 1 1 5.574 -2.583 -5.600 0.00 0.00 0 +ATOM 62 H 1 1 6.428 -1.976 -5.343 0.00 0.00 0 +ATOM 63 H 1 1 4.850 -1.970 -5.194 0.00 0.00 0 +ATOM 64 O 1 1 3.550 -1.165 -4.558 0.00 0.00 0 +ATOM 65 H 1 1 2.621 -1.591 -4.677 0.00 0.00 0 +ATOM 66 H 1 1 3.680 -1.488 -3.587 0.00 0.00 0 +ATOM 67 O 1 1 6.071 -2.794 -1.289 0.00 0.00 0 +ATOM 68 H 1 1 5.876 -3.716 -1.624 0.00 0.00 0 +ATOM 69 H 1 1 5.952 -3.002 -0.319 0.00 0.00 0 +ATOM 70 O 1 1 3.704 -1.724 -1.786 0.00 0.00 0 +ATOM 71 H 1 1 4.692 -2.124 -1.528 0.00 0.00 0 +ATOM 72 H 1 1 3.762 -0.724 -1.526 0.00 0.00 0 +ATOM 73 O 1 1 -5.755 1.362 -5.343 0.00 0.00 0 +ATOM 74 H 1 1 -5.906 0.350 -5.028 0.00 0.00 0 +ATOM 75 H 1 1 -5.609 1.152 -6.265 0.00 0.00 0 +ATOM 76 O 1 1 -3.805 2.817 -4.225 0.00 0.00 0 +ATOM 77 H 1 1 -4.673 2.398 -4.588 0.00 0.00 0 +ATOM 78 H 1 1 -3.189 2.187 -4.700 0.00 0.00 0 +ATOM 79 O 1 1 -5.921 1.570 -1.340 0.00 0.00 0 +ATOM 80 H 1 1 -5.965 0.768 -1.874 0.00 0.00 0 +ATOM 81 H 1 1 -6.786 2.014 -1.550 0.00 0.00 0 +ATOM 82 O 1 1 -3.033 2.859 -1.745 0.00 0.00 0 +ATOM 83 H 1 1 -3.457 2.823 -2.687 0.00 0.00 0 +ATOM 84 H 1 1 -3.789 2.368 -1.378 0.00 0.00 0 +ATOM 85 O 1 1 -3.078 5.285 -4.913 0.00 0.00 0 +ATOM 86 H 1 1 -3.335 4.501 -4.414 0.00 0.00 0 +ATOM 87 H 1 1 -3.936 5.826 -4.764 0.00 0.00 0 +ATOM 88 O 1 1 -5.396 6.505 -4.706 0.00 0.00 0 +ATOM 89 H 1 1 -5.405 7.436 -5.176 0.00 0.00 0 +ATOM 90 H 1 1 -5.466 6.709 -3.753 0.00 0.00 0 +ATOM 91 O 1 1 -3.089 5.382 -0.767 0.00 0.00 0 +ATOM 92 H 1 1 -3.033 4.538 -1.225 0.00 0.00 0 +ATOM 93 H 1 1 -2.303 5.742 -1.194 0.00 0.00 0 +ATOM 94 O 1 1 -5.164 6.946 -2.111 0.00 0.00 0 +ATOM 95 H 1 1 -5.006 7.901 -1.945 0.00 0.00 0 +ATOM 96 H 1 1 -4.490 6.389 -1.547 0.00 0.00 0 +ATOM 97 O 1 1 -1.677 1.352 -5.461 0.00 0.00 0 +ATOM 98 H 1 1 -1.559 0.428 -5.230 0.00 0.00 0 +ATOM 99 H 1 1 -1.617 1.340 -6.439 0.00 0.00 0 +ATOM 100 O 1 1 1.135 2.319 -4.725 0.00 0.00 0 +ATOM 101 H 1 1 0.184 2.102 -4.767 0.00 0.00 0 +ATOM 102 H 1 1 1.043 3.302 -4.797 0.00 0.00 0 +ATOM 103 O 1 1 -0.698 1.037 -1.321 0.00 0.00 0 +ATOM 104 H 1 1 -1.427 1.629 -1.708 0.00 0.00 0 +ATOM 105 H 1 1 0.077 1.427 -1.738 0.00 0.00 0 +ATOM 106 O 1 1 1.410 2.320 -2.104 0.00 0.00 0 +ATOM 107 H 1 1 1.354 2.358 -3.123 0.00 0.00 0 +ATOM 108 H 1 1 1.542 3.275 -1.983 0.00 0.00 0 +ATOM 109 O 1 1 1.146 5.067 -4.995 0.00 0.00 0 +ATOM 110 H 1 1 0.361 5.741 -4.847 0.00 0.00 0 +ATOM 111 H 1 1 1.901 5.778 -4.925 0.00 0.00 0 +ATOM 112 O 1 1 -0.846 6.577 -4.352 0.00 0.00 0 +ATOM 113 H 1 1 -1.077 7.522 -4.711 0.00 0.00 0 +ATOM 114 H 1 1 -1.646 6.007 -4.663 0.00 0.00 0 +ATOM 115 O 1 1 1.360 4.956 -1.383 0.00 0.00 0 +ATOM 116 H 1 1 0.508 5.440 -1.487 0.00 0.00 0 +ATOM 117 H 1 1 1.219 4.894 -0.431 0.00 0.00 0 +ATOM 118 O 1 1 -0.868 6.288 -1.714 0.00 0.00 0 +ATOM 119 H 1 1 -1.016 7.176 -1.501 0.00 0.00 0 +ATOM 120 H 1 1 -0.780 6.297 -2.746 0.00 0.00 0 +ATOM 121 O 1 1 3.506 1.538 -5.206 0.00 0.00 0 +ATOM 122 H 1 1 3.336 0.602 -5.041 0.00 0.00 0 +ATOM 123 H 1 1 2.595 1.762 -5.005 0.00 0.00 0 +ATOM 124 O 1 1 5.652 3.029 -4.574 0.00 0.00 0 +ATOM 125 H 1 1 6.329 2.351 -4.680 0.00 0.00 0 +ATOM 126 H 1 1 4.788 2.527 -4.741 0.00 0.00 0 +ATOM 127 O 1 1 3.542 0.866 -1.094 0.00 0.00 0 +ATOM 128 H 1 1 2.712 1.340 -1.401 0.00 0.00 0 +ATOM 129 H 1 1 4.115 1.550 -1.374 0.00 0.00 0 +ATOM 130 O 1 1 5.235 2.990 -1.907 0.00 0.00 0 +ATOM 131 H 1 1 5.412 3.048 -2.885 0.00 0.00 0 +ATOM 132 H 1 1 5.621 3.896 -1.758 0.00 0.00 0 +ATOM 133 O 1 1 5.591 5.517 -5.396 0.00 0.00 0 +ATOM 134 H 1 1 6.479 5.773 -5.064 0.00 0.00 0 +ATOM 135 H 1 1 5.647 4.569 -5.020 0.00 0.00 0 +ATOM 136 O 1 1 3.179 6.599 -4.927 0.00 0.00 0 +ATOM 137 H 1 1 3.357 7.510 -5.256 0.00 0.00 0 +ATOM 138 H 1 1 4.158 6.231 -5.044 0.00 0.00 0 +ATOM 139 O 1 1 5.927 5.413 -1.544 0.00 0.00 0 +ATOM 140 H 1 1 6.610 6.076 -1.530 0.00 0.00 0 +ATOM 141 H 1 1 5.086 5.896 -1.774 0.00 0.00 0 +ATOM 142 O 1 1 3.481 6.505 -1.950 0.00 0.00 0 +ATOM 143 H 1 1 2.727 5.956 -1.651 0.00 0.00 0 +ATOM 144 H 1 1 3.187 6.379 -2.841 0.00 0.00 0 +ATOM 145 O 1 1 -5.769 -6.916 0.978 0.00 0.00 0 +ATOM 146 H 1 1 -6.552 -6.439 1.438 0.00 0.00 0 +ATOM 147 H 1 1 -5.875 -7.851 1.355 0.00 0.00 0 +ATOM 148 O 1 1 -3.464 -5.249 1.661 0.00 0.00 0 +ATOM 149 H 1 1 -4.210 -5.807 1.332 0.00 0.00 0 +ATOM 150 H 1 1 -2.617 -5.805 1.644 0.00 0.00 0 +ATOM 151 O 1 1 -5.628 -6.326 4.935 0.00 0.00 0 +ATOM 152 H 1 1 -5.637 -6.320 5.865 0.00 0.00 0 +ATOM 153 H 1 1 -6.443 -5.805 4.670 0.00 0.00 0 +ATOM 154 O 1 1 -3.586 -4.992 4.358 0.00 0.00 0 +ATOM 155 H 1 1 -3.495 -5.129 3.402 0.00 0.00 0 +ATOM 156 H 1 1 -4.480 -5.565 4.512 0.00 0.00 0 +ATOM 157 O 1 1 -3.680 -2.609 1.376 0.00 0.00 0 +ATOM 158 H 1 1 -3.422 -3.547 1.564 0.00 0.00 0 +ATOM 159 H 1 1 -2.969 -2.358 2.009 0.00 0.00 0 +ATOM 160 O 1 1 -5.897 -1.393 1.854 0.00 0.00 0 +ATOM 161 H 1 1 -4.969 -1.904 1.695 0.00 0.00 0 +ATOM 162 H 1 1 -5.662 -0.430 1.633 0.00 0.00 0 +ATOM 163 O 1 1 -3.381 -2.502 5.361 0.00 0.00 0 +ATOM 164 H 1 1 -3.307 -3.366 4.896 0.00 0.00 0 +ATOM 165 H 1 1 -2.522 -2.128 5.189 0.00 0.00 0 +ATOM 166 O 1 1 -5.852 -1.542 4.466 0.00 0.00 0 +ATOM 167 H 1 1 -5.968 -1.668 3.451 0.00 0.00 0 +ATOM 168 H 1 1 -4.972 -1.781 4.636 0.00 0.00 0 +ATOM 169 O 1 1 -1.390 -6.672 1.726 0.00 0.00 0 +ATOM 170 H 1 1 -0.462 -6.285 1.868 0.00 0.00 0 +ATOM 171 H 1 1 -1.169 -7.611 1.720 0.00 0.00 0 +ATOM 172 O 1 1 1.029 -5.455 2.042 0.00 0.00 0 +ATOM 173 H 1 1 1.194 -5.597 3.004 0.00 0.00 0 +ATOM 174 H 1 1 1.858 -5.814 1.798 0.00 0.00 0 +ATOM 175 O 1 1 -1.300 -6.105 5.136 0.00 0.00 0 +ATOM 176 H 1 1 -2.250 -5.758 4.847 0.00 0.00 0 +ATOM 177 H 1 1 -1.195 -7.103 4.983 0.00 0.00 0 +ATOM 178 O 1 1 1.107 -5.306 4.577 0.00 0.00 0 +ATOM 179 H 1 1 0.186 -5.636 4.749 0.00 0.00 0 +ATOM 180 H 1 1 1.041 -4.296 4.787 0.00 0.00 0 +ATOM 181 O 1 1 0.881 -2.683 1.309 0.00 0.00 0 +ATOM 182 H 1 1 1.170 -2.693 0.433 0.00 0.00 0 +ATOM 183 H 1 1 1.145 -3.562 1.467 0.00 0.00 0 +ATOM 184 O 1 1 -1.269 -1.562 2.210 0.00 0.00 0 +ATOM 185 H 1 1 -0.437 -2.004 1.689 0.00 0.00 0 +ATOM 186 H 1 1 -1.229 -0.686 1.660 0.00 0.00 0 +ATOM 187 O 1 1 0.885 -2.753 5.256 0.00 0.00 0 +ATOM 188 H 1 1 0.181 -2.053 5.028 0.00 0.00 0 +ATOM 189 H 1 1 1.634 -2.198 4.990 0.00 0.00 0 +ATOM 190 O 1 1 -1.018 -1.131 4.671 0.00 0.00 0 +ATOM 191 H 1 1 -1.081 -1.186 3.662 0.00 0.00 0 +ATOM 192 H 1 1 -1.243 -0.133 4.721 0.00 0.00 0 +ATOM 193 O 1 1 3.352 -6.707 1.423 0.00 0.00 0 +ATOM 194 H 1 1 4.188 -6.309 1.670 0.00 0.00 0 +ATOM 195 H 1 1 3.421 -7.685 1.608 0.00 0.00 0 +ATOM 196 O 1 1 5.777 -5.555 1.975 0.00 0.00 0 +ATOM 197 H 1 1 5.933 -5.399 2.933 0.00 0.00 0 +ATOM 198 H 1 1 5.635 -4.630 1.742 0.00 0.00 0 +ATOM 199 O 1 1 3.484 -6.448 5.214 0.00 0.00 0 +ATOM 200 H 1 1 2.555 -6.139 4.904 0.00 0.00 0 +ATOM 201 H 1 1 3.447 -7.393 4.943 0.00 0.00 0 +ATOM 202 O 1 1 5.775 -4.936 4.653 0.00 0.00 0 +ATOM 203 H 1 1 4.928 -5.385 4.773 0.00 0.00 0 +ATOM 204 H 1 1 5.647 -4.003 4.830 0.00 0.00 0 +ATOM 205 O 1 1 5.598 -2.972 1.417 0.00 0.00 0 +ATOM 206 H 1 1 6.320 -2.336 1.639 0.00 0.00 0 +ATOM 207 H 1 1 4.796 -2.459 1.555 0.00 0.00 0 +ATOM 208 O 1 1 3.116 -1.250 2.129 0.00 0.00 0 +ATOM 209 H 1 1 2.388 -1.750 1.801 0.00 0.00 0 +ATOM 210 H 1 1 2.836 -1.312 3.054 0.00 0.00 0 +ATOM 211 O 1 1 5.344 -2.407 4.965 0.00 0.00 0 +ATOM 212 H 1 1 5.472 -2.501 6.022 0.00 0.00 0 +ATOM 213 H 1 1 6.261 -2.053 4.768 0.00 0.00 0 +ATOM 214 O 1 1 2.842 -1.217 4.696 0.00 0.00 0 +ATOM 215 H 1 1 3.759 -1.518 4.814 0.00 0.00 0 +ATOM 216 H 1 1 2.949 -0.254 4.767 0.00 0.00 0 +ATOM 217 O 1 1 -5.574 1.179 1.348 0.00 0.00 0 +ATOM 218 H 1 1 -5.765 1.267 0.375 0.00 0.00 0 +ATOM 219 H 1 1 -6.430 1.570 1.715 0.00 0.00 0 +ATOM 220 O 1 1 -3.327 2.375 2.046 0.00 0.00 0 +ATOM 221 H 1 1 -4.136 1.834 1.732 0.00 0.00 0 +ATOM 222 H 1 1 -2.623 1.788 1.727 0.00 0.00 0 +ATOM 223 O 1 1 -5.578 1.151 5.092 0.00 0.00 0 +ATOM 224 H 1 1 -5.801 0.279 4.677 0.00 0.00 0 +ATOM 225 H 1 1 -6.433 1.663 5.001 0.00 0.00 0 +ATOM 226 O 1 1 -3.617 2.851 4.575 0.00 0.00 0 +ATOM 227 H 1 1 -3.437 2.715 3.649 0.00 0.00 0 +ATOM 228 H 1 1 -4.492 2.256 4.656 0.00 0.00 0 +ATOM 229 O 1 1 -3.569 5.039 1.697 0.00 0.00 0 +ATOM 230 H 1 1 -3.313 5.102 0.684 0.00 0.00 0 +ATOM 231 H 1 1 -3.625 4.056 1.762 0.00 0.00 0 +ATOM 232 O 1 1 -5.805 6.261 2.091 0.00 0.00 0 +ATOM 233 H 1 1 -4.946 6.017 1.672 0.00 0.00 0 +ATOM 234 H 1 1 -5.589 6.214 3.062 0.00 0.00 0 +ATOM 235 O 1 1 -3.142 5.338 5.516 0.00 0.00 0 +ATOM 236 H 1 1 -3.007 5.041 6.453 0.00 0.00 0 +ATOM 237 H 1 1 -3.491 4.471 5.206 0.00 0.00 0 +ATOM 238 O 1 1 -5.363 6.528 4.707 0.00 0.00 0 +ATOM 239 H 1 1 -5.067 7.524 4.714 0.00 0.00 0 +ATOM 240 H 1 1 -4.533 6.078 5.078 0.00 0.00 0 +ATOM 241 O 1 1 -1.153 0.833 1.164 0.00 0.00 0 +ATOM 242 H 1 1 -0.912 0.997 0.217 0.00 0.00 0 +ATOM 243 H 1 1 -0.530 1.355 1.557 0.00 0.00 0 +ATOM 244 O 1 1 0.793 2.425 1.828 0.00 0.00 0 +ATOM 245 H 1 1 0.849 2.573 2.754 0.00 0.00 0 +ATOM 246 H 1 1 1.621 1.821 1.617 0.00 0.00 0 +ATOM 247 O 1 1 -1.420 1.512 5.002 0.00 0.00 0 +ATOM 248 H 1 1 -2.224 2.061 4.805 0.00 0.00 0 +ATOM 249 H 1 1 -0.721 2.071 4.629 0.00 0.00 0 +ATOM 250 O 1 1 1.076 2.856 4.356 0.00 0.00 0 +ATOM 251 H 1 1 1.191 3.747 4.804 0.00 0.00 0 +ATOM 252 H 1 1 1.830 2.394 4.752 0.00 0.00 0 +ATOM 253 O 1 1 0.932 4.953 1.144 0.00 0.00 0 +ATOM 254 H 1 1 0.890 4.085 1.548 0.00 0.00 0 +ATOM 255 H 1 1 0.099 5.327 1.314 0.00 0.00 0 +ATOM 256 O 1 1 -1.028 6.263 2.017 0.00 0.00 0 +ATOM 257 H 1 1 -1.921 5.877 1.975 0.00 0.00 0 +ATOM 258 H 1 1 -0.893 6.459 3.021 0.00 0.00 0 +ATOM 259 O 1 1 1.315 5.172 5.515 0.00 0.00 0 +ATOM 260 H 1 1 1.505 5.167 6.500 0.00 0.00 0 +ATOM 261 H 1 1 2.055 5.733 5.164 0.00 0.00 0 +ATOM 262 O 1 1 -0.933 6.649 4.597 0.00 0.00 0 +ATOM 263 H 1 1 -1.825 6.169 4.824 0.00 0.00 0 +ATOM 264 H 1 1 -0.292 5.857 4.771 0.00 0.00 0 +ATOM 265 O 1 1 3.403 1.279 1.428 0.00 0.00 0 +ATOM 266 H 1 1 3.548 1.086 0.463 0.00 0.00 0 +ATOM 267 H 1 1 3.322 0.319 1.840 0.00 0.00 0 +ATOM 268 O 1 1 5.759 2.367 2.087 0.00 0.00 0 +ATOM 269 H 1 1 4.950 1.911 1.715 0.00 0.00 0 +ATOM 270 H 1 1 5.649 3.228 1.633 0.00 0.00 0 +ATOM 271 O 1 1 3.466 1.383 5.218 0.00 0.00 0 +ATOM 272 H 1 1 3.634 1.495 6.152 0.00 0.00 0 +ATOM 273 H 1 1 4.331 1.785 4.940 0.00 0.00 0 +ATOM 274 O 1 1 5.811 2.900 4.807 0.00 0.00 0 +ATOM 275 H 1 1 5.780 2.810 3.872 0.00 0.00 0 +ATOM 276 H 1 1 5.760 3.901 4.857 0.00 0.00 0 +ATOM 277 O 1 1 5.632 4.878 1.199 0.00 0.00 0 +ATOM 278 H 1 1 5.837 5.085 0.271 0.00 0.00 0 +ATOM 279 H 1 1 6.438 5.309 1.567 0.00 0.00 0 +ATOM 280 O 1 1 3.400 6.351 1.750 0.00 0.00 0 +ATOM 281 H 1 1 2.616 5.761 1.485 0.00 0.00 0 +ATOM 282 H 1 1 4.130 5.672 1.748 0.00 0.00 0 +ATOM 283 O 1 1 5.584 5.663 5.028 0.00 0.00 0 +ATOM 284 H 1 1 5.548 5.771 6.004 0.00 0.00 0 +ATOM 285 H 1 1 6.525 6.026 4.808 0.00 0.00 0 +ATOM 286 O 1 1 3.324 6.716 4.347 0.00 0.00 0 +ATOM 287 H 1 1 3.325 6.574 3.424 0.00 0.00 0 +ATOM 288 H 1 1 4.298 6.305 4.406 0.00 0.00 0 +END +TITLE Step: 520 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.134 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.352 -6.660 -5.357 0.00 0.00 0 +ATOM 2 H 1 1 -4.642 -6.029 -5.068 0.00 0.00 0 +ATOM 3 H 1 1 -6.078 -6.114 -5.121 0.00 0.00 0 +ATOM 4 O 1 1 -3.217 -4.974 -4.730 0.00 0.00 0 +ATOM 5 H 1 1 -3.051 -5.040 -3.692 0.00 0.00 0 +ATOM 6 H 1 1 -3.137 -4.027 -4.925 0.00 0.00 0 +ATOM 7 O 1 1 -5.253 -6.173 -1.476 0.00 0.00 0 +ATOM 8 H 1 1 -6.161 -5.722 -1.639 0.00 0.00 0 +ATOM 9 H 1 1 -5.409 -6.432 -0.473 0.00 0.00 0 +ATOM 10 O 1 1 -2.921 -4.964 -2.132 0.00 0.00 0 +ATOM 11 H 1 1 -3.706 -5.384 -1.755 0.00 0.00 0 +ATOM 12 H 1 1 -3.027 -4.043 -1.739 0.00 0.00 0 +ATOM 13 O 1 1 -3.592 -2.291 -5.067 0.00 0.00 0 +ATOM 14 H 1 1 -2.676 -1.926 -4.935 0.00 0.00 0 +ATOM 15 H 1 1 -3.639 -2.303 -6.110 0.00 0.00 0 +ATOM 16 O 1 1 -5.961 -1.148 -4.717 0.00 0.00 0 +ATOM 17 H 1 1 -5.047 -1.614 -4.844 0.00 0.00 0 +ATOM 18 H 1 1 -5.829 -1.091 -3.773 0.00 0.00 0 +ATOM 19 O 1 1 -3.480 -2.329 -1.421 0.00 0.00 0 +ATOM 20 H 1 1 -2.591 -1.872 -1.600 0.00 0.00 0 +ATOM 21 H 1 1 -3.373 -2.391 -0.462 0.00 0.00 0 +ATOM 22 O 1 1 -5.650 -1.033 -2.174 0.00 0.00 0 +ATOM 23 H 1 1 -4.831 -1.612 -1.931 0.00 0.00 0 +ATOM 24 H 1 1 -6.271 -1.618 -1.720 0.00 0.00 0 +ATOM 25 O 1 1 -1.381 -6.666 -5.322 0.00 0.00 0 +ATOM 26 H 1 1 -2.095 -6.022 -5.007 0.00 0.00 0 +ATOM 27 H 1 1 -1.280 -6.307 -6.213 0.00 0.00 0 +ATOM 28 O 1 1 0.871 -5.251 -4.667 0.00 0.00 0 +ATOM 29 H 1 1 -0.036 -5.684 -4.787 0.00 0.00 0 +ATOM 30 H 1 1 0.865 -5.231 -3.645 0.00 0.00 0 +ATOM 31 O 1 1 -1.142 -6.779 -0.999 0.00 0.00 0 +ATOM 32 H 1 1 -1.696 -6.066 -1.372 0.00 0.00 0 +ATOM 33 H 1 1 -1.302 -6.690 -0.099 0.00 0.00 0 +ATOM 34 O 1 1 1.150 -5.299 -2.001 0.00 0.00 0 +ATOM 35 H 1 1 0.525 -5.867 -1.576 0.00 0.00 0 +ATOM 36 H 1 1 1.887 -5.660 -1.571 0.00 0.00 0 +ATOM 37 O 1 1 0.981 -2.541 -5.257 0.00 0.00 0 +ATOM 38 H 1 1 1.002 -3.484 -5.183 0.00 0.00 0 +ATOM 39 H 1 1 0.992 -2.500 -6.244 0.00 0.00 0 +ATOM 40 O 1 1 -1.053 -1.147 -4.570 0.00 0.00 0 +ATOM 41 H 1 1 -0.180 -1.583 -4.846 0.00 0.00 0 +ATOM 42 H 1 1 -0.997 -1.272 -3.645 0.00 0.00 0 +ATOM 43 O 1 1 1.287 -2.624 -1.327 0.00 0.00 0 +ATOM 44 H 1 1 1.324 -3.445 -1.822 0.00 0.00 0 +ATOM 45 H 1 1 2.159 -2.230 -1.463 0.00 0.00 0 +ATOM 46 O 1 1 -1.137 -1.545 -1.827 0.00 0.00 0 +ATOM 47 H 1 1 -0.284 -1.935 -1.506 0.00 0.00 0 +ATOM 48 H 1 1 -0.865 -0.621 -1.585 0.00 0.00 0 +ATOM 49 O 1 1 3.437 -6.109 -5.301 0.00 0.00 0 +ATOM 50 H 1 1 2.494 -5.757 -5.184 0.00 0.00 0 +ATOM 51 H 1 1 3.445 -6.270 -6.304 0.00 0.00 0 +ATOM 52 O 1 1 5.853 -5.468 -4.720 0.00 0.00 0 +ATOM 53 H 1 1 4.930 -5.860 -5.002 0.00 0.00 0 +ATOM 54 H 1 1 5.721 -4.584 -5.022 0.00 0.00 0 +ATOM 55 O 1 1 3.493 -6.738 -1.122 0.00 0.00 0 +ATOM 56 H 1 1 3.431 -7.740 -1.421 0.00 0.00 0 +ATOM 57 H 1 1 3.475 -6.849 -0.119 0.00 0.00 0 +ATOM 58 O 1 1 5.712 -5.349 -1.927 0.00 0.00 0 +ATOM 59 H 1 1 5.511 -5.454 -2.859 0.00 0.00 0 +ATOM 60 H 1 1 4.951 -5.824 -1.547 0.00 0.00 0 +ATOM 61 O 1 1 5.569 -2.565 -5.638 0.00 0.00 0 +ATOM 62 H 1 1 6.395 -1.984 -5.412 0.00 0.00 0 +ATOM 63 H 1 1 4.860 -1.998 -5.245 0.00 0.00 0 +ATOM 64 O 1 1 3.532 -1.165 -4.589 0.00 0.00 0 +ATOM 65 H 1 1 2.683 -1.513 -4.701 0.00 0.00 0 +ATOM 66 H 1 1 3.714 -1.568 -3.667 0.00 0.00 0 +ATOM 67 O 1 1 6.064 -2.792 -1.290 0.00 0.00 0 +ATOM 68 H 1 1 5.965 -3.728 -1.585 0.00 0.00 0 +ATOM 69 H 1 1 5.954 -2.891 -0.290 0.00 0.00 0 +ATOM 70 O 1 1 3.733 -1.738 -1.791 0.00 0.00 0 +ATOM 71 H 1 1 4.628 -2.119 -1.604 0.00 0.00 0 +ATOM 72 H 1 1 3.788 -0.765 -1.532 0.00 0.00 0 +ATOM 73 O 1 1 -5.750 1.375 -5.351 0.00 0.00 0 +ATOM 74 H 1 1 -5.894 0.433 -5.055 0.00 0.00 0 +ATOM 75 H 1 1 -5.626 1.246 -6.369 0.00 0.00 0 +ATOM 76 O 1 1 -3.808 2.803 -4.240 0.00 0.00 0 +ATOM 77 H 1 1 -4.680 2.409 -4.665 0.00 0.00 0 +ATOM 78 H 1 1 -3.175 2.173 -4.665 0.00 0.00 0 +ATOM 79 O 1 1 -5.932 1.566 -1.333 0.00 0.00 0 +ATOM 80 H 1 1 -5.942 0.788 -1.901 0.00 0.00 0 +ATOM 81 H 1 1 -6.787 2.017 -1.565 0.00 0.00 0 +ATOM 82 O 1 1 -3.030 2.865 -1.750 0.00 0.00 0 +ATOM 83 H 1 1 -3.434 2.842 -2.715 0.00 0.00 0 +ATOM 84 H 1 1 -3.788 2.388 -1.391 0.00 0.00 0 +ATOM 85 O 1 1 -3.069 5.291 -4.944 0.00 0.00 0 +ATOM 86 H 1 1 -3.405 4.525 -4.496 0.00 0.00 0 +ATOM 87 H 1 1 -3.881 5.743 -4.812 0.00 0.00 0 +ATOM 88 O 1 1 -5.408 6.505 -4.717 0.00 0.00 0 +ATOM 89 H 1 1 -5.458 7.307 -5.149 0.00 0.00 0 +ATOM 90 H 1 1 -5.485 6.700 -3.775 0.00 0.00 0 +ATOM 91 O 1 1 -3.076 5.394 -0.760 0.00 0.00 0 +ATOM 92 H 1 1 -3.027 4.538 -1.244 0.00 0.00 0 +ATOM 93 H 1 1 -2.275 5.701 -1.179 0.00 0.00 0 +ATOM 94 O 1 1 -5.163 6.935 -2.131 0.00 0.00 0 +ATOM 95 H 1 1 -5.016 7.865 -1.964 0.00 0.00 0 +ATOM 96 H 1 1 -4.531 6.478 -1.578 0.00 0.00 0 +ATOM 97 O 1 1 -1.662 1.352 -5.489 0.00 0.00 0 +ATOM 98 H 1 1 -1.581 0.450 -5.215 0.00 0.00 0 +ATOM 99 H 1 1 -1.650 1.286 -6.409 0.00 0.00 0 +ATOM 100 O 1 1 1.121 2.326 -4.747 0.00 0.00 0 +ATOM 101 H 1 1 0.162 2.073 -4.778 0.00 0.00 0 +ATOM 102 H 1 1 1.093 3.278 -4.822 0.00 0.00 0 +ATOM 103 O 1 1 -0.702 1.046 -1.329 0.00 0.00 0 +ATOM 104 H 1 1 -1.412 1.604 -1.657 0.00 0.00 0 +ATOM 105 H 1 1 0.086 1.500 -1.759 0.00 0.00 0 +ATOM 106 O 1 1 1.395 2.319 -2.099 0.00 0.00 0 +ATOM 107 H 1 1 1.356 2.479 -3.105 0.00 0.00 0 +ATOM 108 H 1 1 1.563 3.249 -1.905 0.00 0.00 0 +ATOM 109 O 1 1 1.159 5.074 -5.040 0.00 0.00 0 +ATOM 110 H 1 1 0.391 5.763 -4.895 0.00 0.00 0 +ATOM 111 H 1 1 1.939 5.782 -4.962 0.00 0.00 0 +ATOM 112 O 1 1 -0.838 6.581 -4.362 0.00 0.00 0 +ATOM 113 H 1 1 -1.103 7.546 -4.712 0.00 0.00 0 +ATOM 114 H 1 1 -1.629 6.081 -4.737 0.00 0.00 0 +ATOM 115 O 1 1 1.356 4.954 -1.371 0.00 0.00 0 +ATOM 116 H 1 1 0.499 5.415 -1.500 0.00 0.00 0 +ATOM 117 H 1 1 1.242 4.922 -0.409 0.00 0.00 0 +ATOM 118 O 1 1 -0.861 6.283 -1.710 0.00 0.00 0 +ATOM 119 H 1 1 -0.967 7.216 -1.457 0.00 0.00 0 +ATOM 120 H 1 1 -0.779 6.304 -2.674 0.00 0.00 0 +ATOM 121 O 1 1 3.507 1.540 -5.242 0.00 0.00 0 +ATOM 122 H 1 1 3.407 0.611 -5.012 0.00 0.00 0 +ATOM 123 H 1 1 2.536 1.790 -5.009 0.00 0.00 0 +ATOM 124 O 1 1 5.655 3.020 -4.594 0.00 0.00 0 +ATOM 125 H 1 1 6.328 2.330 -4.714 0.00 0.00 0 +ATOM 126 H 1 1 4.789 2.583 -4.757 0.00 0.00 0 +ATOM 127 O 1 1 3.536 0.875 -1.093 0.00 0.00 0 +ATOM 128 H 1 1 2.738 1.297 -1.409 0.00 0.00 0 +ATOM 129 H 1 1 4.052 1.629 -1.386 0.00 0.00 0 +ATOM 130 O 1 1 5.232 2.975 -1.917 0.00 0.00 0 +ATOM 131 H 1 1 5.400 3.049 -2.850 0.00 0.00 0 +ATOM 132 H 1 1 5.575 3.921 -1.793 0.00 0.00 0 +ATOM 133 O 1 1 5.588 5.520 -5.423 0.00 0.00 0 +ATOM 134 H 1 1 6.451 5.785 -4.970 0.00 0.00 0 +ATOM 135 H 1 1 5.651 4.590 -5.093 0.00 0.00 0 +ATOM 136 O 1 1 3.174 6.611 -4.952 0.00 0.00 0 +ATOM 137 H 1 1 3.379 7.487 -5.297 0.00 0.00 0 +ATOM 138 H 1 1 4.134 6.220 -5.066 0.00 0.00 0 +ATOM 139 O 1 1 5.924 5.389 -1.563 0.00 0.00 0 +ATOM 140 H 1 1 6.639 6.056 -1.568 0.00 0.00 0 +ATOM 141 H 1 1 5.017 5.850 -1.795 0.00 0.00 0 +ATOM 142 O 1 1 3.492 6.495 -1.947 0.00 0.00 0 +ATOM 143 H 1 1 2.736 5.944 -1.626 0.00 0.00 0 +ATOM 144 H 1 1 3.122 6.407 -2.862 0.00 0.00 0 +ATOM 145 O 1 1 -5.775 -6.934 0.995 0.00 0.00 0 +ATOM 146 H 1 1 -6.581 -6.492 1.416 0.00 0.00 0 +ATOM 147 H 1 1 -5.876 -7.782 1.355 0.00 0.00 0 +ATOM 148 O 1 1 -3.443 -5.227 1.669 0.00 0.00 0 +ATOM 149 H 1 1 -4.211 -5.723 1.417 0.00 0.00 0 +ATOM 150 H 1 1 -2.603 -5.789 1.685 0.00 0.00 0 +ATOM 151 O 1 1 -5.632 -6.320 4.956 0.00 0.00 0 +ATOM 152 H 1 1 -5.611 -6.309 5.966 0.00 0.00 0 +ATOM 153 H 1 1 -6.363 -5.821 4.673 0.00 0.00 0 +ATOM 154 O 1 1 -3.578 -4.978 4.369 0.00 0.00 0 +ATOM 155 H 1 1 -3.437 -5.094 3.378 0.00 0.00 0 +ATOM 156 H 1 1 -4.429 -5.514 4.541 0.00 0.00 0 +ATOM 157 O 1 1 -3.682 -2.619 1.371 0.00 0.00 0 +ATOM 158 H 1 1 -3.321 -3.525 1.516 0.00 0.00 0 +ATOM 159 H 1 1 -2.996 -2.298 2.030 0.00 0.00 0 +ATOM 160 O 1 1 -5.906 -1.405 1.876 0.00 0.00 0 +ATOM 161 H 1 1 -5.055 -1.896 1.704 0.00 0.00 0 +ATOM 162 H 1 1 -5.656 -0.429 1.684 0.00 0.00 0 +ATOM 163 O 1 1 -3.389 -2.513 5.379 0.00 0.00 0 +ATOM 164 H 1 1 -3.330 -3.378 4.856 0.00 0.00 0 +ATOM 165 H 1 1 -2.513 -2.217 5.237 0.00 0.00 0 +ATOM 166 O 1 1 -5.857 -1.560 4.464 0.00 0.00 0 +ATOM 167 H 1 1 -5.939 -1.594 3.475 0.00 0.00 0 +ATOM 168 H 1 1 -4.961 -1.732 4.707 0.00 0.00 0 +ATOM 169 O 1 1 -1.393 -6.666 1.705 0.00 0.00 0 +ATOM 170 H 1 1 -0.482 -6.322 1.857 0.00 0.00 0 +ATOM 171 H 1 1 -1.180 -7.630 1.683 0.00 0.00 0 +ATOM 172 O 1 1 1.037 -5.440 2.046 0.00 0.00 0 +ATOM 173 H 1 1 1.135 -5.572 3.028 0.00 0.00 0 +ATOM 174 H 1 1 1.918 -5.820 1.812 0.00 0.00 0 +ATOM 175 O 1 1 -1.298 -6.109 5.149 0.00 0.00 0 +ATOM 176 H 1 1 -2.185 -5.747 4.890 0.00 0.00 0 +ATOM 177 H 1 1 -1.156 -7.048 4.992 0.00 0.00 0 +ATOM 178 O 1 1 1.121 -5.302 4.589 0.00 0.00 0 +ATOM 179 H 1 1 0.164 -5.610 4.788 0.00 0.00 0 +ATOM 180 H 1 1 1.058 -4.325 4.787 0.00 0.00 0 +ATOM 181 O 1 1 0.869 -2.670 1.300 0.00 0.00 0 +ATOM 182 H 1 1 1.167 -2.627 0.361 0.00 0.00 0 +ATOM 183 H 1 1 1.191 -3.641 1.520 0.00 0.00 0 +ATOM 184 O 1 1 -1.270 -1.554 2.217 0.00 0.00 0 +ATOM 185 H 1 1 -0.432 -1.999 1.781 0.00 0.00 0 +ATOM 186 H 1 1 -1.221 -0.710 1.634 0.00 0.00 0 +ATOM 187 O 1 1 0.871 -2.756 5.284 0.00 0.00 0 +ATOM 188 H 1 1 0.263 -2.041 5.049 0.00 0.00 0 +ATOM 189 H 1 1 1.625 -2.132 5.049 0.00 0.00 0 +ATOM 190 O 1 1 -1.006 -1.120 4.685 0.00 0.00 0 +ATOM 191 H 1 1 -1.066 -1.206 3.746 0.00 0.00 0 +ATOM 192 H 1 1 -1.228 -0.109 4.769 0.00 0.00 0 +ATOM 193 O 1 1 3.359 -6.714 1.420 0.00 0.00 0 +ATOM 194 H 1 1 4.242 -6.279 1.681 0.00 0.00 0 +ATOM 195 H 1 1 3.431 -7.768 1.614 0.00 0.00 0 +ATOM 196 O 1 1 5.773 -5.559 1.996 0.00 0.00 0 +ATOM 197 H 1 1 5.876 -5.462 2.949 0.00 0.00 0 +ATOM 198 H 1 1 5.594 -4.632 1.726 0.00 0.00 0 +ATOM 199 O 1 1 3.484 -6.452 5.240 0.00 0.00 0 +ATOM 200 H 1 1 2.567 -6.117 4.966 0.00 0.00 0 +ATOM 201 H 1 1 3.449 -7.369 4.855 0.00 0.00 0 +ATOM 202 O 1 1 5.792 -4.938 4.669 0.00 0.00 0 +ATOM 203 H 1 1 4.910 -5.409 4.795 0.00 0.00 0 +ATOM 204 H 1 1 5.603 -3.990 4.825 0.00 0.00 0 +ATOM 205 O 1 1 5.591 -2.968 1.415 0.00 0.00 0 +ATOM 206 H 1 1 6.263 -2.425 1.694 0.00 0.00 0 +ATOM 207 H 1 1 4.775 -2.466 1.476 0.00 0.00 0 +ATOM 208 O 1 1 3.106 -1.253 2.140 0.00 0.00 0 +ATOM 209 H 1 1 2.368 -1.826 1.794 0.00 0.00 0 +ATOM 210 H 1 1 2.866 -1.293 3.075 0.00 0.00 0 +ATOM 211 O 1 1 5.353 -2.423 4.991 0.00 0.00 0 +ATOM 212 H 1 1 5.493 -2.501 6.093 0.00 0.00 0 +ATOM 213 H 1 1 6.249 -2.040 4.778 0.00 0.00 0 +ATOM 214 O 1 1 2.827 -1.219 4.706 0.00 0.00 0 +ATOM 215 H 1 1 3.744 -1.645 4.783 0.00 0.00 0 +ATOM 216 H 1 1 3.033 -0.273 4.805 0.00 0.00 0 +ATOM 217 O 1 1 -5.564 1.183 1.344 0.00 0.00 0 +ATOM 218 H 1 1 -5.788 1.232 0.396 0.00 0.00 0 +ATOM 219 H 1 1 -6.440 1.651 1.715 0.00 0.00 0 +ATOM 220 O 1 1 -3.330 2.369 2.055 0.00 0.00 0 +ATOM 221 H 1 1 -4.156 1.838 1.794 0.00 0.00 0 +ATOM 222 H 1 1 -2.637 1.795 1.725 0.00 0.00 0 +ATOM 223 O 1 1 -5.585 1.143 5.126 0.00 0.00 0 +ATOM 224 H 1 1 -5.784 0.297 4.720 0.00 0.00 0 +ATOM 225 H 1 1 -6.453 1.657 5.018 0.00 0.00 0 +ATOM 226 O 1 1 -3.611 2.859 4.593 0.00 0.00 0 +ATOM 227 H 1 1 -3.374 2.701 3.655 0.00 0.00 0 +ATOM 228 H 1 1 -4.430 2.220 4.689 0.00 0.00 0 +ATOM 229 O 1 1 -3.568 5.042 1.699 0.00 0.00 0 +ATOM 230 H 1 1 -3.307 5.103 0.730 0.00 0.00 0 +ATOM 231 H 1 1 -3.679 4.096 1.807 0.00 0.00 0 +ATOM 232 O 1 1 -5.795 6.266 2.103 0.00 0.00 0 +ATOM 233 H 1 1 -4.936 6.037 1.704 0.00 0.00 0 +ATOM 234 H 1 1 -5.513 6.259 3.122 0.00 0.00 0 +ATOM 235 O 1 1 -3.146 5.345 5.542 0.00 0.00 0 +ATOM 236 H 1 1 -3.045 5.061 6.460 0.00 0.00 0 +ATOM 237 H 1 1 -3.467 4.474 5.253 0.00 0.00 0 +ATOM 238 O 1 1 -5.369 6.527 4.730 0.00 0.00 0 +ATOM 239 H 1 1 -5.207 7.535 4.765 0.00 0.00 0 +ATOM 240 H 1 1 -4.528 6.025 5.090 0.00 0.00 0 +ATOM 241 O 1 1 -1.156 0.826 1.149 0.00 0.00 0 +ATOM 242 H 1 1 -0.862 1.011 0.203 0.00 0.00 0 +ATOM 243 H 1 1 -0.407 1.451 1.552 0.00 0.00 0 +ATOM 244 O 1 1 0.806 2.422 1.855 0.00 0.00 0 +ATOM 245 H 1 1 0.751 2.573 2.807 0.00 0.00 0 +ATOM 246 H 1 1 1.590 1.879 1.657 0.00 0.00 0 +ATOM 247 O 1 1 -1.438 1.492 5.034 0.00 0.00 0 +ATOM 248 H 1 1 -2.240 2.006 4.880 0.00 0.00 0 +ATOM 249 H 1 1 -0.691 1.993 4.707 0.00 0.00 0 +ATOM 250 O 1 1 1.074 2.850 4.367 0.00 0.00 0 +ATOM 251 H 1 1 1.151 3.736 4.815 0.00 0.00 0 +ATOM 252 H 1 1 1.843 2.415 4.726 0.00 0.00 0 +ATOM 253 O 1 1 0.934 4.958 1.149 0.00 0.00 0 +ATOM 254 H 1 1 0.860 4.079 1.560 0.00 0.00 0 +ATOM 255 H 1 1 0.068 5.372 1.323 0.00 0.00 0 +ATOM 256 O 1 1 -1.029 6.284 2.029 0.00 0.00 0 +ATOM 257 H 1 1 -1.921 5.895 1.982 0.00 0.00 0 +ATOM 258 H 1 1 -0.936 6.503 2.955 0.00 0.00 0 +ATOM 259 O 1 1 1.304 5.160 5.533 0.00 0.00 0 +ATOM 260 H 1 1 1.504 5.149 6.450 0.00 0.00 0 +ATOM 261 H 1 1 2.058 5.693 5.282 0.00 0.00 0 +ATOM 262 O 1 1 -0.922 6.650 4.617 0.00 0.00 0 +ATOM 263 H 1 1 -1.779 6.244 4.830 0.00 0.00 0 +ATOM 264 H 1 1 -0.382 5.855 4.826 0.00 0.00 0 +ATOM 265 O 1 1 3.421 1.287 1.434 0.00 0.00 0 +ATOM 266 H 1 1 3.540 1.040 0.489 0.00 0.00 0 +ATOM 267 H 1 1 3.294 0.367 1.831 0.00 0.00 0 +ATOM 268 O 1 1 5.754 2.377 2.091 0.00 0.00 0 +ATOM 269 H 1 1 4.971 1.899 1.784 0.00 0.00 0 +ATOM 270 H 1 1 5.707 3.249 1.628 0.00 0.00 0 +ATOM 271 O 1 1 3.473 1.406 5.241 0.00 0.00 0 +ATOM 272 H 1 1 3.660 1.402 6.183 0.00 0.00 0 +ATOM 273 H 1 1 4.296 1.774 4.990 0.00 0.00 0 +ATOM 274 O 1 1 5.808 2.901 4.820 0.00 0.00 0 +ATOM 275 H 1 1 5.766 2.818 3.829 0.00 0.00 0 +ATOM 276 H 1 1 5.871 3.876 4.908 0.00 0.00 0 +ATOM 277 O 1 1 5.626 4.854 1.195 0.00 0.00 0 +ATOM 278 H 1 1 5.857 5.084 0.275 0.00 0.00 0 +ATOM 279 H 1 1 6.450 5.332 1.535 0.00 0.00 0 +ATOM 280 O 1 1 3.413 6.329 1.769 0.00 0.00 0 +ATOM 281 H 1 1 2.630 5.711 1.478 0.00 0.00 0 +ATOM 282 H 1 1 4.077 5.671 1.714 0.00 0.00 0 +ATOM 283 O 1 1 5.585 5.681 5.060 0.00 0.00 0 +ATOM 284 H 1 1 5.600 5.746 6.047 0.00 0.00 0 +ATOM 285 H 1 1 6.512 6.041 4.821 0.00 0.00 0 +ATOM 286 O 1 1 3.322 6.708 4.356 0.00 0.00 0 +ATOM 287 H 1 1 3.311 6.590 3.304 0.00 0.00 0 +ATOM 288 H 1 1 4.337 6.331 4.499 0.00 0.00 0 +END +TITLE Step: 530 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.181 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.333 -6.667 -5.391 0.00 0.00 0 +ATOM 2 H 1 1 -4.666 -6.084 -5.061 0.00 0.00 0 +ATOM 3 H 1 1 -6.130 -6.115 -5.120 0.00 0.00 0 +ATOM 4 O 1 1 -3.227 -4.990 -4.735 0.00 0.00 0 +ATOM 5 H 1 1 -3.079 -5.017 -3.735 0.00 0.00 0 +ATOM 6 H 1 1 -3.169 -4.030 -4.972 0.00 0.00 0 +ATOM 7 O 1 1 -5.237 -6.175 -1.476 0.00 0.00 0 +ATOM 8 H 1 1 -6.175 -5.730 -1.612 0.00 0.00 0 +ATOM 9 H 1 1 -5.373 -6.434 -0.509 0.00 0.00 0 +ATOM 10 O 1 1 -2.920 -4.950 -2.144 0.00 0.00 0 +ATOM 11 H 1 1 -3.732 -5.439 -1.798 0.00 0.00 0 +ATOM 12 H 1 1 -3.055 -4.039 -1.773 0.00 0.00 0 +ATOM 13 O 1 1 -3.608 -2.290 -5.094 0.00 0.00 0 +ATOM 14 H 1 1 -2.669 -1.969 -4.908 0.00 0.00 0 +ATOM 15 H 1 1 -3.643 -2.267 -6.076 0.00 0.00 0 +ATOM 16 O 1 1 -5.948 -1.151 -4.721 0.00 0.00 0 +ATOM 17 H 1 1 -5.082 -1.590 -4.869 0.00 0.00 0 +ATOM 18 H 1 1 -5.750 -1.124 -3.770 0.00 0.00 0 +ATOM 19 O 1 1 -3.494 -2.313 -1.425 0.00 0.00 0 +ATOM 20 H 1 1 -2.601 -1.906 -1.629 0.00 0.00 0 +ATOM 21 H 1 1 -3.406 -2.465 -0.480 0.00 0.00 0 +ATOM 22 O 1 1 -5.646 -1.030 -2.170 0.00 0.00 0 +ATOM 23 H 1 1 -4.787 -1.595 -1.974 0.00 0.00 0 +ATOM 24 H 1 1 -6.282 -1.611 -1.790 0.00 0.00 0 +ATOM 25 O 1 1 -1.383 -6.653 -5.342 0.00 0.00 0 +ATOM 26 H 1 1 -2.129 -6.055 -5.066 0.00 0.00 0 +ATOM 27 H 1 1 -1.313 -6.363 -6.276 0.00 0.00 0 +ATOM 28 O 1 1 0.879 -5.277 -4.681 0.00 0.00 0 +ATOM 29 H 1 1 -0.013 -5.675 -4.815 0.00 0.00 0 +ATOM 30 H 1 1 0.927 -5.191 -3.670 0.00 0.00 0 +ATOM 31 O 1 1 -1.143 -6.780 -1.014 0.00 0.00 0 +ATOM 32 H 1 1 -1.710 -6.091 -1.342 0.00 0.00 0 +ATOM 33 H 1 1 -1.272 -6.713 -0.040 0.00 0.00 0 +ATOM 34 O 1 1 1.157 -5.303 -2.009 0.00 0.00 0 +ATOM 35 H 1 1 0.537 -5.833 -1.539 0.00 0.00 0 +ATOM 36 H 1 1 1.923 -5.662 -1.584 0.00 0.00 0 +ATOM 37 O 1 1 0.967 -2.520 -5.276 0.00 0.00 0 +ATOM 38 H 1 1 1.009 -3.507 -5.158 0.00 0.00 0 +ATOM 39 H 1 1 1.016 -2.542 -6.263 0.00 0.00 0 +ATOM 40 O 1 1 -1.061 -1.153 -4.593 0.00 0.00 0 +ATOM 41 H 1 1 -0.209 -1.527 -4.871 0.00 0.00 0 +ATOM 42 H 1 1 -1.101 -1.234 -3.577 0.00 0.00 0 +ATOM 43 O 1 1 1.281 -2.632 -1.320 0.00 0.00 0 +ATOM 44 H 1 1 1.312 -3.435 -1.838 0.00 0.00 0 +ATOM 45 H 1 1 2.184 -2.267 -1.435 0.00 0.00 0 +ATOM 46 O 1 1 -1.144 -1.558 -1.823 0.00 0.00 0 +ATOM 47 H 1 1 -0.249 -1.973 -1.496 0.00 0.00 0 +ATOM 48 H 1 1 -0.889 -0.624 -1.550 0.00 0.00 0 +ATOM 49 O 1 1 3.435 -6.105 -5.323 0.00 0.00 0 +ATOM 50 H 1 1 2.519 -5.744 -5.242 0.00 0.00 0 +ATOM 51 H 1 1 3.427 -6.241 -6.372 0.00 0.00 0 +ATOM 52 O 1 1 5.857 -5.458 -4.745 0.00 0.00 0 +ATOM 53 H 1 1 4.907 -5.851 -5.019 0.00 0.00 0 +ATOM 54 H 1 1 5.650 -4.555 -4.972 0.00 0.00 0 +ATOM 55 O 1 1 3.482 -6.739 -1.119 0.00 0.00 0 +ATOM 56 H 1 1 3.441 -7.726 -1.407 0.00 0.00 0 +ATOM 57 H 1 1 3.484 -6.848 -0.112 0.00 0.00 0 +ATOM 58 O 1 1 5.706 -5.345 -1.932 0.00 0.00 0 +ATOM 59 H 1 1 5.513 -5.474 -2.893 0.00 0.00 0 +ATOM 60 H 1 1 4.974 -5.845 -1.546 0.00 0.00 0 +ATOM 61 O 1 1 5.567 -2.543 -5.673 0.00 0.00 0 +ATOM 62 H 1 1 6.326 -2.022 -5.448 0.00 0.00 0 +ATOM 63 H 1 1 4.873 -2.037 -5.293 0.00 0.00 0 +ATOM 64 O 1 1 3.522 -1.166 -4.611 0.00 0.00 0 +ATOM 65 H 1 1 2.648 -1.468 -4.756 0.00 0.00 0 +ATOM 66 H 1 1 3.722 -1.590 -3.805 0.00 0.00 0 +ATOM 67 O 1 1 6.056 -2.789 -1.286 0.00 0.00 0 +ATOM 68 H 1 1 6.069 -3.753 -1.532 0.00 0.00 0 +ATOM 69 H 1 1 5.972 -2.795 -0.319 0.00 0.00 0 +ATOM 70 O 1 1 3.757 -1.745 -1.798 0.00 0.00 0 +ATOM 71 H 1 1 4.586 -2.084 -1.687 0.00 0.00 0 +ATOM 72 H 1 1 3.827 -0.848 -1.529 0.00 0.00 0 +ATOM 73 O 1 1 -5.744 1.390 -5.361 0.00 0.00 0 +ATOM 74 H 1 1 -5.875 0.503 -5.117 0.00 0.00 0 +ATOM 75 H 1 1 -5.656 1.343 -6.392 0.00 0.00 0 +ATOM 76 O 1 1 -3.815 2.785 -4.253 0.00 0.00 0 +ATOM 77 H 1 1 -4.608 2.446 -4.707 0.00 0.00 0 +ATOM 78 H 1 1 -3.155 2.201 -4.619 0.00 0.00 0 +ATOM 79 O 1 1 -5.945 1.566 -1.325 0.00 0.00 0 +ATOM 80 H 1 1 -5.913 0.776 -1.914 0.00 0.00 0 +ATOM 81 H 1 1 -6.754 1.999 -1.575 0.00 0.00 0 +ATOM 82 O 1 1 -3.031 2.871 -1.760 0.00 0.00 0 +ATOM 83 H 1 1 -3.346 2.880 -2.695 0.00 0.00 0 +ATOM 84 H 1 1 -3.775 2.406 -1.385 0.00 0.00 0 +ATOM 85 O 1 1 -3.056 5.296 -4.974 0.00 0.00 0 +ATOM 86 H 1 1 -3.465 4.462 -4.571 0.00 0.00 0 +ATOM 87 H 1 1 -3.910 5.733 -4.863 0.00 0.00 0 +ATOM 88 O 1 1 -5.420 6.494 -4.725 0.00 0.00 0 +ATOM 89 H 1 1 -5.508 7.361 -5.153 0.00 0.00 0 +ATOM 90 H 1 1 -5.476 6.721 -3.760 0.00 0.00 0 +ATOM 91 O 1 1 -3.069 5.402 -0.755 0.00 0.00 0 +ATOM 92 H 1 1 -3.036 4.521 -1.241 0.00 0.00 0 +ATOM 93 H 1 1 -2.171 5.713 -1.171 0.00 0.00 0 +ATOM 94 O 1 1 -5.167 6.916 -2.148 0.00 0.00 0 +ATOM 95 H 1 1 -5.022 7.883 -1.966 0.00 0.00 0 +ATOM 96 H 1 1 -4.529 6.566 -1.581 0.00 0.00 0 +ATOM 97 O 1 1 -1.651 1.356 -5.504 0.00 0.00 0 +ATOM 98 H 1 1 -1.582 0.401 -5.186 0.00 0.00 0 +ATOM 99 H 1 1 -1.665 1.221 -6.496 0.00 0.00 0 +ATOM 100 O 1 1 1.103 2.327 -4.766 0.00 0.00 0 +ATOM 101 H 1 1 0.178 2.065 -4.818 0.00 0.00 0 +ATOM 102 H 1 1 1.130 3.330 -4.881 0.00 0.00 0 +ATOM 103 O 1 1 -0.706 1.056 -1.338 0.00 0.00 0 +ATOM 104 H 1 1 -1.421 1.603 -1.610 0.00 0.00 0 +ATOM 105 H 1 1 0.104 1.565 -1.752 0.00 0.00 0 +ATOM 106 O 1 1 1.384 2.319 -2.101 0.00 0.00 0 +ATOM 107 H 1 1 1.366 2.542 -3.023 0.00 0.00 0 +ATOM 108 H 1 1 1.577 3.265 -1.790 0.00 0.00 0 +ATOM 109 O 1 1 1.171 5.085 -5.078 0.00 0.00 0 +ATOM 110 H 1 1 0.455 5.708 -4.919 0.00 0.00 0 +ATOM 111 H 1 1 1.942 5.724 -4.997 0.00 0.00 0 +ATOM 112 O 1 1 -0.833 6.591 -4.376 0.00 0.00 0 +ATOM 113 H 1 1 -1.106 7.486 -4.694 0.00 0.00 0 +ATOM 114 H 1 1 -1.605 6.158 -4.792 0.00 0.00 0 +ATOM 115 O 1 1 1.354 4.952 -1.366 0.00 0.00 0 +ATOM 116 H 1 1 0.461 5.387 -1.529 0.00 0.00 0 +ATOM 117 H 1 1 1.255 4.946 -0.337 0.00 0.00 0 +ATOM 118 O 1 1 -0.852 6.273 -1.704 0.00 0.00 0 +ATOM 119 H 1 1 -0.927 7.295 -1.423 0.00 0.00 0 +ATOM 120 H 1 1 -0.772 6.354 -2.657 0.00 0.00 0 +ATOM 121 O 1 1 3.506 1.544 -5.270 0.00 0.00 0 +ATOM 122 H 1 1 3.499 0.583 -4.976 0.00 0.00 0 +ATOM 123 H 1 1 2.525 1.837 -5.046 0.00 0.00 0 +ATOM 124 O 1 1 5.658 3.014 -4.608 0.00 0.00 0 +ATOM 125 H 1 1 6.324 2.302 -4.777 0.00 0.00 0 +ATOM 126 H 1 1 4.800 2.606 -4.813 0.00 0.00 0 +ATOM 127 O 1 1 3.532 0.884 -1.093 0.00 0.00 0 +ATOM 128 H 1 1 2.692 1.248 -1.420 0.00 0.00 0 +ATOM 129 H 1 1 4.056 1.736 -1.401 0.00 0.00 0 +ATOM 130 O 1 1 5.227 2.958 -1.926 0.00 0.00 0 +ATOM 131 H 1 1 5.381 3.037 -2.881 0.00 0.00 0 +ATOM 132 H 1 1 5.506 3.920 -1.788 0.00 0.00 0 +ATOM 133 O 1 1 5.589 5.523 -5.446 0.00 0.00 0 +ATOM 134 H 1 1 6.380 5.795 -4.932 0.00 0.00 0 +ATOM 135 H 1 1 5.645 4.586 -5.178 0.00 0.00 0 +ATOM 136 O 1 1 3.178 6.622 -4.974 0.00 0.00 0 +ATOM 137 H 1 1 3.382 7.489 -5.313 0.00 0.00 0 +ATOM 138 H 1 1 4.031 6.226 -5.102 0.00 0.00 0 +ATOM 139 O 1 1 5.918 5.368 -1.581 0.00 0.00 0 +ATOM 140 H 1 1 6.638 6.043 -1.636 0.00 0.00 0 +ATOM 141 H 1 1 5.043 5.806 -1.800 0.00 0.00 0 +ATOM 142 O 1 1 3.502 6.482 -1.948 0.00 0.00 0 +ATOM 143 H 1 1 2.751 5.920 -1.582 0.00 0.00 0 +ATOM 144 H 1 1 3.113 6.462 -2.859 0.00 0.00 0 +ATOM 145 O 1 1 -5.779 -6.943 1.007 0.00 0.00 0 +ATOM 146 H 1 1 -6.579 -6.556 1.374 0.00 0.00 0 +ATOM 147 H 1 1 -5.880 -7.818 1.409 0.00 0.00 0 +ATOM 148 O 1 1 -3.423 -5.200 1.678 0.00 0.00 0 +ATOM 149 H 1 1 -4.212 -5.699 1.478 0.00 0.00 0 +ATOM 150 H 1 1 -2.613 -5.814 1.699 0.00 0.00 0 +ATOM 151 O 1 1 -5.626 -6.324 4.979 0.00 0.00 0 +ATOM 152 H 1 1 -5.614 -6.313 6.002 0.00 0.00 0 +ATOM 153 H 1 1 -6.404 -5.766 4.706 0.00 0.00 0 +ATOM 154 O 1 1 -3.569 -4.963 4.373 0.00 0.00 0 +ATOM 155 H 1 1 -3.418 -5.039 3.391 0.00 0.00 0 +ATOM 156 H 1 1 -4.354 -5.458 4.566 0.00 0.00 0 +ATOM 157 O 1 1 -3.675 -2.628 1.372 0.00 0.00 0 +ATOM 158 H 1 1 -3.287 -3.532 1.437 0.00 0.00 0 +ATOM 159 H 1 1 -3.043 -2.215 1.974 0.00 0.00 0 +ATOM 160 O 1 1 -5.916 -1.413 1.897 0.00 0.00 0 +ATOM 161 H 1 1 -5.127 -1.878 1.667 0.00 0.00 0 +ATOM 162 H 1 1 -5.669 -0.489 1.737 0.00 0.00 0 +ATOM 163 O 1 1 -3.399 -2.527 5.394 0.00 0.00 0 +ATOM 164 H 1 1 -3.379 -3.365 4.860 0.00 0.00 0 +ATOM 165 H 1 1 -2.432 -2.257 5.267 0.00 0.00 0 +ATOM 166 O 1 1 -5.866 -1.572 4.461 0.00 0.00 0 +ATOM 167 H 1 1 -5.870 -1.525 3.497 0.00 0.00 0 +ATOM 168 H 1 1 -4.884 -1.717 4.783 0.00 0.00 0 +ATOM 169 O 1 1 -1.396 -6.664 1.683 0.00 0.00 0 +ATOM 170 H 1 1 -0.509 -6.329 1.851 0.00 0.00 0 +ATOM 171 H 1 1 -1.197 -7.643 1.666 0.00 0.00 0 +ATOM 172 O 1 1 1.047 -5.429 2.046 0.00 0.00 0 +ATOM 173 H 1 1 1.069 -5.503 3.050 0.00 0.00 0 +ATOM 174 H 1 1 1.976 -5.837 1.807 0.00 0.00 0 +ATOM 175 O 1 1 -1.292 -6.110 5.165 0.00 0.00 0 +ATOM 176 H 1 1 -2.127 -5.778 4.916 0.00 0.00 0 +ATOM 177 H 1 1 -1.175 -7.027 4.978 0.00 0.00 0 +ATOM 178 O 1 1 1.130 -5.300 4.601 0.00 0.00 0 +ATOM 179 H 1 1 0.185 -5.543 4.849 0.00 0.00 0 +ATOM 180 H 1 1 1.065 -4.365 4.819 0.00 0.00 0 +ATOM 181 O 1 1 0.865 -2.664 1.294 0.00 0.00 0 +ATOM 182 H 1 1 1.124 -2.573 0.265 0.00 0.00 0 +ATOM 183 H 1 1 1.143 -3.630 1.563 0.00 0.00 0 +ATOM 184 O 1 1 -1.267 -1.547 2.217 0.00 0.00 0 +ATOM 185 H 1 1 -0.471 -1.989 1.922 0.00 0.00 0 +ATOM 186 H 1 1 -1.236 -0.755 1.666 0.00 0.00 0 +ATOM 187 O 1 1 0.863 -2.759 5.309 0.00 0.00 0 +ATOM 188 H 1 1 0.252 -2.026 5.057 0.00 0.00 0 +ATOM 189 H 1 1 1.633 -2.091 5.116 0.00 0.00 0 +ATOM 190 O 1 1 -0.997 -1.104 4.710 0.00 0.00 0 +ATOM 191 H 1 1 -1.071 -1.240 3.715 0.00 0.00 0 +ATOM 192 H 1 1 -1.190 -0.170 4.829 0.00 0.00 0 +ATOM 193 O 1 1 3.367 -6.725 1.420 0.00 0.00 0 +ATOM 194 H 1 1 4.255 -6.316 1.681 0.00 0.00 0 +ATOM 195 H 1 1 3.447 -7.748 1.618 0.00 0.00 0 +ATOM 196 O 1 1 5.766 -5.565 2.016 0.00 0.00 0 +ATOM 197 H 1 1 5.824 -5.489 2.982 0.00 0.00 0 +ATOM 198 H 1 1 5.577 -4.607 1.711 0.00 0.00 0 +ATOM 199 O 1 1 3.480 -6.451 5.262 0.00 0.00 0 +ATOM 200 H 1 1 2.614 -6.103 5.043 0.00 0.00 0 +ATOM 201 H 1 1 3.438 -7.348 4.796 0.00 0.00 0 +ATOM 202 O 1 1 5.804 -4.948 4.680 0.00 0.00 0 +ATOM 203 H 1 1 4.930 -5.390 4.843 0.00 0.00 0 +ATOM 204 H 1 1 5.540 -3.958 4.820 0.00 0.00 0 +ATOM 205 O 1 1 5.572 -2.974 1.407 0.00 0.00 0 +ATOM 206 H 1 1 6.327 -2.388 1.802 0.00 0.00 0 +ATOM 207 H 1 1 4.767 -2.431 1.440 0.00 0.00 0 +ATOM 208 O 1 1 3.096 -1.255 2.143 0.00 0.00 0 +ATOM 209 H 1 1 2.361 -1.861 1.807 0.00 0.00 0 +ATOM 210 H 1 1 2.903 -1.279 3.137 0.00 0.00 0 +ATOM 211 O 1 1 5.358 -2.437 5.024 0.00 0.00 0 +ATOM 212 H 1 1 5.485 -2.495 6.050 0.00 0.00 0 +ATOM 213 H 1 1 6.242 -2.042 4.798 0.00 0.00 0 +ATOM 214 O 1 1 2.813 -1.225 4.715 0.00 0.00 0 +ATOM 215 H 1 1 3.695 -1.743 4.773 0.00 0.00 0 +ATOM 216 H 1 1 3.123 -0.272 4.872 0.00 0.00 0 +ATOM 217 O 1 1 -5.558 1.188 1.343 0.00 0.00 0 +ATOM 218 H 1 1 -5.798 1.208 0.390 0.00 0.00 0 +ATOM 219 H 1 1 -6.381 1.694 1.671 0.00 0.00 0 +ATOM 220 O 1 1 -3.335 2.361 2.062 0.00 0.00 0 +ATOM 221 H 1 1 -4.152 1.865 1.848 0.00 0.00 0 +ATOM 222 H 1 1 -2.632 1.785 1.709 0.00 0.00 0 +ATOM 223 O 1 1 -5.594 1.139 5.157 0.00 0.00 0 +ATOM 224 H 1 1 -5.778 0.287 4.764 0.00 0.00 0 +ATOM 225 H 1 1 -6.428 1.636 5.039 0.00 0.00 0 +ATOM 226 O 1 1 -3.610 2.863 4.615 0.00 0.00 0 +ATOM 227 H 1 1 -3.346 2.700 3.623 0.00 0.00 0 +ATOM 228 H 1 1 -4.296 2.223 4.725 0.00 0.00 0 +ATOM 229 O 1 1 -3.564 5.051 1.701 0.00 0.00 0 +ATOM 230 H 1 1 -3.322 5.110 0.769 0.00 0.00 0 +ATOM 231 H 1 1 -3.713 4.102 1.853 0.00 0.00 0 +ATOM 232 O 1 1 -5.787 6.272 2.120 0.00 0.00 0 +ATOM 233 H 1 1 -4.907 6.017 1.776 0.00 0.00 0 +ATOM 234 H 1 1 -5.477 6.300 3.071 0.00 0.00 0 +ATOM 235 O 1 1 -3.153 5.349 5.561 0.00 0.00 0 +ATOM 236 H 1 1 -3.069 5.125 6.513 0.00 0.00 0 +ATOM 237 H 1 1 -3.423 4.445 5.268 0.00 0.00 0 +ATOM 238 O 1 1 -5.376 6.527 4.751 0.00 0.00 0 +ATOM 239 H 1 1 -5.363 7.458 4.844 0.00 0.00 0 +ATOM 240 H 1 1 -4.562 6.067 5.094 0.00 0.00 0 +ATOM 241 O 1 1 -1.155 0.824 1.138 0.00 0.00 0 +ATOM 242 H 1 1 -0.845 0.994 0.188 0.00 0.00 0 +ATOM 243 H 1 1 -0.350 1.508 1.503 0.00 0.00 0 +ATOM 244 O 1 1 0.816 2.418 1.873 0.00 0.00 0 +ATOM 245 H 1 1 0.718 2.574 2.946 0.00 0.00 0 +ATOM 246 H 1 1 1.595 1.960 1.734 0.00 0.00 0 +ATOM 247 O 1 1 -1.456 1.465 5.063 0.00 0.00 0 +ATOM 248 H 1 1 -2.264 2.001 4.945 0.00 0.00 0 +ATOM 249 H 1 1 -0.659 1.953 4.775 0.00 0.00 0 +ATOM 250 O 1 1 1.069 2.845 4.377 0.00 0.00 0 +ATOM 251 H 1 1 1.114 3.724 4.835 0.00 0.00 0 +ATOM 252 H 1 1 1.888 2.423 4.717 0.00 0.00 0 +ATOM 253 O 1 1 0.946 4.962 1.150 0.00 0.00 0 +ATOM 254 H 1 1 0.811 4.046 1.560 0.00 0.00 0 +ATOM 255 H 1 1 0.011 5.459 1.377 0.00 0.00 0 +ATOM 256 O 1 1 -1.033 6.307 2.034 0.00 0.00 0 +ATOM 257 H 1 1 -1.932 5.911 1.999 0.00 0.00 0 +ATOM 258 H 1 1 -0.989 6.553 2.958 0.00 0.00 0 +ATOM 259 O 1 1 1.292 5.148 5.544 0.00 0.00 0 +ATOM 260 H 1 1 1.460 5.113 6.502 0.00 0.00 0 +ATOM 261 H 1 1 2.084 5.682 5.347 0.00 0.00 0 +ATOM 262 O 1 1 -0.913 6.649 4.633 0.00 0.00 0 +ATOM 263 H 1 1 -1.764 6.322 4.875 0.00 0.00 0 +ATOM 264 H 1 1 -0.448 5.907 4.903 0.00 0.00 0 +ATOM 265 O 1 1 3.437 1.291 1.441 0.00 0.00 0 +ATOM 266 H 1 1 3.512 0.993 0.506 0.00 0.00 0 +ATOM 267 H 1 1 3.298 0.423 1.791 0.00 0.00 0 +ATOM 268 O 1 1 5.755 2.386 2.095 0.00 0.00 0 +ATOM 269 H 1 1 4.935 1.899 1.841 0.00 0.00 0 +ATOM 270 H 1 1 5.729 3.269 1.625 0.00 0.00 0 +ATOM 271 O 1 1 3.477 1.425 5.262 0.00 0.00 0 +ATOM 272 H 1 1 3.659 1.343 6.251 0.00 0.00 0 +ATOM 273 H 1 1 4.322 1.823 5.024 0.00 0.00 0 +ATOM 274 O 1 1 5.806 2.899 4.825 0.00 0.00 0 +ATOM 275 H 1 1 5.746 2.833 3.811 0.00 0.00 0 +ATOM 276 H 1 1 5.962 3.835 4.963 0.00 0.00 0 +ATOM 277 O 1 1 5.629 4.832 1.189 0.00 0.00 0 +ATOM 278 H 1 1 5.836 5.057 0.272 0.00 0.00 0 +ATOM 279 H 1 1 6.416 5.341 1.529 0.00 0.00 0 +ATOM 280 O 1 1 3.417 6.305 1.787 0.00 0.00 0 +ATOM 281 H 1 1 2.693 5.743 1.492 0.00 0.00 0 +ATOM 282 H 1 1 4.112 5.613 1.654 0.00 0.00 0 +ATOM 283 O 1 1 5.590 5.703 5.087 0.00 0.00 0 +ATOM 284 H 1 1 5.663 5.698 6.095 0.00 0.00 0 +ATOM 285 H 1 1 6.454 6.043 4.875 0.00 0.00 0 +ATOM 286 O 1 1 3.327 6.698 4.359 0.00 0.00 0 +ATOM 287 H 1 1 3.295 6.616 3.288 0.00 0.00 0 +ATOM 288 H 1 1 4.241 6.372 4.607 0.00 0.00 0 +END +TITLE Step: 540 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.223 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.321 -6.674 -5.423 0.00 0.00 0 +ATOM 2 H 1 1 -4.610 -6.110 -5.042 0.00 0.00 0 +ATOM 3 H 1 1 -6.173 -6.148 -5.118 0.00 0.00 0 +ATOM 4 O 1 1 -3.238 -5.005 -4.738 0.00 0.00 0 +ATOM 5 H 1 1 -3.107 -4.956 -3.792 0.00 0.00 0 +ATOM 6 H 1 1 -3.237 -4.058 -4.976 0.00 0.00 0 +ATOM 7 O 1 1 -5.226 -6.175 -1.472 0.00 0.00 0 +ATOM 8 H 1 1 -6.105 -5.792 -1.582 0.00 0.00 0 +ATOM 9 H 1 1 -5.349 -6.427 -0.562 0.00 0.00 0 +ATOM 10 O 1 1 -2.921 -4.939 -2.152 0.00 0.00 0 +ATOM 11 H 1 1 -3.755 -5.464 -1.865 0.00 0.00 0 +ATOM 12 H 1 1 -3.089 -4.061 -1.843 0.00 0.00 0 +ATOM 13 O 1 1 -3.616 -2.292 -5.118 0.00 0.00 0 +ATOM 14 H 1 1 -2.711 -2.024 -4.901 0.00 0.00 0 +ATOM 15 H 1 1 -3.634 -2.235 -6.058 0.00 0.00 0 +ATOM 16 O 1 1 -5.936 -1.155 -4.726 0.00 0.00 0 +ATOM 17 H 1 1 -5.103 -1.588 -4.912 0.00 0.00 0 +ATOM 18 H 1 1 -5.702 -1.135 -3.699 0.00 0.00 0 +ATOM 19 O 1 1 -3.508 -2.302 -1.429 0.00 0.00 0 +ATOM 20 H 1 1 -2.597 -1.955 -1.654 0.00 0.00 0 +ATOM 21 H 1 1 -3.447 -2.517 -0.469 0.00 0.00 0 +ATOM 22 O 1 1 -5.634 -1.027 -2.166 0.00 0.00 0 +ATOM 23 H 1 1 -4.795 -1.539 -1.999 0.00 0.00 0 +ATOM 24 H 1 1 -6.351 -1.656 -1.832 0.00 0.00 0 +ATOM 25 O 1 1 -1.385 -6.638 -5.360 0.00 0.00 0 +ATOM 26 H 1 1 -2.177 -6.096 -5.126 0.00 0.00 0 +ATOM 27 H 1 1 -1.346 -6.432 -6.328 0.00 0.00 0 +ATOM 28 O 1 1 0.888 -5.299 -4.694 0.00 0.00 0 +ATOM 29 H 1 1 0.048 -5.689 -4.830 0.00 0.00 0 +ATOM 30 H 1 1 0.985 -5.181 -3.740 0.00 0.00 0 +ATOM 31 O 1 1 -1.142 -6.785 -1.027 0.00 0.00 0 +ATOM 32 H 1 1 -1.766 -6.086 -1.341 0.00 0.00 0 +ATOM 33 H 1 1 -1.254 -6.716 0.003 0.00 0.00 0 +ATOM 34 O 1 1 1.167 -5.304 -2.019 0.00 0.00 0 +ATOM 35 H 1 1 0.503 -5.829 -1.488 0.00 0.00 0 +ATOM 36 H 1 1 2.028 -5.698 -1.592 0.00 0.00 0 +ATOM 37 O 1 1 0.960 -2.502 -5.291 0.00 0.00 0 +ATOM 38 H 1 1 1.004 -3.501 -5.119 0.00 0.00 0 +ATOM 39 H 1 1 1.019 -2.605 -6.281 0.00 0.00 0 +ATOM 40 O 1 1 -1.076 -1.155 -4.607 0.00 0.00 0 +ATOM 41 H 1 1 -0.198 -1.514 -4.871 0.00 0.00 0 +ATOM 42 H 1 1 -1.163 -1.218 -3.593 0.00 0.00 0 +ATOM 43 O 1 1 1.274 -2.633 -1.309 0.00 0.00 0 +ATOM 44 H 1 1 1.298 -3.473 -1.862 0.00 0.00 0 +ATOM 45 H 1 1 2.230 -2.310 -1.445 0.00 0.00 0 +ATOM 46 O 1 1 -1.138 -1.568 -1.817 0.00 0.00 0 +ATOM 47 H 1 1 -0.282 -2.002 -1.543 0.00 0.00 0 +ATOM 48 H 1 1 -0.932 -0.651 -1.534 0.00 0.00 0 +ATOM 49 O 1 1 3.432 -6.101 -5.351 0.00 0.00 0 +ATOM 50 H 1 1 2.551 -5.744 -5.259 0.00 0.00 0 +ATOM 51 H 1 1 3.428 -6.199 -6.344 0.00 0.00 0 +ATOM 52 O 1 1 5.859 -5.452 -4.769 0.00 0.00 0 +ATOM 53 H 1 1 4.962 -5.804 -4.999 0.00 0.00 0 +ATOM 54 H 1 1 5.593 -4.498 -4.936 0.00 0.00 0 +ATOM 55 O 1 1 3.469 -6.744 -1.116 0.00 0.00 0 +ATOM 56 H 1 1 3.462 -7.652 -1.384 0.00 0.00 0 +ATOM 57 H 1 1 3.476 -6.824 -0.145 0.00 0.00 0 +ATOM 58 O 1 1 5.704 -5.341 -1.935 0.00 0.00 0 +ATOM 59 H 1 1 5.551 -5.487 -2.897 0.00 0.00 0 +ATOM 60 H 1 1 4.962 -5.879 -1.554 0.00 0.00 0 +ATOM 61 O 1 1 5.563 -2.527 -5.707 0.00 0.00 0 +ATOM 62 H 1 1 6.323 -2.009 -5.434 0.00 0.00 0 +ATOM 63 H 1 1 4.833 -2.021 -5.306 0.00 0.00 0 +ATOM 64 O 1 1 3.515 -1.166 -4.634 0.00 0.00 0 +ATOM 65 H 1 1 2.537 -1.452 -4.825 0.00 0.00 0 +ATOM 66 H 1 1 3.733 -1.622 -3.845 0.00 0.00 0 +ATOM 67 O 1 1 6.052 -2.785 -1.281 0.00 0.00 0 +ATOM 68 H 1 1 6.139 -3.768 -1.464 0.00 0.00 0 +ATOM 69 H 1 1 5.993 -2.724 -0.334 0.00 0.00 0 +ATOM 70 O 1 1 3.766 -1.753 -1.807 0.00 0.00 0 +ATOM 71 H 1 1 4.720 -2.105 -1.723 0.00 0.00 0 +ATOM 72 H 1 1 3.882 -0.841 -1.499 0.00 0.00 0 +ATOM 73 O 1 1 -5.738 1.413 -5.376 0.00 0.00 0 +ATOM 74 H 1 1 -5.864 0.441 -5.172 0.00 0.00 0 +ATOM 75 H 1 1 -5.688 1.418 -6.320 0.00 0.00 0 +ATOM 76 O 1 1 -3.823 2.769 -4.264 0.00 0.00 0 +ATOM 77 H 1 1 -4.559 2.455 -4.755 0.00 0.00 0 +ATOM 78 H 1 1 -3.104 2.213 -4.609 0.00 0.00 0 +ATOM 79 O 1 1 -5.955 1.564 -1.319 0.00 0.00 0 +ATOM 80 H 1 1 -5.882 0.771 -1.890 0.00 0.00 0 +ATOM 81 H 1 1 -6.750 1.997 -1.605 0.00 0.00 0 +ATOM 82 O 1 1 -3.030 2.877 -1.769 0.00 0.00 0 +ATOM 83 H 1 1 -3.254 2.929 -2.684 0.00 0.00 0 +ATOM 84 H 1 1 -3.770 2.405 -1.379 0.00 0.00 0 +ATOM 85 O 1 1 -3.044 5.296 -5.001 0.00 0.00 0 +ATOM 86 H 1 1 -3.451 4.418 -4.668 0.00 0.00 0 +ATOM 87 H 1 1 -3.975 5.787 -4.920 0.00 0.00 0 +ATOM 88 O 1 1 -5.434 6.475 -4.728 0.00 0.00 0 +ATOM 89 H 1 1 -5.536 7.485 -5.157 0.00 0.00 0 +ATOM 90 H 1 1 -5.447 6.753 -3.754 0.00 0.00 0 +ATOM 91 O 1 1 -3.057 5.406 -0.760 0.00 0.00 0 +ATOM 92 H 1 1 -3.059 4.530 -1.202 0.00 0.00 0 +ATOM 93 H 1 1 -2.115 5.733 -1.124 0.00 0.00 0 +ATOM 94 O 1 1 -5.179 6.902 -2.166 0.00 0.00 0 +ATOM 95 H 1 1 -5.045 7.889 -1.979 0.00 0.00 0 +ATOM 96 H 1 1 -4.448 6.596 -1.528 0.00 0.00 0 +ATOM 97 O 1 1 -1.643 1.355 -5.515 0.00 0.00 0 +ATOM 98 H 1 1 -1.562 0.399 -5.174 0.00 0.00 0 +ATOM 99 H 1 1 -1.661 1.179 -6.550 0.00 0.00 0 +ATOM 100 O 1 1 1.088 2.333 -4.782 0.00 0.00 0 +ATOM 101 H 1 1 0.163 2.075 -4.880 0.00 0.00 0 +ATOM 102 H 1 1 1.123 3.359 -4.964 0.00 0.00 0 +ATOM 103 O 1 1 -0.704 1.064 -1.348 0.00 0.00 0 +ATOM 104 H 1 1 -1.478 1.641 -1.588 0.00 0.00 0 +ATOM 105 H 1 1 0.088 1.597 -1.705 0.00 0.00 0 +ATOM 106 O 1 1 1.376 2.323 -2.099 0.00 0.00 0 +ATOM 107 H 1 1 1.371 2.585 -3.007 0.00 0.00 0 +ATOM 108 H 1 1 1.559 3.241 -1.681 0.00 0.00 0 +ATOM 109 O 1 1 1.187 5.093 -5.112 0.00 0.00 0 +ATOM 110 H 1 1 0.474 5.677 -4.897 0.00 0.00 0 +ATOM 111 H 1 1 1.948 5.673 -5.013 0.00 0.00 0 +ATOM 112 O 1 1 -0.827 6.602 -4.389 0.00 0.00 0 +ATOM 113 H 1 1 -1.093 7.450 -4.681 0.00 0.00 0 +ATOM 114 H 1 1 -1.598 6.196 -4.829 0.00 0.00 0 +ATOM 115 O 1 1 1.353 4.948 -1.360 0.00 0.00 0 +ATOM 116 H 1 1 0.435 5.348 -1.553 0.00 0.00 0 +ATOM 117 H 1 1 1.260 4.967 -0.299 0.00 0.00 0 +ATOM 118 O 1 1 -0.844 6.268 -1.695 0.00 0.00 0 +ATOM 119 H 1 1 -0.880 7.275 -1.432 0.00 0.00 0 +ATOM 120 H 1 1 -0.774 6.428 -2.703 0.00 0.00 0 +ATOM 121 O 1 1 3.502 1.547 -5.294 0.00 0.00 0 +ATOM 122 H 1 1 3.581 0.594 -4.942 0.00 0.00 0 +ATOM 123 H 1 1 2.577 1.851 -5.103 0.00 0.00 0 +ATOM 124 O 1 1 5.661 3.011 -4.618 0.00 0.00 0 +ATOM 125 H 1 1 6.305 2.304 -4.850 0.00 0.00 0 +ATOM 126 H 1 1 4.810 2.582 -4.905 0.00 0.00 0 +ATOM 127 O 1 1 3.533 0.900 -1.097 0.00 0.00 0 +ATOM 128 H 1 1 2.623 1.176 -1.428 0.00 0.00 0 +ATOM 129 H 1 1 4.045 1.748 -1.385 0.00 0.00 0 +ATOM 130 O 1 1 5.223 2.942 -1.937 0.00 0.00 0 +ATOM 131 H 1 1 5.367 3.021 -2.934 0.00 0.00 0 +ATOM 132 H 1 1 5.437 3.887 -1.750 0.00 0.00 0 +ATOM 133 O 1 1 5.588 5.526 -5.465 0.00 0.00 0 +ATOM 134 H 1 1 6.320 5.805 -4.936 0.00 0.00 0 +ATOM 135 H 1 1 5.646 4.547 -5.241 0.00 0.00 0 +ATOM 136 O 1 1 3.182 6.635 -4.989 0.00 0.00 0 +ATOM 137 H 1 1 3.382 7.534 -5.317 0.00 0.00 0 +ATOM 138 H 1 1 3.997 6.195 -5.161 0.00 0.00 0 +ATOM 139 O 1 1 5.912 5.348 -1.594 0.00 0.00 0 +ATOM 140 H 1 1 6.602 6.005 -1.732 0.00 0.00 0 +ATOM 141 H 1 1 5.106 5.796 -1.794 0.00 0.00 0 +ATOM 142 O 1 1 3.503 6.464 -1.952 0.00 0.00 0 +ATOM 143 H 1 1 2.786 5.904 -1.542 0.00 0.00 0 +ATOM 144 H 1 1 3.143 6.526 -2.833 0.00 0.00 0 +ATOM 145 O 1 1 -5.781 -6.953 1.014 0.00 0.00 0 +ATOM 146 H 1 1 -6.608 -6.574 1.356 0.00 0.00 0 +ATOM 147 H 1 1 -5.881 -7.885 1.469 0.00 0.00 0 +ATOM 148 O 1 1 -3.404 -5.166 1.688 0.00 0.00 0 +ATOM 149 H 1 1 -4.214 -5.719 1.515 0.00 0.00 0 +ATOM 150 H 1 1 -2.647 -5.860 1.680 0.00 0.00 0 +ATOM 151 O 1 1 -5.615 -6.329 5.007 0.00 0.00 0 +ATOM 152 H 1 1 -5.625 -6.322 5.946 0.00 0.00 0 +ATOM 153 H 1 1 -6.465 -5.705 4.791 0.00 0.00 0 +ATOM 154 O 1 1 -3.552 -4.941 4.371 0.00 0.00 0 +ATOM 155 H 1 1 -3.449 -4.981 3.422 0.00 0.00 0 +ATOM 156 H 1 1 -4.356 -5.462 4.590 0.00 0.00 0 +ATOM 157 O 1 1 -3.667 -2.634 1.372 0.00 0.00 0 +ATOM 158 H 1 1 -3.303 -3.565 1.363 0.00 0.00 0 +ATOM 159 H 1 1 -3.062 -2.117 1.898 0.00 0.00 0 +ATOM 160 O 1 1 -5.932 -1.421 1.924 0.00 0.00 0 +ATOM 161 H 1 1 -5.120 -1.899 1.572 0.00 0.00 0 +ATOM 162 H 1 1 -5.677 -0.520 1.756 0.00 0.00 0 +ATOM 163 O 1 1 -3.404 -2.536 5.405 0.00 0.00 0 +ATOM 164 H 1 1 -3.447 -3.359 4.903 0.00 0.00 0 +ATOM 165 H 1 1 -2.420 -2.296 5.304 0.00 0.00 0 +ATOM 166 O 1 1 -5.869 -1.582 4.464 0.00 0.00 0 +ATOM 167 H 1 1 -5.775 -1.485 3.477 0.00 0.00 0 +ATOM 168 H 1 1 -4.908 -1.731 4.804 0.00 0.00 0 +ATOM 169 O 1 1 -1.397 -6.665 1.660 0.00 0.00 0 +ATOM 170 H 1 1 -0.495 -6.305 1.852 0.00 0.00 0 +ATOM 171 H 1 1 -1.220 -7.625 1.669 0.00 0.00 0 +ATOM 172 O 1 1 1.063 -5.420 2.043 0.00 0.00 0 +ATOM 173 H 1 1 1.029 -5.420 3.041 0.00 0.00 0 +ATOM 174 H 1 1 1.956 -5.838 1.826 0.00 0.00 0 +ATOM 175 O 1 1 -1.277 -6.110 5.184 0.00 0.00 0 +ATOM 176 H 1 1 -2.174 -5.797 4.896 0.00 0.00 0 +ATOM 177 H 1 1 -1.234 -7.074 4.938 0.00 0.00 0 +ATOM 178 O 1 1 1.138 -5.300 4.610 0.00 0.00 0 +ATOM 179 H 1 1 0.228 -5.479 4.923 0.00 0.00 0 +ATOM 180 H 1 1 1.064 -4.355 4.886 0.00 0.00 0 +ATOM 181 O 1 1 0.871 -2.661 1.283 0.00 0.00 0 +ATOM 182 H 1 1 1.030 -2.577 0.270 0.00 0.00 0 +ATOM 183 H 1 1 1.024 -3.537 1.557 0.00 0.00 0 +ATOM 184 O 1 1 -1.271 -1.544 2.218 0.00 0.00 0 +ATOM 185 H 1 1 -0.443 -2.014 2.013 0.00 0.00 0 +ATOM 186 H 1 1 -1.243 -0.746 1.682 0.00 0.00 0 +ATOM 187 O 1 1 0.862 -2.756 5.330 0.00 0.00 0 +ATOM 188 H 1 1 0.168 -2.033 5.072 0.00 0.00 0 +ATOM 189 H 1 1 1.638 -2.101 5.174 0.00 0.00 0 +ATOM 190 O 1 1 -0.986 -1.092 4.735 0.00 0.00 0 +ATOM 191 H 1 1 -1.089 -1.252 3.690 0.00 0.00 0 +ATOM 192 H 1 1 -1.166 -0.171 4.880 0.00 0.00 0 +ATOM 193 O 1 1 3.379 -6.739 1.422 0.00 0.00 0 +ATOM 194 H 1 1 4.240 -6.398 1.674 0.00 0.00 0 +ATOM 195 H 1 1 3.465 -7.664 1.628 0.00 0.00 0 +ATOM 196 O 1 1 5.755 -5.572 2.034 0.00 0.00 0 +ATOM 197 H 1 1 5.782 -5.467 3.022 0.00 0.00 0 +ATOM 198 H 1 1 5.612 -4.616 1.729 0.00 0.00 0 +ATOM 199 O 1 1 3.478 -6.451 5.281 0.00 0.00 0 +ATOM 200 H 1 1 2.602 -6.072 5.088 0.00 0.00 0 +ATOM 201 H 1 1 3.418 -7.316 4.785 0.00 0.00 0 +ATOM 202 O 1 1 5.810 -4.957 4.684 0.00 0.00 0 +ATOM 203 H 1 1 4.975 -5.362 4.918 0.00 0.00 0 +ATOM 204 H 1 1 5.510 -3.978 4.799 0.00 0.00 0 +ATOM 205 O 1 1 5.552 -2.981 1.398 0.00 0.00 0 +ATOM 206 H 1 1 6.342 -2.375 1.858 0.00 0.00 0 +ATOM 207 H 1 1 4.791 -2.383 1.428 0.00 0.00 0 +ATOM 208 O 1 1 3.084 -1.261 2.146 0.00 0.00 0 +ATOM 209 H 1 1 2.387 -1.842 1.850 0.00 0.00 0 +ATOM 210 H 1 1 2.935 -1.265 3.152 0.00 0.00 0 +ATOM 211 O 1 1 5.357 -2.451 5.055 0.00 0.00 0 +ATOM 212 H 1 1 5.470 -2.489 5.992 0.00 0.00 0 +ATOM 213 H 1 1 6.254 -2.055 4.825 0.00 0.00 0 +ATOM 214 O 1 1 2.805 -1.229 4.725 0.00 0.00 0 +ATOM 215 H 1 1 3.604 -1.784 4.786 0.00 0.00 0 +ATOM 216 H 1 1 3.187 -0.311 4.942 0.00 0.00 0 +ATOM 217 O 1 1 -5.557 1.192 1.344 0.00 0.00 0 +ATOM 218 H 1 1 -5.784 1.193 0.365 0.00 0.00 0 +ATOM 219 H 1 1 -6.288 1.717 1.608 0.00 0.00 0 +ATOM 220 O 1 1 -3.338 2.355 2.072 0.00 0.00 0 +ATOM 221 H 1 1 -4.167 1.874 1.864 0.00 0.00 0 +ATOM 222 H 1 1 -2.643 1.772 1.680 0.00 0.00 0 +ATOM 223 O 1 1 -5.603 1.136 5.186 0.00 0.00 0 +ATOM 224 H 1 1 -5.780 0.245 4.811 0.00 0.00 0 +ATOM 225 H 1 1 -6.406 1.631 5.042 0.00 0.00 0 +ATOM 226 O 1 1 -3.604 2.869 4.632 0.00 0.00 0 +ATOM 227 H 1 1 -3.378 2.718 3.646 0.00 0.00 0 +ATOM 228 H 1 1 -4.232 2.170 4.774 0.00 0.00 0 +ATOM 229 O 1 1 -3.561 5.061 1.709 0.00 0.00 0 +ATOM 230 H 1 1 -3.331 5.113 0.731 0.00 0.00 0 +ATOM 231 H 1 1 -3.718 4.095 1.872 0.00 0.00 0 +ATOM 232 O 1 1 -5.780 6.279 2.135 0.00 0.00 0 +ATOM 233 H 1 1 -4.866 5.956 1.858 0.00 0.00 0 +ATOM 234 H 1 1 -5.486 6.330 3.012 0.00 0.00 0 +ATOM 235 O 1 1 -3.161 5.351 5.577 0.00 0.00 0 +ATOM 236 H 1 1 -3.089 5.229 6.571 0.00 0.00 0 +ATOM 237 H 1 1 -3.353 4.414 5.262 0.00 0.00 0 +ATOM 238 O 1 1 -5.388 6.519 4.766 0.00 0.00 0 +ATOM 239 H 1 1 -5.477 7.458 4.956 0.00 0.00 0 +ATOM 240 H 1 1 -4.575 6.179 5.109 0.00 0.00 0 +ATOM 241 O 1 1 -1.146 0.832 1.132 0.00 0.00 0 +ATOM 242 H 1 1 -0.871 0.937 0.182 0.00 0.00 0 +ATOM 243 H 1 1 -0.415 1.470 1.409 0.00 0.00 0 +ATOM 244 O 1 1 0.814 2.416 1.896 0.00 0.00 0 +ATOM 245 H 1 1 0.766 2.564 2.996 0.00 0.00 0 +ATOM 246 H 1 1 1.741 1.989 1.817 0.00 0.00 0 +ATOM 247 O 1 1 -1.471 1.434 5.089 0.00 0.00 0 +ATOM 248 H 1 1 -2.267 2.052 4.997 0.00 0.00 0 +ATOM 249 H 1 1 -0.655 1.947 4.842 0.00 0.00 0 +ATOM 250 O 1 1 1.062 2.838 4.385 0.00 0.00 0 +ATOM 251 H 1 1 1.068 3.731 4.865 0.00 0.00 0 +ATOM 252 H 1 1 1.924 2.436 4.712 0.00 0.00 0 +ATOM 253 O 1 1 0.953 4.968 1.150 0.00 0.00 0 +ATOM 254 H 1 1 0.775 4.049 1.525 0.00 0.00 0 +ATOM 255 H 1 1 0.067 5.512 1.448 0.00 0.00 0 +ATOM 256 O 1 1 -1.041 6.330 2.032 0.00 0.00 0 +ATOM 257 H 1 1 -1.928 5.930 2.017 0.00 0.00 0 +ATOM 258 H 1 1 -1.032 6.596 3.032 0.00 0.00 0 +ATOM 259 O 1 1 1.281 5.136 5.548 0.00 0.00 0 +ATOM 260 H 1 1 1.367 5.065 6.579 0.00 0.00 0 +ATOM 261 H 1 1 2.096 5.675 5.355 0.00 0.00 0 +ATOM 262 O 1 1 -0.908 6.654 4.642 0.00 0.00 0 +ATOM 263 H 1 1 -1.817 6.375 4.970 0.00 0.00 0 +ATOM 264 H 1 1 -0.413 5.896 5.011 0.00 0.00 0 +ATOM 265 O 1 1 3.450 1.297 1.445 0.00 0.00 0 +ATOM 266 H 1 1 3.477 0.974 0.501 0.00 0.00 0 +ATOM 267 H 1 1 3.302 0.402 1.780 0.00 0.00 0 +ATOM 268 O 1 1 5.760 2.397 2.101 0.00 0.00 0 +ATOM 269 H 1 1 4.874 1.945 1.883 0.00 0.00 0 +ATOM 270 H 1 1 5.692 3.277 1.633 0.00 0.00 0 +ATOM 271 O 1 1 3.482 1.442 5.284 0.00 0.00 0 +ATOM 272 H 1 1 3.626 1.321 6.279 0.00 0.00 0 +ATOM 273 H 1 1 4.365 1.904 5.056 0.00 0.00 0 +ATOM 274 O 1 1 5.804 2.891 4.822 0.00 0.00 0 +ATOM 275 H 1 1 5.730 2.860 3.846 0.00 0.00 0 +ATOM 276 H 1 1 6.021 3.815 5.005 0.00 0.00 0 +ATOM 277 O 1 1 5.636 4.813 1.182 0.00 0.00 0 +ATOM 278 H 1 1 5.793 5.009 0.248 0.00 0.00 0 +ATOM 279 H 1 1 6.361 5.346 1.551 0.00 0.00 0 +ATOM 280 O 1 1 3.422 6.283 1.804 0.00 0.00 0 +ATOM 281 H 1 1 2.692 5.776 1.506 0.00 0.00 0 +ATOM 282 H 1 1 4.157 5.577 1.591 0.00 0.00 0 +ATOM 283 O 1 1 5.593 5.724 5.114 0.00 0.00 0 +ATOM 284 H 1 1 5.712 5.636 6.102 0.00 0.00 0 +ATOM 285 H 1 1 6.459 6.073 4.921 0.00 0.00 0 +ATOM 286 O 1 1 3.329 6.690 4.354 0.00 0.00 0 +ATOM 287 H 1 1 3.311 6.632 3.392 0.00 0.00 0 +ATOM 288 H 1 1 4.143 6.381 4.695 0.00 0.00 0 +END +TITLE Step: 550 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.260 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.313 -6.676 -5.448 0.00 0.00 0 +ATOM 2 H 1 1 -4.547 -6.124 -5.042 0.00 0.00 0 +ATOM 3 H 1 1 -6.152 -6.223 -5.151 0.00 0.00 0 +ATOM 4 O 1 1 -3.252 -5.022 -4.743 0.00 0.00 0 +ATOM 5 H 1 1 -3.125 -4.890 -3.782 0.00 0.00 0 +ATOM 6 H 1 1 -3.328 -4.092 -4.963 0.00 0.00 0 +ATOM 7 O 1 1 -5.211 -6.177 -1.470 0.00 0.00 0 +ATOM 8 H 1 1 -6.069 -5.840 -1.570 0.00 0.00 0 +ATOM 9 H 1 1 -5.337 -6.439 -0.540 0.00 0.00 0 +ATOM 10 O 1 1 -2.925 -4.937 -2.158 0.00 0.00 0 +ATOM 11 H 1 1 -3.744 -5.439 -1.949 0.00 0.00 0 +ATOM 12 H 1 1 -3.151 -4.022 -1.899 0.00 0.00 0 +ATOM 13 O 1 1 -3.620 -2.292 -5.135 0.00 0.00 0 +ATOM 14 H 1 1 -2.735 -2.052 -4.900 0.00 0.00 0 +ATOM 15 H 1 1 -3.603 -2.214 -6.126 0.00 0.00 0 +ATOM 16 O 1 1 -5.926 -1.157 -4.723 0.00 0.00 0 +ATOM 17 H 1 1 -5.080 -1.621 -4.971 0.00 0.00 0 +ATOM 18 H 1 1 -5.716 -1.131 -3.703 0.00 0.00 0 +ATOM 19 O 1 1 -3.524 -2.297 -1.429 0.00 0.00 0 +ATOM 20 H 1 1 -2.572 -2.011 -1.661 0.00 0.00 0 +ATOM 21 H 1 1 -3.488 -2.522 -0.471 0.00 0.00 0 +ATOM 22 O 1 1 -5.627 -1.025 -2.164 0.00 0.00 0 +ATOM 23 H 1 1 -4.804 -1.492 -1.975 0.00 0.00 0 +ATOM 24 H 1 1 -6.370 -1.682 -1.871 0.00 0.00 0 +ATOM 25 O 1 1 -1.389 -6.624 -5.380 0.00 0.00 0 +ATOM 26 H 1 1 -2.234 -6.127 -5.181 0.00 0.00 0 +ATOM 27 H 1 1 -1.380 -6.508 -6.354 0.00 0.00 0 +ATOM 28 O 1 1 0.902 -5.314 -4.708 0.00 0.00 0 +ATOM 29 H 1 1 0.041 -5.766 -4.831 0.00 0.00 0 +ATOM 30 H 1 1 1.026 -5.210 -3.758 0.00 0.00 0 +ATOM 31 O 1 1 -1.141 -6.789 -1.036 0.00 0.00 0 +ATOM 32 H 1 1 -1.798 -6.091 -1.344 0.00 0.00 0 +ATOM 33 H 1 1 -1.235 -6.700 -0.070 0.00 0.00 0 +ATOM 34 O 1 1 1.182 -5.310 -2.022 0.00 0.00 0 +ATOM 35 H 1 1 0.503 -5.795 -1.486 0.00 0.00 0 +ATOM 36 H 1 1 2.046 -5.714 -1.664 0.00 0.00 0 +ATOM 37 O 1 1 0.961 -2.489 -5.304 0.00 0.00 0 +ATOM 38 H 1 1 0.991 -3.426 -5.073 0.00 0.00 0 +ATOM 39 H 1 1 0.992 -2.660 -6.285 0.00 0.00 0 +ATOM 40 O 1 1 -1.096 -1.152 -4.611 0.00 0.00 0 +ATOM 41 H 1 1 -0.177 -1.557 -4.848 0.00 0.00 0 +ATOM 42 H 1 1 -1.178 -1.217 -3.680 0.00 0.00 0 +ATOM 43 O 1 1 1.270 -2.636 -1.299 0.00 0.00 0 +ATOM 44 H 1 1 1.285 -3.480 -1.835 0.00 0.00 0 +ATOM 45 H 1 1 2.229 -2.362 -1.476 0.00 0.00 0 +ATOM 46 O 1 1 -1.131 -1.577 -1.810 0.00 0.00 0 +ATOM 47 H 1 1 -0.321 -2.029 -1.603 0.00 0.00 0 +ATOM 48 H 1 1 -0.974 -0.669 -1.522 0.00 0.00 0 +ATOM 49 O 1 1 3.433 -6.099 -5.380 0.00 0.00 0 +ATOM 50 H 1 1 2.530 -5.741 -5.235 0.00 0.00 0 +ATOM 51 H 1 1 3.454 -6.164 -6.319 0.00 0.00 0 +ATOM 52 O 1 1 5.862 -5.443 -4.789 0.00 0.00 0 +ATOM 53 H 1 1 5.001 -5.775 -4.978 0.00 0.00 0 +ATOM 54 H 1 1 5.578 -4.505 -4.906 0.00 0.00 0 +ATOM 55 O 1 1 3.457 -6.740 -1.116 0.00 0.00 0 +ATOM 56 H 1 1 3.485 -7.654 -1.378 0.00 0.00 0 +ATOM 57 H 1 1 3.456 -6.793 -0.143 0.00 0.00 0 +ATOM 58 O 1 1 5.702 -5.338 -1.937 0.00 0.00 0 +ATOM 59 H 1 1 5.613 -5.504 -2.877 0.00 0.00 0 +ATOM 60 H 1 1 4.952 -5.892 -1.588 0.00 0.00 0 +ATOM 61 O 1 1 5.556 -2.514 -5.738 0.00 0.00 0 +ATOM 62 H 1 1 6.366 -1.964 -5.387 0.00 0.00 0 +ATOM 63 H 1 1 4.796 -1.985 -5.318 0.00 0.00 0 +ATOM 64 O 1 1 3.501 -1.166 -4.661 0.00 0.00 0 +ATOM 65 H 1 1 2.535 -1.420 -4.853 0.00 0.00 0 +ATOM 66 H 1 1 3.707 -1.665 -3.784 0.00 0.00 0 +ATOM 67 O 1 1 6.051 -2.779 -1.278 0.00 0.00 0 +ATOM 68 H 1 1 6.170 -3.753 -1.369 0.00 0.00 0 +ATOM 69 H 1 1 5.998 -2.713 -0.289 0.00 0.00 0 +ATOM 70 O 1 1 3.775 -1.762 -1.815 0.00 0.00 0 +ATOM 71 H 1 1 4.820 -2.127 -1.723 0.00 0.00 0 +ATOM 72 H 1 1 3.928 -0.813 -1.468 0.00 0.00 0 +ATOM 73 O 1 1 -5.737 1.434 -5.384 0.00 0.00 0 +ATOM 74 H 1 1 -5.844 0.382 -5.228 0.00 0.00 0 +ATOM 75 H 1 1 -5.714 1.462 -6.323 0.00 0.00 0 +ATOM 76 O 1 1 -3.824 2.761 -4.272 0.00 0.00 0 +ATOM 77 H 1 1 -4.585 2.394 -4.830 0.00 0.00 0 +ATOM 78 H 1 1 -3.053 2.220 -4.634 0.00 0.00 0 +ATOM 79 O 1 1 -5.960 1.560 -1.311 0.00 0.00 0 +ATOM 80 H 1 1 -5.859 0.760 -1.844 0.00 0.00 0 +ATOM 81 H 1 1 -6.785 2.017 -1.643 0.00 0.00 0 +ATOM 82 O 1 1 -3.025 2.885 -1.768 0.00 0.00 0 +ATOM 83 H 1 1 -3.213 2.969 -2.747 0.00 0.00 0 +ATOM 84 H 1 1 -3.775 2.396 -1.395 0.00 0.00 0 +ATOM 85 O 1 1 -3.044 5.295 -5.027 0.00 0.00 0 +ATOM 86 H 1 1 -3.369 4.419 -4.763 0.00 0.00 0 +ATOM 87 H 1 1 -3.958 5.815 -4.977 0.00 0.00 0 +ATOM 88 O 1 1 -5.447 6.467 -4.732 0.00 0.00 0 +ATOM 89 H 1 1 -5.506 7.483 -5.090 0.00 0.00 0 +ATOM 90 H 1 1 -5.386 6.746 -3.769 0.00 0.00 0 +ATOM 91 O 1 1 -3.043 5.412 -0.767 0.00 0.00 0 +ATOM 92 H 1 1 -3.074 4.543 -1.167 0.00 0.00 0 +ATOM 93 H 1 1 -2.130 5.719 -1.051 0.00 0.00 0 +ATOM 94 O 1 1 -5.187 6.894 -2.176 0.00 0.00 0 +ATOM 95 H 1 1 -5.097 7.849 -2.007 0.00 0.00 0 +ATOM 96 H 1 1 -4.434 6.606 -1.542 0.00 0.00 0 +ATOM 97 O 1 1 -1.638 1.349 -5.526 0.00 0.00 0 +ATOM 98 H 1 1 -1.528 0.461 -5.183 0.00 0.00 0 +ATOM 99 H 1 1 -1.639 1.177 -6.498 0.00 0.00 0 +ATOM 100 O 1 1 1.074 2.348 -4.800 0.00 0.00 0 +ATOM 101 H 1 1 0.138 2.102 -4.962 0.00 0.00 0 +ATOM 102 H 1 1 1.087 3.299 -5.028 0.00 0.00 0 +ATOM 103 O 1 1 -0.706 1.073 -1.360 0.00 0.00 0 +ATOM 104 H 1 1 -1.487 1.673 -1.565 0.00 0.00 0 +ATOM 105 H 1 1 0.055 1.604 -1.641 0.00 0.00 0 +ATOM 106 O 1 1 1.371 2.332 -2.090 0.00 0.00 0 +ATOM 107 H 1 1 1.376 2.612 -3.065 0.00 0.00 0 +ATOM 108 H 1 1 1.507 3.173 -1.611 0.00 0.00 0 +ATOM 109 O 1 1 1.205 5.090 -5.150 0.00 0.00 0 +ATOM 110 H 1 1 0.429 5.715 -4.830 0.00 0.00 0 +ATOM 111 H 1 1 2.000 5.688 -4.998 0.00 0.00 0 +ATOM 112 O 1 1 -0.823 6.607 -4.400 0.00 0.00 0 +ATOM 113 H 1 1 -1.079 7.530 -4.696 0.00 0.00 0 +ATOM 114 H 1 1 -1.611 6.183 -4.829 0.00 0.00 0 +ATOM 115 O 1 1 1.352 4.941 -1.348 0.00 0.00 0 +ATOM 116 H 1 1 0.452 5.313 -1.558 0.00 0.00 0 +ATOM 117 H 1 1 1.257 4.992 -0.335 0.00 0.00 0 +ATOM 118 O 1 1 -0.836 6.270 -1.689 0.00 0.00 0 +ATOM 119 H 1 1 -0.838 7.188 -1.464 0.00 0.00 0 +ATOM 120 H 1 1 -0.790 6.492 -2.702 0.00 0.00 0 +ATOM 121 O 1 1 3.504 1.546 -5.314 0.00 0.00 0 +ATOM 122 H 1 1 3.620 0.664 -4.923 0.00 0.00 0 +ATOM 123 H 1 1 2.600 1.840 -5.141 0.00 0.00 0 +ATOM 124 O 1 1 5.661 3.011 -4.626 0.00 0.00 0 +ATOM 125 H 1 1 6.291 2.333 -4.920 0.00 0.00 0 +ATOM 126 H 1 1 4.847 2.547 -4.999 0.00 0.00 0 +ATOM 127 O 1 1 3.532 0.919 -1.103 0.00 0.00 0 +ATOM 128 H 1 1 2.610 1.094 -1.427 0.00 0.00 0 +ATOM 129 H 1 1 4.029 1.681 -1.345 0.00 0.00 0 +ATOM 130 O 1 1 5.218 2.924 -1.953 0.00 0.00 0 +ATOM 131 H 1 1 5.348 2.995 -2.931 0.00 0.00 0 +ATOM 132 H 1 1 5.384 3.863 -1.705 0.00 0.00 0 +ATOM 133 O 1 1 5.583 5.524 -5.484 0.00 0.00 0 +ATOM 134 H 1 1 6.326 5.838 -4.931 0.00 0.00 0 +ATOM 135 H 1 1 5.648 4.530 -5.279 0.00 0.00 0 +ATOM 136 O 1 1 3.183 6.651 -5.000 0.00 0.00 0 +ATOM 137 H 1 1 3.373 7.564 -5.296 0.00 0.00 0 +ATOM 138 H 1 1 4.055 6.141 -5.240 0.00 0.00 0 +ATOM 139 O 1 1 5.909 5.327 -1.601 0.00 0.00 0 +ATOM 140 H 1 1 6.579 5.965 -1.849 0.00 0.00 0 +ATOM 141 H 1 1 5.106 5.850 -1.814 0.00 0.00 0 +ATOM 142 O 1 1 3.503 6.442 -1.952 0.00 0.00 0 +ATOM 143 H 1 1 2.822 5.887 -1.532 0.00 0.00 0 +ATOM 144 H 1 1 3.169 6.588 -2.837 0.00 0.00 0 +ATOM 145 O 1 1 -5.781 -6.970 1.021 0.00 0.00 0 +ATOM 146 H 1 1 -6.640 -6.548 1.359 0.00 0.00 0 +ATOM 147 H 1 1 -5.863 -7.882 1.477 0.00 0.00 0 +ATOM 148 O 1 1 -3.387 -5.133 1.699 0.00 0.00 0 +ATOM 149 H 1 1 -4.168 -5.720 1.536 0.00 0.00 0 +ATOM 150 H 1 1 -2.679 -5.879 1.667 0.00 0.00 0 +ATOM 151 O 1 1 -5.607 -6.330 5.029 0.00 0.00 0 +ATOM 152 H 1 1 -5.635 -6.338 5.966 0.00 0.00 0 +ATOM 153 H 1 1 -6.461 -5.703 4.918 0.00 0.00 0 +ATOM 154 O 1 1 -3.531 -4.917 4.369 0.00 0.00 0 +ATOM 155 H 1 1 -3.497 -4.927 3.395 0.00 0.00 0 +ATOM 156 H 1 1 -4.380 -5.489 4.586 0.00 0.00 0 +ATOM 157 O 1 1 -3.662 -2.633 1.368 0.00 0.00 0 +ATOM 158 H 1 1 -3.355 -3.592 1.345 0.00 0.00 0 +ATOM 159 H 1 1 -3.012 -2.050 1.828 0.00 0.00 0 +ATOM 160 O 1 1 -5.944 -1.436 1.951 0.00 0.00 0 +ATOM 161 H 1 1 -5.127 -1.918 1.475 0.00 0.00 0 +ATOM 162 H 1 1 -5.678 -0.477 1.731 0.00 0.00 0 +ATOM 163 O 1 1 -3.405 -2.538 5.415 0.00 0.00 0 +ATOM 164 H 1 1 -3.507 -3.408 4.941 0.00 0.00 0 +ATOM 165 H 1 1 -2.495 -2.342 5.337 0.00 0.00 0 +ATOM 166 O 1 1 -5.867 -1.587 4.469 0.00 0.00 0 +ATOM 167 H 1 1 -5.687 -1.480 3.470 0.00 0.00 0 +ATOM 168 H 1 1 -5.011 -1.772 4.789 0.00 0.00 0 +ATOM 169 O 1 1 -1.396 -6.666 1.635 0.00 0.00 0 +ATOM 170 H 1 1 -0.482 -6.283 1.847 0.00 0.00 0 +ATOM 171 H 1 1 -1.232 -7.622 1.680 0.00 0.00 0 +ATOM 172 O 1 1 1.079 -5.416 2.035 0.00 0.00 0 +ATOM 173 H 1 1 1.031 -5.343 3.025 0.00 0.00 0 +ATOM 174 H 1 1 1.901 -5.837 1.869 0.00 0.00 0 +ATOM 175 O 1 1 -1.262 -6.116 5.199 0.00 0.00 0 +ATOM 176 H 1 1 -2.210 -5.805 4.870 0.00 0.00 0 +ATOM 177 H 1 1 -1.291 -7.078 4.896 0.00 0.00 0 +ATOM 178 O 1 1 1.146 -5.297 4.620 0.00 0.00 0 +ATOM 179 H 1 1 0.249 -5.453 4.998 0.00 0.00 0 +ATOM 180 H 1 1 1.080 -4.339 4.955 0.00 0.00 0 +ATOM 181 O 1 1 0.877 -2.647 1.271 0.00 0.00 0 +ATOM 182 H 1 1 0.928 -2.640 0.319 0.00 0.00 0 +ATOM 183 H 1 1 0.908 -3.551 1.538 0.00 0.00 0 +ATOM 184 O 1 1 -1.281 -1.546 2.226 0.00 0.00 0 +ATOM 185 H 1 1 -0.382 -2.030 2.043 0.00 0.00 0 +ATOM 186 H 1 1 -1.228 -0.687 1.673 0.00 0.00 0 +ATOM 187 O 1 1 0.864 -2.749 5.352 0.00 0.00 0 +ATOM 188 H 1 1 0.086 -2.093 5.106 0.00 0.00 0 +ATOM 189 H 1 1 1.621 -2.133 5.209 0.00 0.00 0 +ATOM 190 O 1 1 -0.973 -1.090 4.753 0.00 0.00 0 +ATOM 191 H 1 1 -1.121 -1.210 3.764 0.00 0.00 0 +ATOM 192 H 1 1 -1.171 -0.087 4.912 0.00 0.00 0 +ATOM 193 O 1 1 3.387 -6.750 1.423 0.00 0.00 0 +ATOM 194 H 1 1 4.266 -6.465 1.680 0.00 0.00 0 +ATOM 195 H 1 1 3.477 -7.666 1.667 0.00 0.00 0 +ATOM 196 O 1 1 5.742 -5.580 2.053 0.00 0.00 0 +ATOM 197 H 1 1 5.763 -5.419 3.020 0.00 0.00 0 +ATOM 198 H 1 1 5.674 -4.659 1.768 0.00 0.00 0 +ATOM 199 O 1 1 3.480 -6.450 5.296 0.00 0.00 0 +ATOM 200 H 1 1 2.557 -6.044 5.101 0.00 0.00 0 +ATOM 201 H 1 1 3.388 -7.278 4.810 0.00 0.00 0 +ATOM 202 O 1 1 5.815 -4.962 4.687 0.00 0.00 0 +ATOM 203 H 1 1 4.992 -5.372 5.015 0.00 0.00 0 +ATOM 204 H 1 1 5.515 -4.033 4.769 0.00 0.00 0 +ATOM 205 O 1 1 5.535 -2.984 1.392 0.00 0.00 0 +ATOM 206 H 1 1 6.260 -2.424 1.831 0.00 0.00 0 +ATOM 207 H 1 1 4.825 -2.338 1.437 0.00 0.00 0 +ATOM 208 O 1 1 3.077 -1.266 2.153 0.00 0.00 0 +ATOM 209 H 1 1 2.370 -1.830 1.883 0.00 0.00 0 +ATOM 210 H 1 1 2.953 -1.258 3.111 0.00 0.00 0 +ATOM 211 O 1 1 5.353 -2.465 5.071 0.00 0.00 0 +ATOM 212 H 1 1 5.465 -2.491 6.053 0.00 0.00 0 +ATOM 213 H 1 1 6.258 -2.076 4.856 0.00 0.00 0 +ATOM 214 O 1 1 2.799 -1.231 4.735 0.00 0.00 0 +ATOM 215 H 1 1 3.546 -1.808 4.822 0.00 0.00 0 +ATOM 216 H 1 1 3.207 -0.398 4.996 0.00 0.00 0 +ATOM 217 O 1 1 -5.550 1.188 1.338 0.00 0.00 0 +ATOM 218 H 1 1 -5.748 1.193 0.361 0.00 0.00 0 +ATOM 219 H 1 1 -6.282 1.779 1.584 0.00 0.00 0 +ATOM 220 O 1 1 -3.339 2.350 2.084 0.00 0.00 0 +ATOM 221 H 1 1 -4.191 1.865 1.861 0.00 0.00 0 +ATOM 222 H 1 1 -2.671 1.777 1.653 0.00 0.00 0 +ATOM 223 O 1 1 -5.610 1.131 5.214 0.00 0.00 0 +ATOM 224 H 1 1 -5.788 0.228 4.880 0.00 0.00 0 +ATOM 225 H 1 1 -6.421 1.654 5.019 0.00 0.00 0 +ATOM 226 O 1 1 -3.590 2.879 4.641 0.00 0.00 0 +ATOM 227 H 1 1 -3.444 2.751 3.700 0.00 0.00 0 +ATOM 228 H 1 1 -4.226 2.087 4.832 0.00 0.00 0 +ATOM 229 O 1 1 -3.558 5.071 1.719 0.00 0.00 0 +ATOM 230 H 1 1 -3.340 5.119 0.684 0.00 0.00 0 +ATOM 231 H 1 1 -3.680 4.108 1.857 0.00 0.00 0 +ATOM 232 O 1 1 -5.774 6.289 2.140 0.00 0.00 0 +ATOM 233 H 1 1 -4.863 5.877 1.929 0.00 0.00 0 +ATOM 234 H 1 1 -5.512 6.368 3.090 0.00 0.00 0 +ATOM 235 O 1 1 -3.165 5.352 5.593 0.00 0.00 0 +ATOM 236 H 1 1 -3.100 5.331 6.597 0.00 0.00 0 +ATOM 237 H 1 1 -3.270 4.410 5.265 0.00 0.00 0 +ATOM 238 O 1 1 -5.409 6.507 4.777 0.00 0.00 0 +ATOM 239 H 1 1 -5.535 7.487 5.069 0.00 0.00 0 +ATOM 240 H 1 1 -4.520 6.295 5.158 0.00 0.00 0 +ATOM 241 O 1 1 -1.136 0.842 1.127 0.00 0.00 0 +ATOM 242 H 1 1 -0.927 0.852 0.163 0.00 0.00 0 +ATOM 243 H 1 1 -0.490 1.435 1.330 0.00 0.00 0 +ATOM 244 O 1 1 0.814 2.414 1.921 0.00 0.00 0 +ATOM 245 H 1 1 0.850 2.551 2.927 0.00 0.00 0 +ATOM 246 H 1 1 1.824 2.055 1.898 0.00 0.00 0 +ATOM 247 O 1 1 -1.484 1.404 5.109 0.00 0.00 0 +ATOM 248 H 1 1 -2.225 2.092 5.032 0.00 0.00 0 +ATOM 249 H 1 1 -0.701 1.944 4.913 0.00 0.00 0 +ATOM 250 O 1 1 1.058 2.828 4.392 0.00 0.00 0 +ATOM 251 H 1 1 1.040 3.719 4.873 0.00 0.00 0 +ATOM 252 H 1 1 1.904 2.459 4.705 0.00 0.00 0 +ATOM 253 O 1 1 0.957 4.975 1.149 0.00 0.00 0 +ATOM 254 H 1 1 0.756 4.073 1.472 0.00 0.00 0 +ATOM 255 H 1 1 0.210 5.523 1.508 0.00 0.00 0 +ATOM 256 O 1 1 -1.053 6.353 2.033 0.00 0.00 0 +ATOM 257 H 1 1 -1.925 5.937 2.021 0.00 0.00 0 +ATOM 258 H 1 1 -1.044 6.597 3.059 0.00 0.00 0 +ATOM 259 O 1 1 1.274 5.125 5.553 0.00 0.00 0 +ATOM 260 H 1 1 1.256 5.029 6.593 0.00 0.00 0 +ATOM 261 H 1 1 2.060 5.663 5.339 0.00 0.00 0 +ATOM 262 O 1 1 -0.912 6.661 4.650 0.00 0.00 0 +ATOM 263 H 1 1 -1.823 6.412 5.056 0.00 0.00 0 +ATOM 264 H 1 1 -0.347 5.913 5.105 0.00 0.00 0 +ATOM 265 O 1 1 3.461 1.304 1.451 0.00 0.00 0 +ATOM 266 H 1 1 3.447 1.003 0.486 0.00 0.00 0 +ATOM 267 H 1 1 3.308 0.347 1.788 0.00 0.00 0 +ATOM 268 O 1 1 5.765 2.408 2.104 0.00 0.00 0 +ATOM 269 H 1 1 4.850 2.020 1.922 0.00 0.00 0 +ATOM 270 H 1 1 5.630 3.279 1.664 0.00 0.00 0 +ATOM 271 O 1 1 3.492 1.458 5.304 0.00 0.00 0 +ATOM 272 H 1 1 3.564 1.339 6.260 0.00 0.00 0 +ATOM 273 H 1 1 4.333 1.957 5.112 0.00 0.00 0 +ATOM 274 O 1 1 5.803 2.878 4.817 0.00 0.00 0 +ATOM 275 H 1 1 5.719 2.889 3.866 0.00 0.00 0 +ATOM 276 H 1 1 6.047 3.798 5.023 0.00 0.00 0 +ATOM 277 O 1 1 5.639 4.797 1.173 0.00 0.00 0 +ATOM 278 H 1 1 5.756 4.948 0.216 0.00 0.00 0 +ATOM 279 H 1 1 6.326 5.364 1.590 0.00 0.00 0 +ATOM 280 O 1 1 3.435 6.263 1.819 0.00 0.00 0 +ATOM 281 H 1 1 2.604 5.776 1.511 0.00 0.00 0 +ATOM 282 H 1 1 4.144 5.617 1.550 0.00 0.00 0 +ATOM 283 O 1 1 5.597 5.742 5.142 0.00 0.00 0 +ATOM 284 H 1 1 5.727 5.596 6.102 0.00 0.00 0 +ATOM 285 H 1 1 6.515 6.116 4.931 0.00 0.00 0 +ATOM 286 O 1 1 3.321 6.689 4.355 0.00 0.00 0 +ATOM 287 H 1 1 3.379 6.614 3.442 0.00 0.00 0 +ATOM 288 H 1 1 4.173 6.317 4.750 0.00 0.00 0 +END +TITLE Step: 560 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.296 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.302 -6.677 -5.471 0.00 0.00 0 +ATOM 2 H 1 1 -4.551 -6.148 -5.093 0.00 0.00 0 +ATOM 3 H 1 1 -6.111 -6.282 -5.174 0.00 0.00 0 +ATOM 4 O 1 1 -3.271 -5.041 -4.747 0.00 0.00 0 +ATOM 5 H 1 1 -3.134 -4.845 -3.759 0.00 0.00 0 +ATOM 6 H 1 1 -3.426 -4.096 -4.968 0.00 0.00 0 +ATOM 7 O 1 1 -5.192 -6.182 -1.467 0.00 0.00 0 +ATOM 8 H 1 1 -6.137 -5.840 -1.590 0.00 0.00 0 +ATOM 9 H 1 1 -5.334 -6.457 -0.477 0.00 0.00 0 +ATOM 10 O 1 1 -2.929 -4.935 -2.164 0.00 0.00 0 +ATOM 11 H 1 1 -3.746 -5.409 -2.017 0.00 0.00 0 +ATOM 12 H 1 1 -3.229 -3.991 -1.950 0.00 0.00 0 +ATOM 13 O 1 1 -3.627 -2.294 -5.156 0.00 0.00 0 +ATOM 14 H 1 1 -2.708 -2.041 -4.914 0.00 0.00 0 +ATOM 15 H 1 1 -3.557 -2.209 -6.183 0.00 0.00 0 +ATOM 16 O 1 1 -5.913 -1.155 -4.717 0.00 0.00 0 +ATOM 17 H 1 1 -5.047 -1.654 -5.009 0.00 0.00 0 +ATOM 18 H 1 1 -5.767 -1.109 -3.764 0.00 0.00 0 +ATOM 19 O 1 1 -3.539 -2.300 -1.428 0.00 0.00 0 +ATOM 20 H 1 1 -2.559 -2.075 -1.634 0.00 0.00 0 +ATOM 21 H 1 1 -3.516 -2.495 -0.482 0.00 0.00 0 +ATOM 22 O 1 1 -5.632 -1.022 -2.165 0.00 0.00 0 +ATOM 23 H 1 1 -4.777 -1.486 -1.898 0.00 0.00 0 +ATOM 24 H 1 1 -6.313 -1.668 -1.906 0.00 0.00 0 +ATOM 25 O 1 1 -1.394 -6.611 -5.401 0.00 0.00 0 +ATOM 26 H 1 1 -2.261 -6.129 -5.229 0.00 0.00 0 +ATOM 27 H 1 1 -1.411 -6.571 -6.365 0.00 0.00 0 +ATOM 28 O 1 1 0.916 -5.326 -4.724 0.00 0.00 0 +ATOM 29 H 1 1 0.034 -5.851 -4.825 0.00 0.00 0 +ATOM 30 H 1 1 1.047 -5.272 -3.716 0.00 0.00 0 +ATOM 31 O 1 1 -1.142 -6.789 -1.044 0.00 0.00 0 +ATOM 32 H 1 1 -1.787 -6.133 -1.347 0.00 0.00 0 +ATOM 33 H 1 1 -1.229 -6.678 -0.128 0.00 0.00 0 +ATOM 34 O 1 1 1.197 -5.316 -2.024 0.00 0.00 0 +ATOM 35 H 1 1 0.534 -5.756 -1.525 0.00 0.00 0 +ATOM 36 H 1 1 1.996 -5.727 -1.762 0.00 0.00 0 +ATOM 37 O 1 1 0.966 -2.482 -5.317 0.00 0.00 0 +ATOM 38 H 1 1 0.969 -3.368 -5.014 0.00 0.00 0 +ATOM 39 H 1 1 0.934 -2.691 -6.285 0.00 0.00 0 +ATOM 40 O 1 1 -1.118 -1.146 -4.620 0.00 0.00 0 +ATOM 41 H 1 1 -0.209 -1.592 -4.812 0.00 0.00 0 +ATOM 42 H 1 1 -1.154 -1.235 -3.687 0.00 0.00 0 +ATOM 43 O 1 1 1.266 -2.640 -1.295 0.00 0.00 0 +ATOM 44 H 1 1 1.264 -3.457 -1.765 0.00 0.00 0 +ATOM 45 H 1 1 2.191 -2.409 -1.499 0.00 0.00 0 +ATOM 46 O 1 1 -1.128 -1.585 -1.803 0.00 0.00 0 +ATOM 47 H 1 1 -0.281 -2.057 -1.651 0.00 0.00 0 +ATOM 48 H 1 1 -0.974 -0.652 -1.500 0.00 0.00 0 +ATOM 49 O 1 1 3.434 -6.094 -5.404 0.00 0.00 0 +ATOM 50 H 1 1 2.499 -5.763 -5.195 0.00 0.00 0 +ATOM 51 H 1 1 3.468 -6.151 -6.399 0.00 0.00 0 +ATOM 52 O 1 1 5.871 -5.430 -4.805 0.00 0.00 0 +ATOM 53 H 1 1 4.951 -5.796 -4.990 0.00 0.00 0 +ATOM 54 H 1 1 5.618 -4.539 -4.902 0.00 0.00 0 +ATOM 55 O 1 1 3.446 -6.729 -1.120 0.00 0.00 0 +ATOM 56 H 1 1 3.497 -7.731 -1.382 0.00 0.00 0 +ATOM 57 H 1 1 3.424 -6.756 -0.097 0.00 0.00 0 +ATOM 58 O 1 1 5.702 -5.341 -1.937 0.00 0.00 0 +ATOM 59 H 1 1 5.670 -5.515 -2.883 0.00 0.00 0 +ATOM 60 H 1 1 4.950 -5.872 -1.635 0.00 0.00 0 +ATOM 61 O 1 1 5.552 -2.495 -5.759 0.00 0.00 0 +ATOM 62 H 1 1 6.358 -1.958 -5.363 0.00 0.00 0 +ATOM 63 H 1 1 4.804 -1.962 -5.362 0.00 0.00 0 +ATOM 64 O 1 1 3.486 -1.171 -4.683 0.00 0.00 0 +ATOM 65 H 1 1 2.613 -1.384 -4.854 0.00 0.00 0 +ATOM 66 H 1 1 3.620 -1.629 -3.791 0.00 0.00 0 +ATOM 67 O 1 1 6.051 -2.769 -1.275 0.00 0.00 0 +ATOM 68 H 1 1 6.163 -3.743 -1.289 0.00 0.00 0 +ATOM 69 H 1 1 5.997 -2.741 -0.254 0.00 0.00 0 +ATOM 70 O 1 1 3.793 -1.767 -1.822 0.00 0.00 0 +ATOM 71 H 1 1 4.779 -2.131 -1.718 0.00 0.00 0 +ATOM 72 H 1 1 3.926 -0.853 -1.473 0.00 0.00 0 +ATOM 73 O 1 1 -5.740 1.450 -5.388 0.00 0.00 0 +ATOM 74 H 1 1 -5.811 0.438 -5.283 0.00 0.00 0 +ATOM 75 H 1 1 -5.722 1.481 -6.422 0.00 0.00 0 +ATOM 76 O 1 1 -3.818 2.753 -4.284 0.00 0.00 0 +ATOM 77 H 1 1 -4.594 2.316 -4.852 0.00 0.00 0 +ATOM 78 H 1 1 -3.051 2.256 -4.655 0.00 0.00 0 +ATOM 79 O 1 1 -5.966 1.557 -1.299 0.00 0.00 0 +ATOM 80 H 1 1 -5.859 0.729 -1.804 0.00 0.00 0 +ATOM 81 H 1 1 -6.786 2.010 -1.664 0.00 0.00 0 +ATOM 82 O 1 1 -3.019 2.891 -1.764 0.00 0.00 0 +ATOM 83 H 1 1 -3.215 2.985 -2.789 0.00 0.00 0 +ATOM 84 H 1 1 -3.791 2.405 -1.444 0.00 0.00 0 +ATOM 85 O 1 1 -3.053 5.300 -5.056 0.00 0.00 0 +ATOM 86 H 1 1 -3.299 4.403 -4.832 0.00 0.00 0 +ATOM 87 H 1 1 -3.881 5.775 -5.004 0.00 0.00 0 +ATOM 88 O 1 1 -5.459 6.468 -4.738 0.00 0.00 0 +ATOM 89 H 1 1 -5.449 7.368 -5.012 0.00 0.00 0 +ATOM 90 H 1 1 -5.323 6.687 -3.785 0.00 0.00 0 +ATOM 91 O 1 1 -3.030 5.422 -0.770 0.00 0.00 0 +ATOM 92 H 1 1 -3.060 4.516 -1.166 0.00 0.00 0 +ATOM 93 H 1 1 -2.141 5.688 -1.001 0.00 0.00 0 +ATOM 94 O 1 1 -5.191 6.888 -2.181 0.00 0.00 0 +ATOM 95 H 1 1 -5.164 7.818 -2.022 0.00 0.00 0 +ATOM 96 H 1 1 -4.493 6.589 -1.630 0.00 0.00 0 +ATOM 97 O 1 1 -1.634 1.346 -5.535 0.00 0.00 0 +ATOM 98 H 1 1 -1.485 0.474 -5.183 0.00 0.00 0 +ATOM 99 H 1 1 -1.606 1.179 -6.442 0.00 0.00 0 +ATOM 100 O 1 1 1.059 2.360 -4.817 0.00 0.00 0 +ATOM 101 H 1 1 0.139 2.141 -5.053 0.00 0.00 0 +ATOM 102 H 1 1 1.041 3.260 -5.089 0.00 0.00 0 +ATOM 103 O 1 1 -0.717 1.079 -1.371 0.00 0.00 0 +ATOM 104 H 1 1 -1.441 1.688 -1.541 0.00 0.00 0 +ATOM 105 H 1 1 0.070 1.623 -1.603 0.00 0.00 0 +ATOM 106 O 1 1 1.367 2.339 -2.081 0.00 0.00 0 +ATOM 107 H 1 1 1.390 2.603 -3.060 0.00 0.00 0 +ATOM 108 H 1 1 1.450 3.146 -1.578 0.00 0.00 0 +ATOM 109 O 1 1 1.219 5.089 -5.189 0.00 0.00 0 +ATOM 110 H 1 1 0.440 5.721 -4.782 0.00 0.00 0 +ATOM 111 H 1 1 2.050 5.726 -4.980 0.00 0.00 0 +ATOM 112 O 1 1 -0.821 6.612 -4.413 0.00 0.00 0 +ATOM 113 H 1 1 -1.035 7.615 -4.706 0.00 0.00 0 +ATOM 114 H 1 1 -1.620 6.140 -4.783 0.00 0.00 0 +ATOM 115 O 1 1 1.354 4.935 -1.336 0.00 0.00 0 +ATOM 116 H 1 1 0.481 5.299 -1.548 0.00 0.00 0 +ATOM 117 H 1 1 1.244 5.014 -0.388 0.00 0.00 0 +ATOM 118 O 1 1 -0.826 6.273 -1.694 0.00 0.00 0 +ATOM 119 H 1 1 -0.805 7.185 -1.446 0.00 0.00 0 +ATOM 120 H 1 1 -0.814 6.526 -2.628 0.00 0.00 0 +ATOM 121 O 1 1 3.513 1.545 -5.335 0.00 0.00 0 +ATOM 122 H 1 1 3.612 0.713 -4.892 0.00 0.00 0 +ATOM 123 H 1 1 2.560 1.808 -5.148 0.00 0.00 0 +ATOM 124 O 1 1 5.655 3.010 -4.634 0.00 0.00 0 +ATOM 125 H 1 1 6.316 2.377 -4.975 0.00 0.00 0 +ATOM 126 H 1 1 4.905 2.540 -5.066 0.00 0.00 0 +ATOM 127 O 1 1 3.526 0.930 -1.106 0.00 0.00 0 +ATOM 128 H 1 1 2.645 1.052 -1.442 0.00 0.00 0 +ATOM 129 H 1 1 4.057 1.685 -1.345 0.00 0.00 0 +ATOM 130 O 1 1 5.213 2.903 -1.970 0.00 0.00 0 +ATOM 131 H 1 1 5.337 2.980 -2.915 0.00 0.00 0 +ATOM 132 H 1 1 5.363 3.848 -1.683 0.00 0.00 0 +ATOM 133 O 1 1 5.577 5.519 -5.503 0.00 0.00 0 +ATOM 134 H 1 1 6.352 5.859 -4.948 0.00 0.00 0 +ATOM 135 H 1 1 5.655 4.561 -5.294 0.00 0.00 0 +ATOM 136 O 1 1 3.190 6.664 -5.009 0.00 0.00 0 +ATOM 137 H 1 1 3.350 7.575 -5.257 0.00 0.00 0 +ATOM 138 H 1 1 4.059 6.149 -5.307 0.00 0.00 0 +ATOM 139 O 1 1 5.906 5.311 -1.604 0.00 0.00 0 +ATOM 140 H 1 1 6.590 5.921 -1.963 0.00 0.00 0 +ATOM 141 H 1 1 5.083 5.906 -1.832 0.00 0.00 0 +ATOM 142 O 1 1 3.506 6.422 -1.949 0.00 0.00 0 +ATOM 143 H 1 1 2.819 5.846 -1.564 0.00 0.00 0 +ATOM 144 H 1 1 3.171 6.628 -2.850 0.00 0.00 0 +ATOM 145 O 1 1 -5.783 -6.986 1.028 0.00 0.00 0 +ATOM 146 H 1 1 -6.621 -6.537 1.364 0.00 0.00 0 +ATOM 147 H 1 1 -5.837 -7.842 1.460 0.00 0.00 0 +ATOM 148 O 1 1 -3.373 -5.107 1.706 0.00 0.00 0 +ATOM 149 H 1 1 -4.104 -5.683 1.550 0.00 0.00 0 +ATOM 150 H 1 1 -2.702 -5.845 1.669 0.00 0.00 0 +ATOM 151 O 1 1 -5.603 -6.327 5.046 0.00 0.00 0 +ATOM 152 H 1 1 -5.629 -6.367 6.068 0.00 0.00 0 +ATOM 153 H 1 1 -6.411 -5.758 5.025 0.00 0.00 0 +ATOM 154 O 1 1 -3.513 -4.895 4.369 0.00 0.00 0 +ATOM 155 H 1 1 -3.551 -4.870 3.341 0.00 0.00 0 +ATOM 156 H 1 1 -4.342 -5.477 4.537 0.00 0.00 0 +ATOM 157 O 1 1 -3.662 -2.627 1.358 0.00 0.00 0 +ATOM 158 H 1 1 -3.421 -3.600 1.400 0.00 0.00 0 +ATOM 159 H 1 1 -2.921 -2.067 1.752 0.00 0.00 0 +ATOM 160 O 1 1 -5.949 -1.450 1.970 0.00 0.00 0 +ATOM 161 H 1 1 -5.197 -1.897 1.445 0.00 0.00 0 +ATOM 162 H 1 1 -5.714 -0.469 1.706 0.00 0.00 0 +ATOM 163 O 1 1 -3.412 -2.539 5.426 0.00 0.00 0 +ATOM 164 H 1 1 -3.536 -3.459 4.998 0.00 0.00 0 +ATOM 165 H 1 1 -2.496 -2.370 5.338 0.00 0.00 0 +ATOM 166 O 1 1 -5.868 -1.586 4.475 0.00 0.00 0 +ATOM 167 H 1 1 -5.654 -1.508 3.494 0.00 0.00 0 +ATOM 168 H 1 1 -5.027 -1.857 4.810 0.00 0.00 0 +ATOM 169 O 1 1 -1.393 -6.666 1.608 0.00 0.00 0 +ATOM 170 H 1 1 -0.503 -6.284 1.836 0.00 0.00 0 +ATOM 171 H 1 1 -1.227 -7.649 1.703 0.00 0.00 0 +ATOM 172 O 1 1 1.088 -5.407 2.024 0.00 0.00 0 +ATOM 173 H 1 1 1.075 -5.291 3.007 0.00 0.00 0 +ATOM 174 H 1 1 1.931 -5.880 1.908 0.00 0.00 0 +ATOM 175 O 1 1 -1.258 -6.126 5.210 0.00 0.00 0 +ATOM 176 H 1 1 -2.137 -5.792 4.869 0.00 0.00 0 +ATOM 177 H 1 1 -1.320 -7.010 4.868 0.00 0.00 0 +ATOM 178 O 1 1 1.155 -5.286 4.636 0.00 0.00 0 +ATOM 179 H 1 1 0.250 -5.491 5.050 0.00 0.00 0 +ATOM 180 H 1 1 1.113 -4.352 5.007 0.00 0.00 0 +ATOM 181 O 1 1 0.886 -2.627 1.267 0.00 0.00 0 +ATOM 182 H 1 1 0.852 -2.729 0.292 0.00 0.00 0 +ATOM 183 H 1 1 0.809 -3.641 1.509 0.00 0.00 0 +ATOM 184 O 1 1 -1.289 -1.547 2.233 0.00 0.00 0 +ATOM 185 H 1 1 -0.387 -1.994 2.037 0.00 0.00 0 +ATOM 186 H 1 1 -1.187 -0.666 1.703 0.00 0.00 0 +ATOM 187 O 1 1 0.862 -2.745 5.376 0.00 0.00 0 +ATOM 188 H 1 1 0.048 -2.171 5.161 0.00 0.00 0 +ATOM 189 H 1 1 1.603 -2.133 5.205 0.00 0.00 0 +ATOM 190 O 1 1 -0.960 -1.089 4.774 0.00 0.00 0 +ATOM 191 H 1 1 -1.171 -1.140 3.852 0.00 0.00 0 +ATOM 192 H 1 1 -1.173 -0.058 4.918 0.00 0.00 0 +ATOM 193 O 1 1 3.394 -6.759 1.422 0.00 0.00 0 +ATOM 194 H 1 1 4.321 -6.494 1.705 0.00 0.00 0 +ATOM 195 H 1 1 3.476 -7.751 1.710 0.00 0.00 0 +ATOM 196 O 1 1 5.727 -5.590 2.072 0.00 0.00 0 +ATOM 197 H 1 1 5.751 -5.366 3.011 0.00 0.00 0 +ATOM 198 H 1 1 5.731 -4.659 1.790 0.00 0.00 0 +ATOM 199 O 1 1 3.476 -6.445 5.309 0.00 0.00 0 +ATOM 200 H 1 1 2.559 -6.048 5.102 0.00 0.00 0 +ATOM 201 H 1 1 3.352 -7.283 4.837 0.00 0.00 0 +ATOM 202 O 1 1 5.820 -4.971 4.691 0.00 0.00 0 +ATOM 203 H 1 1 5.002 -5.398 5.105 0.00 0.00 0 +ATOM 204 H 1 1 5.530 -4.043 4.745 0.00 0.00 0 +ATOM 205 O 1 1 5.517 -2.983 1.387 0.00 0.00 0 +ATOM 206 H 1 1 6.174 -2.477 1.776 0.00 0.00 0 +ATOM 207 H 1 1 4.838 -2.303 1.473 0.00 0.00 0 +ATOM 208 O 1 1 3.076 -1.266 2.157 0.00 0.00 0 +ATOM 209 H 1 1 2.280 -1.844 1.899 0.00 0.00 0 +ATOM 210 H 1 1 2.952 -1.255 3.104 0.00 0.00 0 +ATOM 211 O 1 1 5.348 -2.476 5.078 0.00 0.00 0 +ATOM 212 H 1 1 5.465 -2.501 6.158 0.00 0.00 0 +ATOM 213 H 1 1 6.254 -2.108 4.872 0.00 0.00 0 +ATOM 214 O 1 1 2.795 -1.235 4.745 0.00 0.00 0 +ATOM 215 H 1 1 3.558 -1.847 4.877 0.00 0.00 0 +ATOM 216 H 1 1 3.211 -0.441 5.038 0.00 0.00 0 +ATOM 217 O 1 1 -5.541 1.183 1.328 0.00 0.00 0 +ATOM 218 H 1 1 -5.701 1.204 0.366 0.00 0.00 0 +ATOM 219 H 1 1 -6.322 1.832 1.594 0.00 0.00 0 +ATOM 220 O 1 1 -3.342 2.346 2.096 0.00 0.00 0 +ATOM 221 H 1 1 -4.190 1.859 1.849 0.00 0.00 0 +ATOM 222 H 1 1 -2.699 1.780 1.636 0.00 0.00 0 +ATOM 223 O 1 1 -5.615 1.128 5.240 0.00 0.00 0 +ATOM 224 H 1 1 -5.818 0.228 4.955 0.00 0.00 0 +ATOM 225 H 1 1 -6.438 1.663 4.977 0.00 0.00 0 +ATOM 226 O 1 1 -3.577 2.886 4.654 0.00 0.00 0 +ATOM 227 H 1 1 -3.519 2.780 3.687 0.00 0.00 0 +ATOM 228 H 1 1 -4.201 2.090 4.878 0.00 0.00 0 +ATOM 229 O 1 1 -3.554 5.082 1.725 0.00 0.00 0 +ATOM 230 H 1 1 -3.374 5.136 0.714 0.00 0.00 0 +ATOM 231 H 1 1 -3.608 4.121 1.829 0.00 0.00 0 +ATOM 232 O 1 1 -5.766 6.300 2.145 0.00 0.00 0 +ATOM 233 H 1 1 -4.902 5.794 1.995 0.00 0.00 0 +ATOM 234 H 1 1 -5.580 6.395 3.188 0.00 0.00 0 +ATOM 235 O 1 1 -3.167 5.355 5.608 0.00 0.00 0 +ATOM 236 H 1 1 -3.118 5.381 6.582 0.00 0.00 0 +ATOM 237 H 1 1 -3.197 4.424 5.302 0.00 0.00 0 +ATOM 238 O 1 1 -5.433 6.504 4.790 0.00 0.00 0 +ATOM 239 H 1 1 -5.559 7.430 5.118 0.00 0.00 0 +ATOM 240 H 1 1 -4.491 6.372 5.195 0.00 0.00 0 +ATOM 241 O 1 1 -1.137 0.843 1.119 0.00 0.00 0 +ATOM 242 H 1 1 -0.990 0.771 0.134 0.00 0.00 0 +ATOM 243 H 1 1 -0.422 1.531 1.317 0.00 0.00 0 +ATOM 244 O 1 1 0.824 2.409 1.946 0.00 0.00 0 +ATOM 245 H 1 1 0.905 2.537 2.860 0.00 0.00 0 +ATOM 246 H 1 1 1.758 2.166 1.954 0.00 0.00 0 +ATOM 247 O 1 1 -1.498 1.375 5.131 0.00 0.00 0 +ATOM 248 H 1 1 -2.164 2.093 5.048 0.00 0.00 0 +ATOM 249 H 1 1 -0.746 1.937 4.964 0.00 0.00 0 +ATOM 250 O 1 1 1.053 2.818 4.403 0.00 0.00 0 +ATOM 251 H 1 1 1.027 3.686 4.855 0.00 0.00 0 +ATOM 252 H 1 1 1.878 2.476 4.709 0.00 0.00 0 +ATOM 253 O 1 1 0.965 4.982 1.146 0.00 0.00 0 +ATOM 254 H 1 1 0.732 4.082 1.432 0.00 0.00 0 +ATOM 255 H 1 1 0.326 5.533 1.571 0.00 0.00 0 +ATOM 256 O 1 1 -1.064 6.381 2.040 0.00 0.00 0 +ATOM 257 H 1 1 -1.939 5.926 2.018 0.00 0.00 0 +ATOM 258 H 1 1 -1.030 6.547 3.001 0.00 0.00 0 +ATOM 259 O 1 1 1.264 5.113 5.561 0.00 0.00 0 +ATOM 260 H 1 1 1.169 5.027 6.549 0.00 0.00 0 +ATOM 261 H 1 1 2.013 5.658 5.330 0.00 0.00 0 +ATOM 262 O 1 1 -0.922 6.660 4.664 0.00 0.00 0 +ATOM 263 H 1 1 -1.744 6.440 5.093 0.00 0.00 0 +ATOM 264 H 1 1 -0.311 6.039 5.122 0.00 0.00 0 +ATOM 265 O 1 1 3.472 1.304 1.459 0.00 0.00 0 +ATOM 266 H 1 1 3.431 1.075 0.489 0.00 0.00 0 +ATOM 267 H 1 1 3.331 0.344 1.779 0.00 0.00 0 +ATOM 268 O 1 1 5.768 2.419 2.108 0.00 0.00 0 +ATOM 269 H 1 1 4.853 2.088 1.955 0.00 0.00 0 +ATOM 270 H 1 1 5.567 3.299 1.694 0.00 0.00 0 +ATOM 271 O 1 1 3.504 1.472 5.318 0.00 0.00 0 +ATOM 272 H 1 1 3.488 1.383 6.280 0.00 0.00 0 +ATOM 273 H 1 1 4.269 2.005 5.180 0.00 0.00 0 +ATOM 274 O 1 1 5.805 2.863 4.815 0.00 0.00 0 +ATOM 275 H 1 1 5.724 2.929 3.839 0.00 0.00 0 +ATOM 276 H 1 1 6.035 3.774 5.019 0.00 0.00 0 +ATOM 277 O 1 1 5.640 4.782 1.165 0.00 0.00 0 +ATOM 278 H 1 1 5.743 4.888 0.199 0.00 0.00 0 +ATOM 279 H 1 1 6.309 5.375 1.610 0.00 0.00 0 +ATOM 280 O 1 1 3.447 6.241 1.831 0.00 0.00 0 +ATOM 281 H 1 1 2.558 5.801 1.545 0.00 0.00 0 +ATOM 282 H 1 1 4.124 5.670 1.520 0.00 0.00 0 +ATOM 283 O 1 1 5.608 5.759 5.168 0.00 0.00 0 +ATOM 284 H 1 1 5.712 5.582 6.114 0.00 0.00 0 +ATOM 285 H 1 1 6.522 6.121 4.944 0.00 0.00 0 +ATOM 286 O 1 1 3.315 6.691 4.371 0.00 0.00 0 +ATOM 287 H 1 1 3.472 6.546 3.348 0.00 0.00 0 +ATOM 288 H 1 1 4.215 6.238 4.744 0.00 0.00 0 +END +TITLE Step: 570 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.330 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.287 -6.681 -5.492 0.00 0.00 0 +ATOM 2 H 1 1 -4.584 -6.145 -5.158 0.00 0.00 0 +ATOM 3 H 1 1 -6.118 -6.277 -5.151 0.00 0.00 0 +ATOM 4 O 1 1 -3.292 -5.052 -4.748 0.00 0.00 0 +ATOM 5 H 1 1 -3.122 -4.849 -3.779 0.00 0.00 0 +ATOM 6 H 1 1 -3.522 -4.104 -4.990 0.00 0.00 0 +ATOM 7 O 1 1 -5.178 -6.187 -1.461 0.00 0.00 0 +ATOM 8 H 1 1 -6.142 -5.852 -1.612 0.00 0.00 0 +ATOM 9 H 1 1 -5.313 -6.455 -0.473 0.00 0.00 0 +ATOM 10 O 1 1 -2.932 -4.926 -2.170 0.00 0.00 0 +ATOM 11 H 1 1 -3.802 -5.406 -2.045 0.00 0.00 0 +ATOM 12 H 1 1 -3.290 -4.022 -2.002 0.00 0.00 0 +ATOM 13 O 1 1 -3.628 -2.297 -5.180 0.00 0.00 0 +ATOM 14 H 1 1 -2.704 -1.996 -4.947 0.00 0.00 0 +ATOM 15 H 1 1 -3.516 -2.231 -6.167 0.00 0.00 0 +ATOM 16 O 1 1 -5.898 -1.155 -4.718 0.00 0.00 0 +ATOM 17 H 1 1 -5.057 -1.644 -4.996 0.00 0.00 0 +ATOM 18 H 1 1 -5.803 -1.069 -3.765 0.00 0.00 0 +ATOM 19 O 1 1 -3.551 -2.305 -1.429 0.00 0.00 0 +ATOM 20 H 1 1 -2.575 -2.110 -1.593 0.00 0.00 0 +ATOM 21 H 1 1 -3.526 -2.451 -0.464 0.00 0.00 0 +ATOM 22 O 1 1 -5.638 -1.018 -2.170 0.00 0.00 0 +ATOM 23 H 1 1 -4.778 -1.494 -1.821 0.00 0.00 0 +ATOM 24 H 1 1 -6.252 -1.674 -1.909 0.00 0.00 0 +ATOM 25 O 1 1 -1.399 -6.604 -5.418 0.00 0.00 0 +ATOM 26 H 1 1 -2.245 -6.097 -5.255 0.00 0.00 0 +ATOM 27 H 1 1 -1.433 -6.612 -6.399 0.00 0.00 0 +ATOM 28 O 1 1 0.926 -5.340 -4.733 0.00 0.00 0 +ATOM 29 H 1 1 0.090 -5.890 -4.816 0.00 0.00 0 +ATOM 30 H 1 1 1.047 -5.352 -3.726 0.00 0.00 0 +ATOM 31 O 1 1 -1.142 -6.788 -1.058 0.00 0.00 0 +ATOM 32 H 1 1 -1.788 -6.172 -1.375 0.00 0.00 0 +ATOM 33 H 1 1 -1.243 -6.662 -0.068 0.00 0.00 0 +ATOM 34 O 1 1 1.210 -5.315 -2.032 0.00 0.00 0 +ATOM 35 H 1 1 0.528 -5.764 -1.532 0.00 0.00 0 +ATOM 36 H 1 1 2.012 -5.796 -1.810 0.00 0.00 0 +ATOM 37 O 1 1 0.971 -2.474 -5.329 0.00 0.00 0 +ATOM 38 H 1 1 0.940 -3.383 -4.946 0.00 0.00 0 +ATOM 39 H 1 1 0.876 -2.688 -6.291 0.00 0.00 0 +ATOM 40 O 1 1 -1.141 -1.140 -4.632 0.00 0.00 0 +ATOM 41 H 1 1 -0.297 -1.604 -4.785 0.00 0.00 0 +ATOM 42 H 1 1 -1.118 -1.260 -3.619 0.00 0.00 0 +ATOM 43 O 1 1 1.261 -2.642 -1.295 0.00 0.00 0 +ATOM 44 H 1 1 1.246 -3.499 -1.714 0.00 0.00 0 +ATOM 45 H 1 1 2.178 -2.420 -1.502 0.00 0.00 0 +ATOM 46 O 1 1 -1.125 -1.592 -1.798 0.00 0.00 0 +ATOM 47 H 1 1 -0.221 -2.048 -1.686 0.00 0.00 0 +ATOM 48 H 1 1 -0.949 -0.650 -1.498 0.00 0.00 0 +ATOM 49 O 1 1 3.434 -6.092 -5.425 0.00 0.00 0 +ATOM 50 H 1 1 2.516 -5.808 -5.184 0.00 0.00 0 +ATOM 51 H 1 1 3.457 -6.147 -6.479 0.00 0.00 0 +ATOM 52 O 1 1 5.879 -5.422 -4.817 0.00 0.00 0 +ATOM 53 H 1 1 4.920 -5.817 -5.013 0.00 0.00 0 +ATOM 54 H 1 1 5.673 -4.498 -4.926 0.00 0.00 0 +ATOM 55 O 1 1 3.435 -6.722 -1.124 0.00 0.00 0 +ATOM 56 H 1 1 3.502 -7.729 -1.355 0.00 0.00 0 +ATOM 57 H 1 1 3.387 -6.711 -0.085 0.00 0.00 0 +ATOM 58 O 1 1 5.706 -5.349 -1.938 0.00 0.00 0 +ATOM 59 H 1 1 5.716 -5.509 -2.903 0.00 0.00 0 +ATOM 60 H 1 1 4.910 -5.838 -1.678 0.00 0.00 0 +ATOM 61 O 1 1 5.552 -2.471 -5.770 0.00 0.00 0 +ATOM 62 H 1 1 6.290 -1.992 -5.362 0.00 0.00 0 +ATOM 63 H 1 1 4.835 -1.952 -5.422 0.00 0.00 0 +ATOM 64 O 1 1 3.481 -1.177 -4.697 0.00 0.00 0 +ATOM 65 H 1 1 2.570 -1.391 -4.880 0.00 0.00 0 +ATOM 66 H 1 1 3.513 -1.535 -3.843 0.00 0.00 0 +ATOM 67 O 1 1 6.057 -2.760 -1.268 0.00 0.00 0 +ATOM 68 H 1 1 6.120 -3.740 -1.262 0.00 0.00 0 +ATOM 69 H 1 1 5.976 -2.778 -0.302 0.00 0.00 0 +ATOM 70 O 1 1 3.813 -1.771 -1.831 0.00 0.00 0 +ATOM 71 H 1 1 4.663 -2.134 -1.708 0.00 0.00 0 +ATOM 72 H 1 1 3.902 -0.902 -1.490 0.00 0.00 0 +ATOM 73 O 1 1 -5.746 1.462 -5.400 0.00 0.00 0 +ATOM 74 H 1 1 -5.781 0.541 -5.320 0.00 0.00 0 +ATOM 75 H 1 1 -5.717 1.475 -6.443 0.00 0.00 0 +ATOM 76 O 1 1 -3.811 2.748 -4.298 0.00 0.00 0 +ATOM 77 H 1 1 -4.560 2.263 -4.794 0.00 0.00 0 +ATOM 78 H 1 1 -3.079 2.291 -4.682 0.00 0.00 0 +ATOM 79 O 1 1 -5.972 1.557 -1.286 0.00 0.00 0 +ATOM 80 H 1 1 -5.872 0.687 -1.766 0.00 0.00 0 +ATOM 81 H 1 1 -6.740 1.964 -1.665 0.00 0.00 0 +ATOM 82 O 1 1 -3.012 2.897 -1.763 0.00 0.00 0 +ATOM 83 H 1 1 -3.239 2.977 -2.730 0.00 0.00 0 +ATOM 84 H 1 1 -3.812 2.432 -1.515 0.00 0.00 0 +ATOM 85 O 1 1 -3.057 5.307 -5.089 0.00 0.00 0 +ATOM 86 H 1 1 -3.263 4.349 -4.860 0.00 0.00 0 +ATOM 87 H 1 1 -3.888 5.731 -4.999 0.00 0.00 0 +ATOM 88 O 1 1 -5.473 6.461 -4.739 0.00 0.00 0 +ATOM 89 H 1 1 -5.398 7.347 -4.997 0.00 0.00 0 +ATOM 90 H 1 1 -5.264 6.589 -3.786 0.00 0.00 0 +ATOM 91 O 1 1 -3.023 5.430 -0.769 0.00 0.00 0 +ATOM 92 H 1 1 -3.023 4.510 -1.167 0.00 0.00 0 +ATOM 93 H 1 1 -2.086 5.680 -0.991 0.00 0.00 0 +ATOM 94 O 1 1 -5.198 6.883 -2.190 0.00 0.00 0 +ATOM 95 H 1 1 -5.203 7.857 -2.005 0.00 0.00 0 +ATOM 96 H 1 1 -4.493 6.536 -1.663 0.00 0.00 0 +ATOM 97 O 1 1 -1.632 1.350 -5.535 0.00 0.00 0 +ATOM 98 H 1 1 -1.431 0.415 -5.165 0.00 0.00 0 +ATOM 99 H 1 1 -1.578 1.155 -6.497 0.00 0.00 0 +ATOM 100 O 1 1 1.043 2.366 -4.833 0.00 0.00 0 +ATOM 101 H 1 1 0.154 2.162 -5.129 0.00 0.00 0 +ATOM 102 H 1 1 1.017 3.310 -5.158 0.00 0.00 0 +ATOM 103 O 1 1 -0.734 1.082 -1.379 0.00 0.00 0 +ATOM 104 H 1 1 -1.409 1.731 -1.542 0.00 0.00 0 +ATOM 105 H 1 1 0.104 1.635 -1.593 0.00 0.00 0 +ATOM 106 O 1 1 1.365 2.341 -2.074 0.00 0.00 0 +ATOM 107 H 1 1 1.414 2.571 -2.985 0.00 0.00 0 +ATOM 108 H 1 1 1.400 3.200 -1.576 0.00 0.00 0 +ATOM 109 O 1 1 1.226 5.095 -5.221 0.00 0.00 0 +ATOM 110 H 1 1 0.530 5.659 -4.787 0.00 0.00 0 +ATOM 111 H 1 1 2.044 5.720 -5.000 0.00 0.00 0 +ATOM 112 O 1 1 -0.822 6.623 -4.429 0.00 0.00 0 +ATOM 113 H 1 1 -0.985 7.590 -4.702 0.00 0.00 0 +ATOM 114 H 1 1 -1.619 6.108 -4.715 0.00 0.00 0 +ATOM 115 O 1 1 1.358 4.926 -1.328 0.00 0.00 0 +ATOM 116 H 1 1 0.477 5.309 -1.544 0.00 0.00 0 +ATOM 117 H 1 1 1.221 5.032 -0.353 0.00 0.00 0 +ATOM 118 O 1 1 -0.815 6.273 -1.700 0.00 0.00 0 +ATOM 119 H 1 1 -0.792 7.264 -1.379 0.00 0.00 0 +ATOM 120 H 1 1 -0.836 6.527 -2.604 0.00 0.00 0 +ATOM 121 O 1 1 3.521 1.546 -5.358 0.00 0.00 0 +ATOM 122 H 1 1 3.584 0.701 -4.847 0.00 0.00 0 +ATOM 123 H 1 1 2.538 1.759 -5.140 0.00 0.00 0 +ATOM 124 O 1 1 5.648 3.008 -4.643 0.00 0.00 0 +ATOM 125 H 1 1 6.375 2.435 -4.998 0.00 0.00 0 +ATOM 126 H 1 1 4.939 2.536 -5.101 0.00 0.00 0 +ATOM 127 O 1 1 3.521 0.934 -1.103 0.00 0.00 0 +ATOM 128 H 1 1 2.651 1.086 -1.479 0.00 0.00 0 +ATOM 129 H 1 1 4.099 1.745 -1.390 0.00 0.00 0 +ATOM 130 O 1 1 5.209 2.879 -1.982 0.00 0.00 0 +ATOM 131 H 1 1 5.340 2.988 -2.945 0.00 0.00 0 +ATOM 132 H 1 1 5.381 3.828 -1.696 0.00 0.00 0 +ATOM 133 O 1 1 5.574 5.517 -5.519 0.00 0.00 0 +ATOM 134 H 1 1 6.344 5.845 -5.027 0.00 0.00 0 +ATOM 135 H 1 1 5.660 4.582 -5.273 0.00 0.00 0 +ATOM 136 O 1 1 3.204 6.672 -5.016 0.00 0.00 0 +ATOM 137 H 1 1 3.346 7.603 -5.222 0.00 0.00 0 +ATOM 138 H 1 1 4.008 6.229 -5.332 0.00 0.00 0 +ATOM 139 O 1 1 5.898 5.306 -1.611 0.00 0.00 0 +ATOM 140 H 1 1 6.602 5.838 -2.043 0.00 0.00 0 +ATOM 141 H 1 1 5.100 5.886 -1.811 0.00 0.00 0 +ATOM 142 O 1 1 3.511 6.407 -1.950 0.00 0.00 0 +ATOM 143 H 1 1 2.786 5.792 -1.623 0.00 0.00 0 +ATOM 144 H 1 1 3.169 6.624 -2.847 0.00 0.00 0 +ATOM 145 O 1 1 -5.783 -6.994 1.031 0.00 0.00 0 +ATOM 146 H 1 1 -6.556 -6.553 1.380 0.00 0.00 0 +ATOM 147 H 1 1 -5.811 -7.862 1.472 0.00 0.00 0 +ATOM 148 O 1 1 -3.358 -5.083 1.714 0.00 0.00 0 +ATOM 149 H 1 1 -4.090 -5.668 1.547 0.00 0.00 0 +ATOM 150 H 1 1 -2.670 -5.781 1.664 0.00 0.00 0 +ATOM 151 O 1 1 -5.597 -6.328 5.070 0.00 0.00 0 +ATOM 152 H 1 1 -5.598 -6.408 6.093 0.00 0.00 0 +ATOM 153 H 1 1 -6.399 -5.805 5.058 0.00 0.00 0 +ATOM 154 O 1 1 -3.494 -4.878 4.363 0.00 0.00 0 +ATOM 155 H 1 1 -3.582 -4.808 3.355 0.00 0.00 0 +ATOM 156 H 1 1 -4.268 -5.429 4.480 0.00 0.00 0 +ATOM 157 O 1 1 -3.662 -2.617 1.344 0.00 0.00 0 +ATOM 158 H 1 1 -3.463 -3.592 1.504 0.00 0.00 0 +ATOM 159 H 1 1 -2.832 -2.178 1.673 0.00 0.00 0 +ATOM 160 O 1 1 -5.952 -1.458 1.983 0.00 0.00 0 +ATOM 161 H 1 1 -5.291 -1.868 1.469 0.00 0.00 0 +ATOM 162 H 1 1 -5.791 -0.538 1.707 0.00 0.00 0 +ATOM 163 O 1 1 -3.426 -2.540 5.436 0.00 0.00 0 +ATOM 164 H 1 1 -3.513 -3.476 5.067 0.00 0.00 0 +ATOM 165 H 1 1 -2.433 -2.383 5.312 0.00 0.00 0 +ATOM 166 O 1 1 -5.868 -1.581 4.483 0.00 0.00 0 +ATOM 167 H 1 1 -5.674 -1.546 3.526 0.00 0.00 0 +ATOM 168 H 1 1 -4.979 -1.973 4.857 0.00 0.00 0 +ATOM 169 O 1 1 -1.388 -6.668 1.582 0.00 0.00 0 +ATOM 170 H 1 1 -0.536 -6.302 1.829 0.00 0.00 0 +ATOM 171 H 1 1 -1.222 -7.647 1.727 0.00 0.00 0 +ATOM 172 O 1 1 1.089 -5.395 2.013 0.00 0.00 0 +ATOM 173 H 1 1 1.148 -5.256 2.995 0.00 0.00 0 +ATOM 174 H 1 1 1.978 -5.923 1.925 0.00 0.00 0 +ATOM 175 O 1 1 -1.258 -6.136 5.220 0.00 0.00 0 +ATOM 176 H 1 1 -2.026 -5.738 4.883 0.00 0.00 0 +ATOM 177 H 1 1 -1.315 -6.979 4.816 0.00 0.00 0 +ATOM 178 O 1 1 1.161 -5.270 4.654 0.00 0.00 0 +ATOM 179 H 1 1 0.282 -5.562 5.058 0.00 0.00 0 +ATOM 180 H 1 1 1.162 -4.377 5.034 0.00 0.00 0 +ATOM 181 O 1 1 0.889 -2.617 1.269 0.00 0.00 0 +ATOM 182 H 1 1 0.810 -2.797 0.248 0.00 0.00 0 +ATOM 183 H 1 1 0.739 -3.619 1.463 0.00 0.00 0 +ATOM 184 O 1 1 -1.294 -1.546 2.236 0.00 0.00 0 +ATOM 185 H 1 1 -0.443 -1.919 2.006 0.00 0.00 0 +ATOM 186 H 1 1 -1.144 -0.697 1.783 0.00 0.00 0 +ATOM 187 O 1 1 0.857 -2.749 5.400 0.00 0.00 0 +ATOM 188 H 1 1 0.054 -2.207 5.211 0.00 0.00 0 +ATOM 189 H 1 1 1.595 -2.085 5.162 0.00 0.00 0 +ATOM 190 O 1 1 -0.949 -1.086 4.799 0.00 0.00 0 +ATOM 191 H 1 1 -1.237 -1.098 3.858 0.00 0.00 0 +ATOM 192 H 1 1 -1.155 -0.118 4.911 0.00 0.00 0 +ATOM 193 O 1 1 3.406 -6.775 1.428 0.00 0.00 0 +ATOM 194 H 1 1 4.331 -6.491 1.726 0.00 0.00 0 +ATOM 195 H 1 1 3.449 -7.761 1.710 0.00 0.00 0 +ATOM 196 O 1 1 5.711 -5.600 2.091 0.00 0.00 0 +ATOM 197 H 1 1 5.746 -5.316 3.041 0.00 0.00 0 +ATOM 198 H 1 1 5.758 -4.637 1.789 0.00 0.00 0 +ATOM 199 O 1 1 3.465 -6.433 5.321 0.00 0.00 0 +ATOM 200 H 1 1 2.600 -6.071 5.087 0.00 0.00 0 +ATOM 201 H 1 1 3.320 -7.331 4.876 0.00 0.00 0 +ATOM 202 O 1 1 5.818 -4.986 4.698 0.00 0.00 0 +ATOM 203 H 1 1 5.059 -5.415 5.149 0.00 0.00 0 +ATOM 204 H 1 1 5.547 -4.002 4.740 0.00 0.00 0 +ATOM 205 O 1 1 5.491 -2.984 1.378 0.00 0.00 0 +ATOM 206 H 1 1 6.210 -2.448 1.787 0.00 0.00 0 +ATOM 207 H 1 1 4.819 -2.281 1.520 0.00 0.00 0 +ATOM 208 O 1 1 3.076 -1.271 2.155 0.00 0.00 0 +ATOM 209 H 1 1 2.234 -1.818 1.909 0.00 0.00 0 +ATOM 210 H 1 1 2.933 -1.238 3.155 0.00 0.00 0 +ATOM 211 O 1 1 5.340 -2.488 5.088 0.00 0.00 0 +ATOM 212 H 1 1 5.456 -2.506 6.187 0.00 0.00 0 +ATOM 213 H 1 1 6.247 -2.139 4.877 0.00 0.00 0 +ATOM 214 O 1 1 2.795 -1.244 4.754 0.00 0.00 0 +ATOM 215 H 1 1 3.576 -1.861 4.933 0.00 0.00 0 +ATOM 216 H 1 1 3.213 -0.413 5.080 0.00 0.00 0 +ATOM 217 O 1 1 -5.536 1.182 1.319 0.00 0.00 0 +ATOM 218 H 1 1 -5.663 1.244 0.342 0.00 0.00 0 +ATOM 219 H 1 1 -6.315 1.791 1.598 0.00 0.00 0 +ATOM 220 O 1 1 -3.347 2.343 2.107 0.00 0.00 0 +ATOM 221 H 1 1 -4.171 1.860 1.830 0.00 0.00 0 +ATOM 222 H 1 1 -2.703 1.778 1.636 0.00 0.00 0 +ATOM 223 O 1 1 -5.622 1.129 5.264 0.00 0.00 0 +ATOM 224 H 1 1 -5.860 0.213 5.002 0.00 0.00 0 +ATOM 225 H 1 1 -6.409 1.626 4.940 0.00 0.00 0 +ATOM 226 O 1 1 -3.565 2.888 4.673 0.00 0.00 0 +ATOM 227 H 1 1 -3.599 2.803 3.637 0.00 0.00 0 +ATOM 228 H 1 1 -4.148 2.179 4.903 0.00 0.00 0 +ATOM 229 O 1 1 -3.549 5.093 1.731 0.00 0.00 0 +ATOM 230 H 1 1 -3.419 5.176 0.782 0.00 0.00 0 +ATOM 231 H 1 1 -3.520 4.108 1.805 0.00 0.00 0 +ATOM 232 O 1 1 -5.757 6.311 2.158 0.00 0.00 0 +ATOM 233 H 1 1 -4.956 5.730 2.044 0.00 0.00 0 +ATOM 234 H 1 1 -5.680 6.402 3.170 0.00 0.00 0 +ATOM 235 O 1 1 -3.168 5.364 5.619 0.00 0.00 0 +ATOM 236 H 1 1 -3.139 5.368 6.576 0.00 0.00 0 +ATOM 237 H 1 1 -3.146 4.423 5.361 0.00 0.00 0 +ATOM 238 O 1 1 -5.450 6.505 4.803 0.00 0.00 0 +ATOM 239 H 1 1 -5.583 7.360 5.117 0.00 0.00 0 +ATOM 240 H 1 1 -4.553 6.386 5.174 0.00 0.00 0 +ATOM 241 O 1 1 -1.137 0.842 1.111 0.00 0.00 0 +ATOM 242 H 1 1 -1.039 0.723 0.119 0.00 0.00 0 +ATOM 243 H 1 1 -0.355 1.601 1.324 0.00 0.00 0 +ATOM 244 O 1 1 0.834 2.402 1.960 0.00 0.00 0 +ATOM 245 H 1 1 0.911 2.533 2.951 0.00 0.00 0 +ATOM 246 H 1 1 1.720 2.249 1.954 0.00 0.00 0 +ATOM 247 O 1 1 -1.511 1.347 5.152 0.00 0.00 0 +ATOM 248 H 1 1 -2.133 2.072 5.043 0.00 0.00 0 +ATOM 249 H 1 1 -0.746 1.928 4.983 0.00 0.00 0 +ATOM 250 O 1 1 1.042 2.809 4.412 0.00 0.00 0 +ATOM 251 H 1 1 1.045 3.676 4.842 0.00 0.00 0 +ATOM 252 H 1 1 1.896 2.461 4.735 0.00 0.00 0 +ATOM 253 O 1 1 0.983 4.991 1.142 0.00 0.00 0 +ATOM 254 H 1 1 0.694 4.084 1.417 0.00 0.00 0 +ATOM 255 H 1 1 0.353 5.571 1.659 0.00 0.00 0 +ATOM 256 O 1 1 -1.080 6.408 2.048 0.00 0.00 0 +ATOM 257 H 1 1 -1.942 5.922 2.003 0.00 0.00 0 +ATOM 258 H 1 1 -1.007 6.488 2.984 0.00 0.00 0 +ATOM 259 O 1 1 1.251 5.094 5.566 0.00 0.00 0 +ATOM 260 H 1 1 1.133 5.066 6.525 0.00 0.00 0 +ATOM 261 H 1 1 1.999 5.694 5.335 0.00 0.00 0 +ATOM 262 O 1 1 -0.932 6.657 4.677 0.00 0.00 0 +ATOM 263 H 1 1 -1.696 6.428 5.140 0.00 0.00 0 +ATOM 264 H 1 1 -0.265 6.193 5.111 0.00 0.00 0 +ATOM 265 O 1 1 3.481 1.298 1.469 0.00 0.00 0 +ATOM 266 H 1 1 3.429 1.156 0.506 0.00 0.00 0 +ATOM 267 H 1 1 3.365 0.390 1.755 0.00 0.00 0 +ATOM 268 O 1 1 5.769 2.431 2.113 0.00 0.00 0 +ATOM 269 H 1 1 4.854 2.104 1.978 0.00 0.00 0 +ATOM 270 H 1 1 5.536 3.331 1.717 0.00 0.00 0 +ATOM 271 O 1 1 3.511 1.483 5.328 0.00 0.00 0 +ATOM 272 H 1 1 3.432 1.434 6.338 0.00 0.00 0 +ATOM 273 H 1 1 4.266 2.074 5.242 0.00 0.00 0 +ATOM 274 O 1 1 5.810 2.848 4.813 0.00 0.00 0 +ATOM 275 H 1 1 5.754 2.952 3.813 0.00 0.00 0 +ATOM 276 H 1 1 5.993 3.762 5.005 0.00 0.00 0 +ATOM 277 O 1 1 5.640 4.769 1.159 0.00 0.00 0 +ATOM 278 H 1 1 5.757 4.841 0.194 0.00 0.00 0 +ATOM 279 H 1 1 6.304 5.363 1.573 0.00 0.00 0 +ATOM 280 O 1 1 3.452 6.223 1.846 0.00 0.00 0 +ATOM 281 H 1 1 2.595 5.842 1.604 0.00 0.00 0 +ATOM 282 H 1 1 4.155 5.645 1.457 0.00 0.00 0 +ATOM 283 O 1 1 5.618 5.776 5.187 0.00 0.00 0 +ATOM 284 H 1 1 5.685 5.601 6.163 0.00 0.00 0 +ATOM 285 H 1 1 6.497 6.106 4.972 0.00 0.00 0 +ATOM 286 O 1 1 3.316 6.687 4.385 0.00 0.00 0 +ATOM 287 H 1 1 3.532 6.473 3.329 0.00 0.00 0 +ATOM 288 H 1 1 4.175 6.224 4.685 0.00 0.00 0 +END +TITLE Step: 580 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.360 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.277 -6.689 -5.514 0.00 0.00 0 +ATOM 2 H 1 1 -4.568 -6.078 -5.198 0.00 0.00 0 +ATOM 3 H 1 1 -6.113 -6.249 -5.115 0.00 0.00 0 +ATOM 4 O 1 1 -3.314 -5.055 -4.747 0.00 0.00 0 +ATOM 5 H 1 1 -3.082 -4.905 -3.820 0.00 0.00 0 +ATOM 6 H 1 1 -3.595 -4.155 -5.009 0.00 0.00 0 +ATOM 7 O 1 1 -5.170 -6.189 -1.453 0.00 0.00 0 +ATOM 8 H 1 1 -6.056 -5.887 -1.619 0.00 0.00 0 +ATOM 9 H 1 1 -5.286 -6.452 -0.526 0.00 0.00 0 +ATOM 10 O 1 1 -2.941 -4.917 -2.175 0.00 0.00 0 +ATOM 11 H 1 1 -3.838 -5.413 -2.036 0.00 0.00 0 +ATOM 12 H 1 1 -3.321 -4.056 -2.045 0.00 0.00 0 +ATOM 13 O 1 1 -3.624 -2.299 -5.204 0.00 0.00 0 +ATOM 14 H 1 1 -2.746 -1.941 -4.981 0.00 0.00 0 +ATOM 15 H 1 1 -3.487 -2.266 -6.139 0.00 0.00 0 +ATOM 16 O 1 1 -5.883 -1.155 -4.727 0.00 0.00 0 +ATOM 17 H 1 1 -5.074 -1.628 -4.936 0.00 0.00 0 +ATOM 18 H 1 1 -5.815 -1.023 -3.699 0.00 0.00 0 +ATOM 19 O 1 1 -3.563 -2.311 -1.429 0.00 0.00 0 +ATOM 20 H 1 1 -2.595 -2.114 -1.565 0.00 0.00 0 +ATOM 21 H 1 1 -3.537 -2.399 -0.439 0.00 0.00 0 +ATOM 22 O 1 1 -5.636 -1.011 -2.175 0.00 0.00 0 +ATOM 23 H 1 1 -4.821 -1.469 -1.771 0.00 0.00 0 +ATOM 24 H 1 1 -6.266 -1.733 -1.877 0.00 0.00 0 +ATOM 25 O 1 1 -1.401 -6.599 -5.434 0.00 0.00 0 +ATOM 26 H 1 1 -2.200 -6.035 -5.259 0.00 0.00 0 +ATOM 27 H 1 1 -1.436 -6.618 -6.425 0.00 0.00 0 +ATOM 28 O 1 1 0.932 -5.352 -4.736 0.00 0.00 0 +ATOM 29 H 1 1 0.174 -5.899 -4.829 0.00 0.00 0 +ATOM 30 H 1 1 1.032 -5.430 -3.785 0.00 0.00 0 +ATOM 31 O 1 1 -1.140 -6.788 -1.067 0.00 0.00 0 +ATOM 32 H 1 1 -1.830 -6.171 -1.432 0.00 0.00 0 +ATOM 33 H 1 1 -1.265 -6.651 -0.037 0.00 0.00 0 +ATOM 34 O 1 1 1.221 -5.308 -2.042 0.00 0.00 0 +ATOM 35 H 1 1 0.524 -5.800 -1.512 0.00 0.00 0 +ATOM 36 H 1 1 2.059 -5.890 -1.815 0.00 0.00 0 +ATOM 37 O 1 1 0.976 -2.470 -5.337 0.00 0.00 0 +ATOM 38 H 1 1 0.919 -3.386 -4.923 0.00 0.00 0 +ATOM 39 H 1 1 0.829 -2.679 -6.303 0.00 0.00 0 +ATOM 40 O 1 1 -1.166 -1.137 -4.634 0.00 0.00 0 +ATOM 41 H 1 1 -0.357 -1.622 -4.803 0.00 0.00 0 +ATOM 42 H 1 1 -1.098 -1.263 -3.635 0.00 0.00 0 +ATOM 43 O 1 1 1.255 -2.643 -1.296 0.00 0.00 0 +ATOM 44 H 1 1 1.240 -3.599 -1.674 0.00 0.00 0 +ATOM 45 H 1 1 2.202 -2.398 -1.492 0.00 0.00 0 +ATOM 46 O 1 1 -1.118 -1.597 -1.794 0.00 0.00 0 +ATOM 47 H 1 1 -0.201 -1.986 -1.692 0.00 0.00 0 +ATOM 48 H 1 1 -0.916 -0.678 -1.522 0.00 0.00 0 +ATOM 49 O 1 1 3.439 -6.094 -5.447 0.00 0.00 0 +ATOM 50 H 1 1 2.536 -5.843 -5.210 0.00 0.00 0 +ATOM 51 H 1 1 3.426 -6.149 -6.471 0.00 0.00 0 +ATOM 52 O 1 1 5.881 -5.418 -4.826 0.00 0.00 0 +ATOM 53 H 1 1 4.963 -5.795 -5.031 0.00 0.00 0 +ATOM 54 H 1 1 5.728 -4.437 -4.978 0.00 0.00 0 +ATOM 55 O 1 1 3.427 -6.718 -1.128 0.00 0.00 0 +ATOM 56 H 1 1 3.500 -7.645 -1.295 0.00 0.00 0 +ATOM 57 H 1 1 3.356 -6.683 -0.132 0.00 0.00 0 +ATOM 58 O 1 1 5.713 -5.360 -1.940 0.00 0.00 0 +ATOM 59 H 1 1 5.757 -5.482 -2.905 0.00 0.00 0 +ATOM 60 H 1 1 4.842 -5.804 -1.704 0.00 0.00 0 +ATOM 61 O 1 1 5.551 -2.451 -5.780 0.00 0.00 0 +ATOM 62 H 1 1 6.264 -2.006 -5.335 0.00 0.00 0 +ATOM 63 H 1 1 4.808 -1.917 -5.458 0.00 0.00 0 +ATOM 64 O 1 1 3.481 -1.182 -4.713 0.00 0.00 0 +ATOM 65 H 1 1 2.484 -1.423 -4.934 0.00 0.00 0 +ATOM 66 H 1 1 3.419 -1.466 -3.795 0.00 0.00 0 +ATOM 67 O 1 1 6.067 -2.752 -1.258 0.00 0.00 0 +ATOM 68 H 1 1 6.048 -3.726 -1.293 0.00 0.00 0 +ATOM 69 H 1 1 5.927 -2.799 -0.330 0.00 0.00 0 +ATOM 70 O 1 1 3.819 -1.776 -1.845 0.00 0.00 0 +ATOM 71 H 1 1 4.675 -2.167 -1.675 0.00 0.00 0 +ATOM 72 H 1 1 3.886 -0.876 -1.468 0.00 0.00 0 +ATOM 73 O 1 1 -5.754 1.481 -5.421 0.00 0.00 0 +ATOM 74 H 1 1 -5.772 0.520 -5.315 0.00 0.00 0 +ATOM 75 H 1 1 -5.697 1.445 -6.376 0.00 0.00 0 +ATOM 76 O 1 1 -3.804 2.746 -4.313 0.00 0.00 0 +ATOM 77 H 1 1 -4.523 2.228 -4.698 0.00 0.00 0 +ATOM 78 H 1 1 -3.049 2.277 -4.742 0.00 0.00 0 +ATOM 79 O 1 1 -5.974 1.555 -1.272 0.00 0.00 0 +ATOM 80 H 1 1 -5.904 0.661 -1.716 0.00 0.00 0 +ATOM 81 H 1 1 -6.748 1.923 -1.679 0.00 0.00 0 +ATOM 82 O 1 1 -3.004 2.905 -1.761 0.00 0.00 0 +ATOM 83 H 1 1 -3.273 2.959 -2.657 0.00 0.00 0 +ATOM 84 H 1 1 -3.836 2.458 -1.588 0.00 0.00 0 +ATOM 85 O 1 1 -3.057 5.306 -5.121 0.00 0.00 0 +ATOM 86 H 1 1 -3.246 4.349 -4.871 0.00 0.00 0 +ATOM 87 H 1 1 -3.991 5.704 -4.978 0.00 0.00 0 +ATOM 88 O 1 1 -5.487 6.448 -4.736 0.00 0.00 0 +ATOM 89 H 1 1 -5.347 7.454 -5.040 0.00 0.00 0 +ATOM 90 H 1 1 -5.224 6.490 -3.769 0.00 0.00 0 +ATOM 91 O 1 1 -3.017 5.437 -0.765 0.00 0.00 0 +ATOM 92 H 1 1 -2.992 4.542 -1.155 0.00 0.00 0 +ATOM 93 H 1 1 -2.042 5.692 -1.005 0.00 0.00 0 +ATOM 94 O 1 1 -5.211 6.882 -2.201 0.00 0.00 0 +ATOM 95 H 1 1 -5.211 7.872 -1.966 0.00 0.00 0 +ATOM 96 H 1 1 -4.445 6.478 -1.640 0.00 0.00 0 +ATOM 97 O 1 1 -1.629 1.352 -5.531 0.00 0.00 0 +ATOM 98 H 1 1 -1.398 0.411 -5.164 0.00 0.00 0 +ATOM 99 H 1 1 -1.573 1.137 -6.542 0.00 0.00 0 +ATOM 100 O 1 1 1.026 2.377 -4.854 0.00 0.00 0 +ATOM 101 H 1 1 0.147 2.139 -5.185 0.00 0.00 0 +ATOM 102 H 1 1 1.023 3.344 -5.193 0.00 0.00 0 +ATOM 103 O 1 1 -0.751 1.082 -1.389 0.00 0.00 0 +ATOM 104 H 1 1 -1.409 1.815 -1.565 0.00 0.00 0 +ATOM 105 H 1 1 0.115 1.606 -1.594 0.00 0.00 0 +ATOM 106 O 1 1 1.362 2.340 -2.061 0.00 0.00 0 +ATOM 107 H 1 1 1.437 2.562 -2.979 0.00 0.00 0 +ATOM 108 H 1 1 1.370 3.267 -1.633 0.00 0.00 0 +ATOM 109 O 1 1 1.236 5.102 -5.247 0.00 0.00 0 +ATOM 110 H 1 1 0.619 5.597 -4.800 0.00 0.00 0 +ATOM 111 H 1 1 1.999 5.679 -5.038 0.00 0.00 0 +ATOM 112 O 1 1 -0.821 6.635 -4.447 0.00 0.00 0 +ATOM 113 H 1 1 -0.964 7.508 -4.722 0.00 0.00 0 +ATOM 114 H 1 1 -1.630 6.112 -4.655 0.00 0.00 0 +ATOM 115 O 1 1 1.365 4.915 -1.327 0.00 0.00 0 +ATOM 116 H 1 1 0.464 5.329 -1.560 0.00 0.00 0 +ATOM 117 H 1 1 1.208 5.029 -0.277 0.00 0.00 0 +ATOM 118 O 1 1 -0.802 6.277 -1.700 0.00 0.00 0 +ATOM 119 H 1 1 -0.800 7.272 -1.323 0.00 0.00 0 +ATOM 120 H 1 1 -0.868 6.521 -2.667 0.00 0.00 0 +ATOM 121 O 1 1 3.527 1.546 -5.378 0.00 0.00 0 +ATOM 122 H 1 1 3.555 0.700 -4.844 0.00 0.00 0 +ATOM 123 H 1 1 2.575 1.719 -5.138 0.00 0.00 0 +ATOM 124 O 1 1 5.642 3.005 -4.653 0.00 0.00 0 +ATOM 125 H 1 1 6.442 2.512 -4.987 0.00 0.00 0 +ATOM 126 H 1 1 4.930 2.509 -5.117 0.00 0.00 0 +ATOM 127 O 1 1 3.520 0.941 -1.099 0.00 0.00 0 +ATOM 128 H 1 1 2.652 1.159 -1.536 0.00 0.00 0 +ATOM 129 H 1 1 4.101 1.740 -1.429 0.00 0.00 0 +ATOM 130 O 1 1 5.205 2.851 -1.993 0.00 0.00 0 +ATOM 131 H 1 1 5.345 3.004 -2.995 0.00 0.00 0 +ATOM 132 H 1 1 5.433 3.789 -1.739 0.00 0.00 0 +ATOM 133 O 1 1 5.569 5.517 -5.533 0.00 0.00 0 +ATOM 134 H 1 1 6.360 5.837 -5.114 0.00 0.00 0 +ATOM 135 H 1 1 5.660 4.574 -5.227 0.00 0.00 0 +ATOM 136 O 1 1 3.215 6.678 -5.022 0.00 0.00 0 +ATOM 137 H 1 1 3.358 7.630 -5.193 0.00 0.00 0 +ATOM 138 H 1 1 4.004 6.313 -5.359 0.00 0.00 0 +ATOM 139 O 1 1 5.891 5.306 -1.619 0.00 0.00 0 +ATOM 140 H 1 1 6.606 5.743 -2.099 0.00 0.00 0 +ATOM 141 H 1 1 5.123 5.833 -1.768 0.00 0.00 0 +ATOM 142 O 1 1 3.514 6.392 -1.951 0.00 0.00 0 +ATOM 143 H 1 1 2.765 5.753 -1.711 0.00 0.00 0 +ATOM 144 H 1 1 3.182 6.588 -2.820 0.00 0.00 0 +ATOM 145 O 1 1 -5.776 -6.998 1.026 0.00 0.00 0 +ATOM 146 H 1 1 -6.536 -6.555 1.435 0.00 0.00 0 +ATOM 147 H 1 1 -5.791 -7.918 1.499 0.00 0.00 0 +ATOM 148 O 1 1 -3.345 -5.060 1.722 0.00 0.00 0 +ATOM 149 H 1 1 -4.113 -5.684 1.528 0.00 0.00 0 +ATOM 150 H 1 1 -2.584 -5.727 1.647 0.00 0.00 0 +ATOM 151 O 1 1 -5.585 -6.334 5.100 0.00 0.00 0 +ATOM 152 H 1 1 -5.539 -6.441 6.032 0.00 0.00 0 +ATOM 153 H 1 1 -6.455 -5.810 5.027 0.00 0.00 0 +ATOM 154 O 1 1 -3.474 -4.860 4.353 0.00 0.00 0 +ATOM 155 H 1 1 -3.583 -4.748 3.419 0.00 0.00 0 +ATOM 156 H 1 1 -4.242 -5.423 4.466 0.00 0.00 0 +ATOM 157 O 1 1 -3.661 -2.604 1.328 0.00 0.00 0 +ATOM 158 H 1 1 -3.502 -3.572 1.609 0.00 0.00 0 +ATOM 159 H 1 1 -2.767 -2.312 1.600 0.00 0.00 0 +ATOM 160 O 1 1 -5.963 -1.464 1.995 0.00 0.00 0 +ATOM 161 H 1 1 -5.277 -1.891 1.462 0.00 0.00 0 +ATOM 162 H 1 1 -5.865 -0.574 1.711 0.00 0.00 0 +ATOM 163 O 1 1 -3.434 -2.540 5.448 0.00 0.00 0 +ATOM 164 H 1 1 -3.465 -3.476 5.132 0.00 0.00 0 +ATOM 165 H 1 1 -2.463 -2.403 5.276 0.00 0.00 0 +ATOM 166 O 1 1 -5.860 -1.579 4.498 0.00 0.00 0 +ATOM 167 H 1 1 -5.732 -1.583 3.513 0.00 0.00 0 +ATOM 168 H 1 1 -5.002 -2.036 4.857 0.00 0.00 0 +ATOM 169 O 1 1 -1.382 -6.674 1.554 0.00 0.00 0 +ATOM 170 H 1 1 -0.525 -6.304 1.831 0.00 0.00 0 +ATOM 171 H 1 1 -1.221 -7.621 1.747 0.00 0.00 0 +ATOM 172 O 1 1 1.093 -5.386 2.002 0.00 0.00 0 +ATOM 173 H 1 1 1.223 -5.224 2.977 0.00 0.00 0 +ATOM 174 H 1 1 1.952 -5.914 1.920 0.00 0.00 0 +ATOM 175 O 1 1 -1.255 -6.147 5.235 0.00 0.00 0 +ATOM 176 H 1 1 -2.005 -5.617 4.865 0.00 0.00 0 +ATOM 177 H 1 1 -1.303 -7.009 4.740 0.00 0.00 0 +ATOM 178 O 1 1 1.163 -5.258 4.672 0.00 0.00 0 +ATOM 179 H 1 1 0.332 -5.630 5.036 0.00 0.00 0 +ATOM 180 H 1 1 1.199 -4.351 5.056 0.00 0.00 0 +ATOM 181 O 1 1 0.888 -2.619 1.267 0.00 0.00 0 +ATOM 182 H 1 1 0.825 -2.788 0.284 0.00 0.00 0 +ATOM 183 H 1 1 0.713 -3.507 1.432 0.00 0.00 0 +ATOM 184 O 1 1 -1.305 -1.544 2.241 0.00 0.00 0 +ATOM 185 H 1 1 -0.441 -1.876 1.951 0.00 0.00 0 +ATOM 186 H 1 1 -1.122 -0.685 1.860 0.00 0.00 0 +ATOM 187 O 1 1 0.854 -2.758 5.427 0.00 0.00 0 +ATOM 188 H 1 1 0.075 -2.189 5.239 0.00 0.00 0 +ATOM 189 H 1 1 1.551 -2.048 5.101 0.00 0.00 0 +ATOM 190 O 1 1 -0.941 -1.086 4.824 0.00 0.00 0 +ATOM 191 H 1 1 -1.286 -1.085 3.858 0.00 0.00 0 +ATOM 192 H 1 1 -1.138 -0.163 4.920 0.00 0.00 0 +ATOM 193 O 1 1 3.419 -6.793 1.438 0.00 0.00 0 +ATOM 194 H 1 1 4.295 -6.466 1.732 0.00 0.00 0 +ATOM 195 H 1 1 3.417 -7.701 1.682 0.00 0.00 0 +ATOM 196 O 1 1 5.697 -5.604 2.109 0.00 0.00 0 +ATOM 197 H 1 1 5.743 -5.309 3.075 0.00 0.00 0 +ATOM 198 H 1 1 5.751 -4.665 1.779 0.00 0.00 0 +ATOM 199 O 1 1 3.454 -6.423 5.331 0.00 0.00 0 +ATOM 200 H 1 1 2.608 -6.062 5.057 0.00 0.00 0 +ATOM 201 H 1 1 3.316 -7.357 4.947 0.00 0.00 0 +ATOM 202 O 1 1 5.812 -4.998 4.703 0.00 0.00 0 +ATOM 203 H 1 1 5.109 -5.428 5.174 0.00 0.00 0 +ATOM 204 H 1 1 5.566 -3.996 4.756 0.00 0.00 0 +ATOM 205 O 1 1 5.466 -2.984 1.369 0.00 0.00 0 +ATOM 206 H 1 1 6.262 -2.414 1.797 0.00 0.00 0 +ATOM 207 H 1 1 4.785 -2.299 1.564 0.00 0.00 0 +ATOM 208 O 1 1 3.071 -1.278 2.154 0.00 0.00 0 +ATOM 209 H 1 1 2.256 -1.747 1.906 0.00 0.00 0 +ATOM 210 H 1 1 2.918 -1.219 3.159 0.00 0.00 0 +ATOM 211 O 1 1 5.328 -2.499 5.099 0.00 0.00 0 +ATOM 212 H 1 1 5.434 -2.498 6.114 0.00 0.00 0 +ATOM 213 H 1 1 6.238 -2.147 4.872 0.00 0.00 0 +ATOM 214 O 1 1 2.802 -1.254 4.761 0.00 0.00 0 +ATOM 215 H 1 1 3.555 -1.832 4.971 0.00 0.00 0 +ATOM 216 H 1 1 3.181 -0.378 5.090 0.00 0.00 0 +ATOM 217 O 1 1 -5.532 1.183 1.312 0.00 0.00 0 +ATOM 218 H 1 1 -5.632 1.298 0.317 0.00 0.00 0 +ATOM 219 H 1 1 -6.290 1.690 1.595 0.00 0.00 0 +ATOM 220 O 1 1 -3.352 2.341 2.119 0.00 0.00 0 +ATOM 221 H 1 1 -4.159 1.848 1.812 0.00 0.00 0 +ATOM 222 H 1 1 -2.686 1.769 1.651 0.00 0.00 0 +ATOM 223 O 1 1 -5.630 1.129 5.289 0.00 0.00 0 +ATOM 224 H 1 1 -5.887 0.211 5.043 0.00 0.00 0 +ATOM 225 H 1 1 -6.375 1.581 4.905 0.00 0.00 0 +ATOM 226 O 1 1 -3.551 2.894 4.687 0.00 0.00 0 +ATOM 227 H 1 1 -3.662 2.825 3.671 0.00 0.00 0 +ATOM 228 H 1 1 -4.161 2.223 4.942 0.00 0.00 0 +ATOM 229 O 1 1 -3.541 5.099 1.742 0.00 0.00 0 +ATOM 230 H 1 1 -3.456 5.234 0.781 0.00 0.00 0 +ATOM 231 H 1 1 -3.434 4.110 1.782 0.00 0.00 0 +ATOM 232 O 1 1 -5.750 6.321 2.174 0.00 0.00 0 +ATOM 233 H 1 1 -4.991 5.687 2.083 0.00 0.00 0 +ATOM 234 H 1 1 -5.778 6.395 3.106 0.00 0.00 0 +ATOM 235 O 1 1 -3.166 5.377 5.627 0.00 0.00 0 +ATOM 236 H 1 1 -3.160 5.322 6.618 0.00 0.00 0 +ATOM 237 H 1 1 -3.127 4.416 5.408 0.00 0.00 0 +ATOM 238 O 1 1 -5.468 6.501 4.815 0.00 0.00 0 +ATOM 239 H 1 1 -5.612 7.417 5.120 0.00 0.00 0 +ATOM 240 H 1 1 -4.612 6.339 5.144 0.00 0.00 0 +ATOM 241 O 1 1 -1.130 0.844 1.106 0.00 0.00 0 +ATOM 242 H 1 1 -1.061 0.716 0.124 0.00 0.00 0 +ATOM 243 H 1 1 -0.387 1.542 1.328 0.00 0.00 0 +ATOM 244 O 1 1 0.836 2.397 1.972 0.00 0.00 0 +ATOM 245 H 1 1 0.859 2.532 3.070 0.00 0.00 0 +ATOM 246 H 1 1 1.839 2.272 1.902 0.00 0.00 0 +ATOM 247 O 1 1 -1.516 1.322 5.170 0.00 0.00 0 +ATOM 248 H 1 1 -2.176 2.047 5.011 0.00 0.00 0 +ATOM 249 H 1 1 -0.736 1.882 4.981 0.00 0.00 0 +ATOM 250 O 1 1 1.029 2.798 4.419 0.00 0.00 0 +ATOM 251 H 1 1 1.077 3.717 4.854 0.00 0.00 0 +ATOM 252 H 1 1 1.902 2.427 4.760 0.00 0.00 0 +ATOM 253 O 1 1 1.001 5.001 1.139 0.00 0.00 0 +ATOM 254 H 1 1 0.669 4.112 1.416 0.00 0.00 0 +ATOM 255 H 1 1 0.370 5.587 1.707 0.00 0.00 0 +ATOM 256 O 1 1 -1.098 6.431 2.052 0.00 0.00 0 +ATOM 257 H 1 1 -1.932 5.924 1.980 0.00 0.00 0 +ATOM 258 H 1 1 -0.978 6.434 3.065 0.00 0.00 0 +ATOM 259 O 1 1 1.235 5.076 5.561 0.00 0.00 0 +ATOM 260 H 1 1 1.149 5.128 6.562 0.00 0.00 0 +ATOM 261 H 1 1 1.973 5.738 5.362 0.00 0.00 0 +ATOM 262 O 1 1 -0.940 6.662 4.684 0.00 0.00 0 +ATOM 263 H 1 1 -1.736 6.352 5.236 0.00 0.00 0 +ATOM 264 H 1 1 -0.150 6.284 5.143 0.00 0.00 0 +ATOM 265 O 1 1 3.490 1.295 1.480 0.00 0.00 0 +ATOM 266 H 1 1 3.433 1.215 0.503 0.00 0.00 0 +ATOM 267 H 1 1 3.396 0.376 1.742 0.00 0.00 0 +ATOM 268 O 1 1 5.769 2.446 2.117 0.00 0.00 0 +ATOM 269 H 1 1 4.854 2.057 1.989 0.00 0.00 0 +ATOM 270 H 1 1 5.567 3.354 1.738 0.00 0.00 0 +ATOM 271 O 1 1 3.514 1.493 5.340 0.00 0.00 0 +ATOM 272 H 1 1 3.410 1.507 6.348 0.00 0.00 0 +ATOM 273 H 1 1 4.304 2.130 5.294 0.00 0.00 0 +ATOM 274 O 1 1 5.817 2.832 4.808 0.00 0.00 0 +ATOM 275 H 1 1 5.784 2.922 3.832 0.00 0.00 0 +ATOM 276 H 1 1 5.937 3.771 4.990 0.00 0.00 0 +ATOM 277 O 1 1 5.636 4.760 1.154 0.00 0.00 0 +ATOM 278 H 1 1 5.802 4.830 0.194 0.00 0.00 0 +ATOM 279 H 1 1 6.320 5.354 1.494 0.00 0.00 0 +ATOM 280 O 1 1 3.460 6.207 1.861 0.00 0.00 0 +ATOM 281 H 1 1 2.628 5.844 1.632 0.00 0.00 0 +ATOM 282 H 1 1 4.163 5.596 1.402 0.00 0.00 0 +ATOM 283 O 1 1 5.623 5.789 5.205 0.00 0.00 0 +ATOM 284 H 1 1 5.654 5.643 6.200 0.00 0.00 0 +ATOM 285 H 1 1 6.518 6.096 5.018 0.00 0.00 0 +ATOM 286 O 1 1 3.320 6.680 4.391 0.00 0.00 0 +ATOM 287 H 1 1 3.523 6.447 3.434 0.00 0.00 0 +ATOM 288 H 1 1 4.120 6.252 4.641 0.00 0.00 0 +END +TITLE Step: 590 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.384 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.271 -6.695 -5.528 0.00 0.00 0 +ATOM 2 H 1 1 -4.553 -6.009 -5.240 0.00 0.00 0 +ATOM 3 H 1 1 -6.052 -6.242 -5.121 0.00 0.00 0 +ATOM 4 O 1 1 -3.338 -5.058 -4.747 0.00 0.00 0 +ATOM 5 H 1 1 -3.014 -4.968 -3.819 0.00 0.00 0 +ATOM 6 H 1 1 -3.655 -4.203 -5.009 0.00 0.00 0 +ATOM 7 O 1 1 -5.158 -6.194 -1.448 0.00 0.00 0 +ATOM 8 H 1 1 -6.024 -5.894 -1.623 0.00 0.00 0 +ATOM 9 H 1 1 -5.278 -6.463 -0.541 0.00 0.00 0 +ATOM 10 O 1 1 -2.955 -4.914 -2.178 0.00 0.00 0 +ATOM 11 H 1 1 -3.804 -5.404 -2.001 0.00 0.00 0 +ATOM 12 H 1 1 -3.339 -4.027 -2.056 0.00 0.00 0 +ATOM 13 O 1 1 -3.619 -2.300 -5.225 0.00 0.00 0 +ATOM 14 H 1 1 -2.785 -1.871 -4.985 0.00 0.00 0 +ATOM 15 H 1 1 -3.472 -2.296 -6.190 0.00 0.00 0 +ATOM 16 O 1 1 -5.875 -1.154 -4.731 0.00 0.00 0 +ATOM 17 H 1 1 -5.033 -1.647 -4.862 0.00 0.00 0 +ATOM 18 H 1 1 -5.800 -0.999 -3.689 0.00 0.00 0 +ATOM 19 O 1 1 -3.577 -2.319 -1.423 0.00 0.00 0 +ATOM 20 H 1 1 -2.608 -2.098 -1.558 0.00 0.00 0 +ATOM 21 H 1 1 -3.569 -2.344 -0.434 0.00 0.00 0 +ATOM 22 O 1 1 -5.635 -1.005 -2.177 0.00 0.00 0 +ATOM 23 H 1 1 -4.869 -1.426 -1.767 0.00 0.00 0 +ATOM 24 H 1 1 -6.282 -1.757 -1.851 0.00 0.00 0 +ATOM 25 O 1 1 -1.400 -6.596 -5.449 0.00 0.00 0 +ATOM 26 H 1 1 -2.138 -5.962 -5.260 0.00 0.00 0 +ATOM 27 H 1 1 -1.425 -6.598 -6.421 0.00 0.00 0 +ATOM 28 O 1 1 0.939 -5.363 -4.738 0.00 0.00 0 +ATOM 29 H 1 1 0.178 -5.943 -4.884 0.00 0.00 0 +ATOM 30 H 1 1 1.024 -5.488 -3.786 0.00 0.00 0 +ATOM 31 O 1 1 -1.138 -6.784 -1.072 0.00 0.00 0 +ATOM 32 H 1 1 -1.837 -6.167 -1.482 0.00 0.00 0 +ATOM 33 H 1 1 -1.287 -6.653 -0.102 0.00 0.00 0 +ATOM 34 O 1 1 1.235 -5.308 -2.046 0.00 0.00 0 +ATOM 35 H 1 1 0.564 -5.806 -1.534 0.00 0.00 0 +ATOM 36 H 1 1 2.039 -5.918 -1.812 0.00 0.00 0 +ATOM 37 O 1 1 0.979 -2.471 -5.341 0.00 0.00 0 +ATOM 38 H 1 1 0.911 -3.339 -4.958 0.00 0.00 0 +ATOM 39 H 1 1 0.815 -2.677 -6.309 0.00 0.00 0 +ATOM 40 O 1 1 -1.191 -1.131 -4.626 0.00 0.00 0 +ATOM 41 H 1 1 -0.365 -1.659 -4.873 0.00 0.00 0 +ATOM 42 H 1 1 -1.111 -1.240 -3.711 0.00 0.00 0 +ATOM 43 O 1 1 1.252 -2.648 -1.302 0.00 0.00 0 +ATOM 44 H 1 1 1.249 -3.630 -1.605 0.00 0.00 0 +ATOM 45 H 1 1 2.210 -2.376 -1.475 0.00 0.00 0 +ATOM 46 O 1 1 -1.105 -1.604 -1.791 0.00 0.00 0 +ATOM 47 H 1 1 -0.204 -1.916 -1.671 0.00 0.00 0 +ATOM 48 H 1 1 -0.893 -0.683 -1.563 0.00 0.00 0 +ATOM 49 O 1 1 3.448 -6.099 -5.466 0.00 0.00 0 +ATOM 50 H 1 1 2.526 -5.845 -5.249 0.00 0.00 0 +ATOM 51 H 1 1 3.381 -6.145 -6.415 0.00 0.00 0 +ATOM 52 O 1 1 5.884 -5.413 -4.830 0.00 0.00 0 +ATOM 53 H 1 1 5.024 -5.743 -5.047 0.00 0.00 0 +ATOM 54 H 1 1 5.788 -4.453 -5.045 0.00 0.00 0 +ATOM 55 O 1 1 3.417 -6.707 -1.136 0.00 0.00 0 +ATOM 56 H 1 1 3.502 -7.640 -1.240 0.00 0.00 0 +ATOM 57 H 1 1 3.348 -6.661 -0.174 0.00 0.00 0 +ATOM 58 O 1 1 5.720 -5.374 -1.940 0.00 0.00 0 +ATOM 59 H 1 1 5.790 -5.453 -2.895 0.00 0.00 0 +ATOM 60 H 1 1 4.819 -5.754 -1.743 0.00 0.00 0 +ATOM 61 O 1 1 5.549 -2.434 -5.788 0.00 0.00 0 +ATOM 62 H 1 1 6.297 -1.978 -5.278 0.00 0.00 0 +ATOM 63 H 1 1 4.748 -1.874 -5.468 0.00 0.00 0 +ATOM 64 O 1 1 3.473 -1.189 -4.727 0.00 0.00 0 +ATOM 65 H 1 1 2.523 -1.443 -4.983 0.00 0.00 0 +ATOM 66 H 1 1 3.363 -1.408 -3.721 0.00 0.00 0 +ATOM 67 O 1 1 6.080 -2.747 -1.251 0.00 0.00 0 +ATOM 68 H 1 1 5.975 -3.716 -1.385 0.00 0.00 0 +ATOM 69 H 1 1 5.857 -2.803 -0.266 0.00 0.00 0 +ATOM 70 O 1 1 3.815 -1.775 -1.858 0.00 0.00 0 +ATOM 71 H 1 1 4.769 -2.213 -1.621 0.00 0.00 0 +ATOM 72 H 1 1 3.879 -0.845 -1.443 0.00 0.00 0 +ATOM 73 O 1 1 -5.761 1.500 -5.439 0.00 0.00 0 +ATOM 74 H 1 1 -5.781 0.465 -5.278 0.00 0.00 0 +ATOM 75 H 1 1 -5.662 1.413 -6.374 0.00 0.00 0 +ATOM 76 O 1 1 -3.789 2.747 -4.326 0.00 0.00 0 +ATOM 77 H 1 1 -4.543 2.178 -4.615 0.00 0.00 0 +ATOM 78 H 1 1 -3.024 2.256 -4.794 0.00 0.00 0 +ATOM 79 O 1 1 -5.971 1.551 -1.258 0.00 0.00 0 +ATOM 80 H 1 1 -5.951 0.657 -1.656 0.00 0.00 0 +ATOM 81 H 1 1 -6.807 1.901 -1.691 0.00 0.00 0 +ATOM 82 O 1 1 -2.997 2.913 -1.753 0.00 0.00 0 +ATOM 83 H 1 1 -3.300 2.949 -2.698 0.00 0.00 0 +ATOM 84 H 1 1 -3.851 2.471 -1.625 0.00 0.00 0 +ATOM 85 O 1 1 -3.062 5.303 -5.148 0.00 0.00 0 +ATOM 86 H 1 1 -3.231 4.396 -4.867 0.00 0.00 0 +ATOM 87 H 1 1 -4.037 5.654 -4.964 0.00 0.00 0 +ATOM 88 O 1 1 -5.498 6.437 -4.734 0.00 0.00 0 +ATOM 89 H 1 1 -5.326 7.471 -5.065 0.00 0.00 0 +ATOM 90 H 1 1 -5.234 6.437 -3.751 0.00 0.00 0 +ATOM 91 O 1 1 -3.008 5.443 -0.761 0.00 0.00 0 +ATOM 92 H 1 1 -2.969 4.559 -1.149 0.00 0.00 0 +ATOM 93 H 1 1 -2.068 5.701 -1.023 0.00 0.00 0 +ATOM 94 O 1 1 -5.221 6.879 -2.207 0.00 0.00 0 +ATOM 95 H 1 1 -5.192 7.815 -1.932 0.00 0.00 0 +ATOM 96 H 1 1 -4.465 6.488 -1.658 0.00 0.00 0 +ATOM 97 O 1 1 -1.623 1.349 -5.528 0.00 0.00 0 +ATOM 98 H 1 1 -1.394 0.468 -5.185 0.00 0.00 0 +ATOM 99 H 1 1 -1.582 1.148 -6.505 0.00 0.00 0 +ATOM 100 O 1 1 1.009 2.392 -4.879 0.00 0.00 0 +ATOM 101 H 1 1 0.127 2.095 -5.217 0.00 0.00 0 +ATOM 102 H 1 1 1.045 3.319 -5.180 0.00 0.00 0 +ATOM 103 O 1 1 -0.768 1.084 -1.401 0.00 0.00 0 +ATOM 104 H 1 1 -1.384 1.857 -1.586 0.00 0.00 0 +ATOM 105 H 1 1 0.093 1.545 -1.610 0.00 0.00 0 +ATOM 106 O 1 1 1.359 2.342 -2.043 0.00 0.00 0 +ATOM 107 H 1 1 1.441 2.557 -3.040 0.00 0.00 0 +ATOM 108 H 1 1 1.358 3.296 -1.742 0.00 0.00 0 +ATOM 109 O 1 1 1.251 5.100 -5.271 0.00 0.00 0 +ATOM 110 H 1 1 0.587 5.616 -4.740 0.00 0.00 0 +ATOM 111 H 1 1 1.997 5.680 -5.079 0.00 0.00 0 +ATOM 112 O 1 1 -0.817 6.639 -4.457 0.00 0.00 0 +ATOM 113 H 1 1 -1.006 7.528 -4.796 0.00 0.00 0 +ATOM 114 H 1 1 -1.659 6.157 -4.624 0.00 0.00 0 +ATOM 115 O 1 1 1.372 4.905 -1.323 0.00 0.00 0 +ATOM 116 H 1 1 0.492 5.345 -1.562 0.00 0.00 0 +ATOM 117 H 1 1 1.216 5.006 -0.260 0.00 0.00 0 +ATOM 118 O 1 1 -0.789 6.288 -1.701 0.00 0.00 0 +ATOM 119 H 1 1 -0.828 7.188 -1.319 0.00 0.00 0 +ATOM 120 H 1 1 -0.888 6.504 -2.710 0.00 0.00 0 +ATOM 121 O 1 1 3.532 1.540 -5.394 0.00 0.00 0 +ATOM 122 H 1 1 3.554 0.706 -4.900 0.00 0.00 0 +ATOM 123 H 1 1 2.632 1.721 -5.149 0.00 0.00 0 +ATOM 124 O 1 1 5.639 3.002 -4.663 0.00 0.00 0 +ATOM 125 H 1 1 6.489 2.585 -4.954 0.00 0.00 0 +ATOM 126 H 1 1 4.913 2.474 -5.106 0.00 0.00 0 +ATOM 127 O 1 1 3.516 0.952 -1.098 0.00 0.00 0 +ATOM 128 H 1 1 2.686 1.253 -1.568 0.00 0.00 0 +ATOM 129 H 1 1 4.075 1.670 -1.441 0.00 0.00 0 +ATOM 130 O 1 1 5.202 2.821 -2.008 0.00 0.00 0 +ATOM 131 H 1 1 5.341 2.993 -2.995 0.00 0.00 0 +ATOM 132 H 1 1 5.494 3.735 -1.789 0.00 0.00 0 +ATOM 133 O 1 1 5.563 5.513 -5.544 0.00 0.00 0 +ATOM 134 H 1 1 6.433 5.856 -5.188 0.00 0.00 0 +ATOM 135 H 1 1 5.646 4.581 -5.177 0.00 0.00 0 +ATOM 136 O 1 1 3.218 6.690 -5.020 0.00 0.00 0 +ATOM 137 H 1 1 3.377 7.636 -5.155 0.00 0.00 0 +ATOM 138 H 1 1 4.098 6.357 -5.402 0.00 0.00 0 +ATOM 139 O 1 1 5.885 5.303 -1.620 0.00 0.00 0 +ATOM 140 H 1 1 6.608 5.674 -2.141 0.00 0.00 0 +ATOM 141 H 1 1 5.071 5.841 -1.749 0.00 0.00 0 +ATOM 142 O 1 1 3.514 6.374 -1.948 0.00 0.00 0 +ATOM 143 H 1 1 2.773 5.730 -1.801 0.00 0.00 0 +ATOM 144 H 1 1 3.214 6.549 -2.827 0.00 0.00 0 +ATOM 145 O 1 1 -5.766 -7.006 1.023 0.00 0.00 0 +ATOM 146 H 1 1 -6.543 -6.556 1.508 0.00 0.00 0 +ATOM 147 H 1 1 -5.768 -7.926 1.495 0.00 0.00 0 +ATOM 148 O 1 1 -3.338 -5.042 1.729 0.00 0.00 0 +ATOM 149 H 1 1 -4.077 -5.666 1.511 0.00 0.00 0 +ATOM 150 H 1 1 -2.510 -5.659 1.626 0.00 0.00 0 +ATOM 151 O 1 1 -5.575 -6.341 5.125 0.00 0.00 0 +ATOM 152 H 1 1 -5.480 -6.460 6.048 0.00 0.00 0 +ATOM 153 H 1 1 -6.478 -5.829 4.975 0.00 0.00 0 +ATOM 154 O 1 1 -3.452 -4.844 4.346 0.00 0.00 0 +ATOM 155 H 1 1 -3.569 -4.692 3.409 0.00 0.00 0 +ATOM 156 H 1 1 -4.265 -5.457 4.497 0.00 0.00 0 +ATOM 157 O 1 1 -3.655 -2.588 1.311 0.00 0.00 0 +ATOM 158 H 1 1 -3.558 -3.535 1.673 0.00 0.00 0 +ATOM 159 H 1 1 -2.716 -2.405 1.549 0.00 0.00 0 +ATOM 160 O 1 1 -5.978 -1.475 2.005 0.00 0.00 0 +ATOM 161 H 1 1 -5.204 -1.917 1.469 0.00 0.00 0 +ATOM 162 H 1 1 -5.902 -0.522 1.705 0.00 0.00 0 +ATOM 163 O 1 1 -3.437 -2.541 5.456 0.00 0.00 0 +ATOM 164 H 1 1 -3.415 -3.490 5.181 0.00 0.00 0 +ATOM 165 H 1 1 -2.555 -2.400 5.230 0.00 0.00 0 +ATOM 166 O 1 1 -5.847 -1.582 4.515 0.00 0.00 0 +ATOM 167 H 1 1 -5.807 -1.617 3.492 0.00 0.00 0 +ATOM 168 H 1 1 -5.084 -2.034 4.810 0.00 0.00 0 +ATOM 169 O 1 1 -1.375 -6.680 1.527 0.00 0.00 0 +ATOM 170 H 1 1 -0.503 -6.290 1.827 0.00 0.00 0 +ATOM 171 H 1 1 -1.226 -7.631 1.764 0.00 0.00 0 +ATOM 172 O 1 1 1.099 -5.378 1.994 0.00 0.00 0 +ATOM 173 H 1 1 1.276 -5.192 2.947 0.00 0.00 0 +ATOM 174 H 1 1 1.874 -5.875 1.884 0.00 0.00 0 +ATOM 175 O 1 1 -1.253 -6.162 5.247 0.00 0.00 0 +ATOM 176 H 1 1 -1.983 -5.521 4.847 0.00 0.00 0 +ATOM 177 H 1 1 -1.291 -7.004 4.696 0.00 0.00 0 +ATOM 178 O 1 1 1.168 -5.246 4.687 0.00 0.00 0 +ATOM 179 H 1 1 0.349 -5.672 5.014 0.00 0.00 0 +ATOM 180 H 1 1 1.188 -4.303 5.075 0.00 0.00 0 +ATOM 181 O 1 1 0.886 -2.615 1.262 0.00 0.00 0 +ATOM 182 H 1 1 0.891 -2.714 0.322 0.00 0.00 0 +ATOM 183 H 1 1 0.686 -3.510 1.457 0.00 0.00 0 +ATOM 184 O 1 1 -1.316 -1.545 2.246 0.00 0.00 0 +ATOM 185 H 1 1 -0.400 -1.872 1.892 0.00 0.00 0 +ATOM 186 H 1 1 -1.136 -0.604 1.909 0.00 0.00 0 +ATOM 187 O 1 1 0.855 -2.769 5.451 0.00 0.00 0 +ATOM 188 H 1 1 0.073 -2.138 5.238 0.00 0.00 0 +ATOM 189 H 1 1 1.481 -2.065 5.060 0.00 0.00 0 +ATOM 190 O 1 1 -0.940 -1.093 4.841 0.00 0.00 0 +ATOM 191 H 1 1 -1.289 -1.110 3.921 0.00 0.00 0 +ATOM 192 H 1 1 -1.145 -0.117 4.953 0.00 0.00 0 +ATOM 193 O 1 1 3.429 -6.806 1.449 0.00 0.00 0 +ATOM 194 H 1 1 4.276 -6.433 1.743 0.00 0.00 0 +ATOM 195 H 1 1 3.406 -7.728 1.684 0.00 0.00 0 +ATOM 196 O 1 1 5.686 -5.603 2.129 0.00 0.00 0 +ATOM 197 H 1 1 5.734 -5.348 3.082 0.00 0.00 0 +ATOM 198 H 1 1 5.712 -4.718 1.758 0.00 0.00 0 +ATOM 199 O 1 1 3.442 -6.418 5.338 0.00 0.00 0 +ATOM 200 H 1 1 2.577 -6.013 5.013 0.00 0.00 0 +ATOM 201 H 1 1 3.357 -7.336 5.037 0.00 0.00 0 +ATOM 202 O 1 1 5.809 -5.007 4.704 0.00 0.00 0 +ATOM 203 H 1 1 5.088 -5.440 5.205 0.00 0.00 0 +ATOM 204 H 1 1 5.582 -4.047 4.795 0.00 0.00 0 +ATOM 205 O 1 1 5.449 -2.975 1.364 0.00 0.00 0 +ATOM 206 H 1 1 6.235 -2.449 1.750 0.00 0.00 0 +ATOM 207 H 1 1 4.747 -2.355 1.600 0.00 0.00 0 +ATOM 208 O 1 1 3.069 -1.282 2.154 0.00 0.00 0 +ATOM 209 H 1 1 2.263 -1.689 1.874 0.00 0.00 0 +ATOM 210 H 1 1 2.910 -1.216 3.108 0.00 0.00 0 +ATOM 211 O 1 1 5.315 -2.513 5.104 0.00 0.00 0 +ATOM 212 H 1 1 5.409 -2.484 6.036 0.00 0.00 0 +ATOM 213 H 1 1 6.223 -2.144 4.866 0.00 0.00 0 +ATOM 214 O 1 1 2.812 -1.257 4.770 0.00 0.00 0 +ATOM 215 H 1 1 3.558 -1.797 5.006 0.00 0.00 0 +ATOM 216 H 1 1 3.122 -0.381 5.062 0.00 0.00 0 +ATOM 217 O 1 1 -5.527 1.180 1.301 0.00 0.00 0 +ATOM 218 H 1 1 -5.621 1.351 0.317 0.00 0.00 0 +ATOM 219 H 1 1 -6.330 1.624 1.608 0.00 0.00 0 +ATOM 220 O 1 1 -3.357 2.342 2.130 0.00 0.00 0 +ATOM 221 H 1 1 -4.156 1.837 1.802 0.00 0.00 0 +ATOM 222 H 1 1 -2.675 1.784 1.698 0.00 0.00 0 +ATOM 223 O 1 1 -5.637 1.126 5.313 0.00 0.00 0 +ATOM 224 H 1 1 -5.874 0.227 5.073 0.00 0.00 0 +ATOM 225 H 1 1 -6.389 1.566 4.868 0.00 0.00 0 +ATOM 226 O 1 1 -3.534 2.906 4.696 0.00 0.00 0 +ATOM 227 H 1 1 -3.687 2.831 3.755 0.00 0.00 0 +ATOM 228 H 1 1 -4.232 2.205 4.996 0.00 0.00 0 +ATOM 229 O 1 1 -3.532 5.102 1.754 0.00 0.00 0 +ATOM 230 H 1 1 -3.475 5.298 0.726 0.00 0.00 0 +ATOM 231 H 1 1 -3.360 4.144 1.771 0.00 0.00 0 +ATOM 232 O 1 1 -5.746 6.330 2.184 0.00 0.00 0 +ATOM 233 H 1 1 -4.988 5.685 2.118 0.00 0.00 0 +ATOM 234 H 1 1 -5.857 6.377 3.150 0.00 0.00 0 +ATOM 235 O 1 1 -3.163 5.390 5.636 0.00 0.00 0 +ATOM 236 H 1 1 -3.179 5.278 6.646 0.00 0.00 0 +ATOM 237 H 1 1 -3.140 4.419 5.424 0.00 0.00 0 +ATOM 238 O 1 1 -5.493 6.501 4.824 0.00 0.00 0 +ATOM 239 H 1 1 -5.607 7.477 5.104 0.00 0.00 0 +ATOM 240 H 1 1 -4.572 6.248 5.135 0.00 0.00 0 +ATOM 241 O 1 1 -1.125 0.850 1.102 0.00 0.00 0 +ATOM 242 H 1 1 -1.053 0.752 0.133 0.00 0.00 0 +ATOM 243 H 1 1 -0.447 1.416 1.322 0.00 0.00 0 +ATOM 244 O 1 1 0.840 2.395 1.987 0.00 0.00 0 +ATOM 245 H 1 1 0.795 2.520 3.083 0.00 0.00 0 +ATOM 246 H 1 1 1.871 2.273 1.847 0.00 0.00 0 +ATOM 247 O 1 1 -1.518 1.306 5.188 0.00 0.00 0 +ATOM 248 H 1 1 -2.243 1.993 4.966 0.00 0.00 0 +ATOM 249 H 1 1 -0.732 1.807 4.955 0.00 0.00 0 +ATOM 250 O 1 1 1.018 2.788 4.426 0.00 0.00 0 +ATOM 251 H 1 1 1.103 3.741 4.852 0.00 0.00 0 +ATOM 252 H 1 1 1.859 2.404 4.760 0.00 0.00 0 +ATOM 253 O 1 1 1.014 5.013 1.139 0.00 0.00 0 +ATOM 254 H 1 1 0.680 4.145 1.412 0.00 0.00 0 +ATOM 255 H 1 1 0.406 5.561 1.679 0.00 0.00 0 +ATOM 256 O 1 1 -1.113 6.453 2.059 0.00 0.00 0 +ATOM 257 H 1 1 -1.936 5.938 1.965 0.00 0.00 0 +ATOM 258 H 1 1 -0.980 6.393 3.115 0.00 0.00 0 +ATOM 259 O 1 1 1.221 5.063 5.551 0.00 0.00 0 +ATOM 260 H 1 1 1.192 5.171 6.593 0.00 0.00 0 +ATOM 261 H 1 1 1.912 5.731 5.387 0.00 0.00 0 +ATOM 262 O 1 1 -0.951 6.668 4.693 0.00 0.00 0 +ATOM 263 H 1 1 -1.721 6.262 5.274 0.00 0.00 0 +ATOM 264 H 1 1 -0.080 6.359 5.158 0.00 0.00 0 +ATOM 265 O 1 1 3.501 1.301 1.493 0.00 0.00 0 +ATOM 266 H 1 1 3.454 1.234 0.488 0.00 0.00 0 +ATOM 267 H 1 1 3.414 0.318 1.719 0.00 0.00 0 +ATOM 268 O 1 1 5.766 2.458 2.122 0.00 0.00 0 +ATOM 269 H 1 1 4.886 1.988 1.975 0.00 0.00 0 +ATOM 270 H 1 1 5.627 3.376 1.743 0.00 0.00 0 +ATOM 271 O 1 1 3.519 1.510 5.355 0.00 0.00 0 +ATOM 272 H 1 1 3.419 1.572 6.305 0.00 0.00 0 +ATOM 273 H 1 1 4.308 2.114 5.317 0.00 0.00 0 +ATOM 274 O 1 1 5.823 2.819 4.798 0.00 0.00 0 +ATOM 275 H 1 1 5.806 2.847 3.840 0.00 0.00 0 +ATOM 276 H 1 1 5.873 3.778 4.976 0.00 0.00 0 +ATOM 277 O 1 1 5.628 4.754 1.148 0.00 0.00 0 +ATOM 278 H 1 1 5.854 4.837 0.189 0.00 0.00 0 +ATOM 279 H 1 1 6.356 5.352 1.430 0.00 0.00 0 +ATOM 280 O 1 1 3.475 6.192 1.874 0.00 0.00 0 +ATOM 281 H 1 1 2.604 5.783 1.608 0.00 0.00 0 +ATOM 282 H 1 1 4.099 5.589 1.406 0.00 0.00 0 +ATOM 283 O 1 1 5.623 5.797 5.223 0.00 0.00 0 +ATOM 284 H 1 1 5.647 5.710 6.199 0.00 0.00 0 +ATOM 285 H 1 1 6.580 6.091 5.067 0.00 0.00 0 +ATOM 286 O 1 1 3.318 6.673 4.395 0.00 0.00 0 +ATOM 287 H 1 1 3.464 6.441 3.523 0.00 0.00 0 +ATOM 288 H 1 1 4.153 6.254 4.671 0.00 0.00 0 +END +TITLE Step: 600 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.404 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.264 -6.697 -5.538 0.00 0.00 0 +ATOM 2 H 1 1 -4.570 -6.009 -5.305 0.00 0.00 0 +ATOM 3 H 1 1 -5.992 -6.243 -5.145 0.00 0.00 0 +ATOM 4 O 1 1 -3.361 -5.065 -4.747 0.00 0.00 0 +ATOM 5 H 1 1 -2.955 -5.016 -3.805 0.00 0.00 0 +ATOM 6 H 1 1 -3.703 -4.180 -4.987 0.00 0.00 0 +ATOM 7 O 1 1 -5.139 -6.201 -1.448 0.00 0.00 0 +ATOM 8 H 1 1 -6.083 -5.870 -1.637 0.00 0.00 0 +ATOM 9 H 1 1 -5.288 -6.494 -0.479 0.00 0.00 0 +ATOM 10 O 1 1 -2.971 -4.915 -2.178 0.00 0.00 0 +ATOM 11 H 1 1 -3.757 -5.407 -1.941 0.00 0.00 0 +ATOM 12 H 1 1 -3.330 -3.982 -2.036 0.00 0.00 0 +ATOM 13 O 1 1 -3.613 -2.303 -5.244 0.00 0.00 0 +ATOM 14 H 1 1 -2.817 -1.786 -4.964 0.00 0.00 0 +ATOM 15 H 1 1 -3.485 -2.333 -6.264 0.00 0.00 0 +ATOM 16 O 1 1 -5.870 -1.152 -4.728 0.00 0.00 0 +ATOM 17 H 1 1 -4.969 -1.680 -4.806 0.00 0.00 0 +ATOM 18 H 1 1 -5.794 -1.004 -3.747 0.00 0.00 0 +ATOM 19 O 1 1 -3.590 -2.330 -1.412 0.00 0.00 0 +ATOM 20 H 1 1 -2.627 -2.071 -1.562 0.00 0.00 0 +ATOM 21 H 1 1 -3.611 -2.290 -0.441 0.00 0.00 0 +ATOM 22 O 1 1 -5.644 -1.001 -2.176 0.00 0.00 0 +ATOM 23 H 1 1 -4.852 -1.399 -1.769 0.00 0.00 0 +ATOM 24 H 1 1 -6.262 -1.702 -1.845 0.00 0.00 0 +ATOM 25 O 1 1 -1.399 -6.597 -5.460 0.00 0.00 0 +ATOM 26 H 1 1 -2.083 -5.904 -5.258 0.00 0.00 0 +ATOM 27 H 1 1 -1.407 -6.564 -6.432 0.00 0.00 0 +ATOM 28 O 1 1 0.945 -5.373 -4.740 0.00 0.00 0 +ATOM 29 H 1 1 0.155 -5.976 -4.960 0.00 0.00 0 +ATOM 30 H 1 1 1.022 -5.516 -3.750 0.00 0.00 0 +ATOM 31 O 1 1 -1.140 -6.776 -1.081 0.00 0.00 0 +ATOM 32 H 1 1 -1.789 -6.191 -1.500 0.00 0.00 0 +ATOM 33 H 1 1 -1.317 -6.653 -0.174 0.00 0.00 0 +ATOM 34 O 1 1 1.253 -5.312 -2.045 0.00 0.00 0 +ATOM 35 H 1 1 0.608 -5.802 -1.581 0.00 0.00 0 +ATOM 36 H 1 1 1.976 -5.877 -1.821 0.00 0.00 0 +ATOM 37 O 1 1 0.980 -2.470 -5.344 0.00 0.00 0 +ATOM 38 H 1 1 0.913 -3.351 -5.002 0.00 0.00 0 +ATOM 39 H 1 1 0.833 -2.662 -6.304 0.00 0.00 0 +ATOM 40 O 1 1 -1.211 -1.125 -4.624 0.00 0.00 0 +ATOM 41 H 1 1 -0.395 -1.670 -4.942 0.00 0.00 0 +ATOM 42 H 1 1 -1.127 -1.230 -3.678 0.00 0.00 0 +ATOM 43 O 1 1 1.252 -2.658 -1.314 0.00 0.00 0 +ATOM 44 H 1 1 1.272 -3.592 -1.532 0.00 0.00 0 +ATOM 45 H 1 1 2.179 -2.370 -1.446 0.00 0.00 0 +ATOM 46 O 1 1 -1.093 -1.606 -1.792 0.00 0.00 0 +ATOM 47 H 1 1 -0.171 -1.902 -1.632 0.00 0.00 0 +ATOM 48 H 1 1 -0.896 -0.651 -1.615 0.00 0.00 0 +ATOM 49 O 1 1 3.454 -6.108 -5.477 0.00 0.00 0 +ATOM 50 H 1 1 2.518 -5.817 -5.286 0.00 0.00 0 +ATOM 51 H 1 1 3.344 -6.146 -6.431 0.00 0.00 0 +ATOM 52 O 1 1 5.895 -5.404 -4.829 0.00 0.00 0 +ATOM 53 H 1 1 5.001 -5.703 -5.094 0.00 0.00 0 +ATOM 54 H 1 1 5.835 -4.524 -5.127 0.00 0.00 0 +ATOM 55 O 1 1 3.404 -6.692 -1.149 0.00 0.00 0 +ATOM 56 H 1 1 3.511 -7.713 -1.206 0.00 0.00 0 +ATOM 57 H 1 1 3.361 -6.644 -0.157 0.00 0.00 0 +ATOM 58 O 1 1 5.729 -5.388 -1.940 0.00 0.00 0 +ATOM 59 H 1 1 5.802 -5.438 -2.904 0.00 0.00 0 +ATOM 60 H 1 1 4.832 -5.700 -1.789 0.00 0.00 0 +ATOM 61 O 1 1 5.549 -2.414 -5.788 0.00 0.00 0 +ATOM 62 H 1 1 6.305 -1.954 -5.256 0.00 0.00 0 +ATOM 63 H 1 1 4.738 -1.865 -5.466 0.00 0.00 0 +ATOM 64 O 1 1 3.458 -1.198 -4.735 0.00 0.00 0 +ATOM 65 H 1 1 2.634 -1.476 -5.041 0.00 0.00 0 +ATOM 66 H 1 1 3.352 -1.333 -3.749 0.00 0.00 0 +ATOM 67 O 1 1 6.093 -2.744 -1.238 0.00 0.00 0 +ATOM 68 H 1 1 5.919 -3.708 -1.508 0.00 0.00 0 +ATOM 69 H 1 1 5.812 -2.803 -0.230 0.00 0.00 0 +ATOM 70 O 1 1 3.814 -1.770 -1.868 0.00 0.00 0 +ATOM 71 H 1 1 4.775 -2.191 -1.609 0.00 0.00 0 +ATOM 72 H 1 1 3.866 -0.877 -1.446 0.00 0.00 0 +ATOM 73 O 1 1 -5.767 1.511 -5.447 0.00 0.00 0 +ATOM 74 H 1 1 -5.799 0.504 -5.239 0.00 0.00 0 +ATOM 75 H 1 1 -5.629 1.385 -6.464 0.00 0.00 0 +ATOM 76 O 1 1 -3.769 2.746 -4.338 0.00 0.00 0 +ATOM 77 H 1 1 -4.576 2.145 -4.555 0.00 0.00 0 +ATOM 78 H 1 1 -3.052 2.261 -4.808 0.00 0.00 0 +ATOM 79 O 1 1 -5.970 1.548 -1.246 0.00 0.00 0 +ATOM 80 H 1 1 -5.989 0.650 -1.596 0.00 0.00 0 +ATOM 81 H 1 1 -6.814 1.868 -1.655 0.00 0.00 0 +ATOM 82 O 1 1 -2.997 2.921 -1.749 0.00 0.00 0 +ATOM 83 H 1 1 -3.273 2.942 -2.764 0.00 0.00 0 +ATOM 84 H 1 1 -3.843 2.481 -1.607 0.00 0.00 0 +ATOM 85 O 1 1 -3.075 5.302 -5.171 0.00 0.00 0 +ATOM 86 H 1 1 -3.235 4.404 -4.840 0.00 0.00 0 +ATOM 87 H 1 1 -3.984 5.588 -4.974 0.00 0.00 0 +ATOM 88 O 1 1 -5.506 6.431 -4.733 0.00 0.00 0 +ATOM 89 H 1 1 -5.338 7.360 -5.045 0.00 0.00 0 +ATOM 90 H 1 1 -5.295 6.448 -3.753 0.00 0.00 0 +ATOM 91 O 1 1 -3.000 5.453 -0.759 0.00 0.00 0 +ATOM 92 H 1 1 -2.944 4.546 -1.151 0.00 0.00 0 +ATOM 93 H 1 1 -2.128 5.720 -1.046 0.00 0.00 0 +ATOM 94 O 1 1 -5.228 6.872 -2.212 0.00 0.00 0 +ATOM 95 H 1 1 -5.162 7.773 -1.890 0.00 0.00 0 +ATOM 96 H 1 1 -4.547 6.531 -1.698 0.00 0.00 0 +ATOM 97 O 1 1 -1.616 1.349 -5.524 0.00 0.00 0 +ATOM 98 H 1 1 -1.410 0.487 -5.199 0.00 0.00 0 +ATOM 99 H 1 1 -1.599 1.172 -6.444 0.00 0.00 0 +ATOM 100 O 1 1 0.989 2.401 -4.902 0.00 0.00 0 +ATOM 101 H 1 1 0.125 2.069 -5.224 0.00 0.00 0 +ATOM 102 H 1 1 1.058 3.312 -5.159 0.00 0.00 0 +ATOM 103 O 1 1 -0.786 1.088 -1.411 0.00 0.00 0 +ATOM 104 H 1 1 -1.338 1.841 -1.590 0.00 0.00 0 +ATOM 105 H 1 1 0.079 1.482 -1.644 0.00 0.00 0 +ATOM 106 O 1 1 1.358 2.347 -2.031 0.00 0.00 0 +ATOM 107 H 1 1 1.416 2.514 -3.025 0.00 0.00 0 +ATOM 108 H 1 1 1.360 3.310 -1.836 0.00 0.00 0 +ATOM 109 O 1 1 1.261 5.094 -5.288 0.00 0.00 0 +ATOM 110 H 1 1 0.547 5.631 -4.717 0.00 0.00 0 +ATOM 111 H 1 1 2.062 5.731 -5.124 0.00 0.00 0 +ATOM 112 O 1 1 -0.812 6.642 -4.462 0.00 0.00 0 +ATOM 113 H 1 1 -1.084 7.576 -4.884 0.00 0.00 0 +ATOM 114 H 1 1 -1.697 6.211 -4.626 0.00 0.00 0 +ATOM 115 O 1 1 1.376 4.895 -1.316 0.00 0.00 0 +ATOM 116 H 1 1 0.548 5.360 -1.549 0.00 0.00 0 +ATOM 117 H 1 1 1.251 4.970 -0.321 0.00 0.00 0 +ATOM 118 O 1 1 -0.774 6.298 -1.708 0.00 0.00 0 +ATOM 119 H 1 1 -0.851 7.144 -1.324 0.00 0.00 0 +ATOM 120 H 1 1 -0.897 6.476 -2.668 0.00 0.00 0 +ATOM 121 O 1 1 3.540 1.532 -5.405 0.00 0.00 0 +ATOM 122 H 1 1 3.580 0.679 -4.978 0.00 0.00 0 +ATOM 123 H 1 1 2.627 1.767 -5.159 0.00 0.00 0 +ATOM 124 O 1 1 5.637 3.000 -4.672 0.00 0.00 0 +ATOM 125 H 1 1 6.503 2.616 -4.927 0.00 0.00 0 +ATOM 126 H 1 1 4.920 2.433 -5.080 0.00 0.00 0 +ATOM 127 O 1 1 3.506 0.963 -1.096 0.00 0.00 0 +ATOM 128 H 1 1 2.742 1.347 -1.549 0.00 0.00 0 +ATOM 129 H 1 1 4.105 1.618 -1.457 0.00 0.00 0 +ATOM 130 O 1 1 5.204 2.794 -2.029 0.00 0.00 0 +ATOM 131 H 1 1 5.323 2.949 -2.963 0.00 0.00 0 +ATOM 132 H 1 1 5.538 3.694 -1.812 0.00 0.00 0 +ATOM 133 O 1 1 5.562 5.511 -5.552 0.00 0.00 0 +ATOM 134 H 1 1 6.475 5.872 -5.279 0.00 0.00 0 +ATOM 135 H 1 1 5.610 4.606 -5.147 0.00 0.00 0 +ATOM 136 O 1 1 3.224 6.703 -5.017 0.00 0.00 0 +ATOM 137 H 1 1 3.397 7.645 -5.103 0.00 0.00 0 +ATOM 138 H 1 1 4.156 6.383 -5.398 0.00 0.00 0 +ATOM 139 O 1 1 5.882 5.295 -1.617 0.00 0.00 0 +ATOM 140 H 1 1 6.599 5.637 -2.168 0.00 0.00 0 +ATOM 141 H 1 1 5.013 5.867 -1.749 0.00 0.00 0 +ATOM 142 O 1 1 3.510 6.358 -1.945 0.00 0.00 0 +ATOM 143 H 1 1 2.788 5.704 -1.853 0.00 0.00 0 +ATOM 144 H 1 1 3.259 6.525 -2.879 0.00 0.00 0 +ATOM 145 O 1 1 -5.756 -7.010 1.024 0.00 0.00 0 +ATOM 146 H 1 1 -6.510 -6.598 1.536 0.00 0.00 0 +ATOM 147 H 1 1 -5.754 -7.886 1.465 0.00 0.00 0 +ATOM 148 O 1 1 -3.332 -5.028 1.739 0.00 0.00 0 +ATOM 149 H 1 1 -4.000 -5.639 1.485 0.00 0.00 0 +ATOM 150 H 1 1 -2.487 -5.577 1.601 0.00 0.00 0 +ATOM 151 O 1 1 -5.567 -6.345 5.139 0.00 0.00 0 +ATOM 152 H 1 1 -5.444 -6.465 6.158 0.00 0.00 0 +ATOM 153 H 1 1 -6.430 -5.879 4.944 0.00 0.00 0 +ATOM 154 O 1 1 -3.432 -4.830 4.345 0.00 0.00 0 +ATOM 155 H 1 1 -3.534 -4.655 3.351 0.00 0.00 0 +ATOM 156 H 1 1 -4.237 -5.455 4.537 0.00 0.00 0 +ATOM 157 O 1 1 -3.648 -2.572 1.294 0.00 0.00 0 +ATOM 158 H 1 1 -3.627 -3.489 1.678 0.00 0.00 0 +ATOM 159 H 1 1 -2.690 -2.440 1.507 0.00 0.00 0 +ATOM 160 O 1 1 -5.991 -1.487 2.004 0.00 0.00 0 +ATOM 161 H 1 1 -5.161 -1.885 1.549 0.00 0.00 0 +ATOM 162 H 1 1 -5.915 -0.511 1.717 0.00 0.00 0 +ATOM 163 O 1 1 -3.444 -2.545 5.465 0.00 0.00 0 +ATOM 164 H 1 1 -3.395 -3.513 5.210 0.00 0.00 0 +ATOM 165 H 1 1 -2.557 -2.344 5.153 0.00 0.00 0 +ATOM 166 O 1 1 -5.843 -1.584 4.530 0.00 0.00 0 +ATOM 167 H 1 1 -5.873 -1.639 3.506 0.00 0.00 0 +ATOM 168 H 1 1 -5.069 -2.057 4.769 0.00 0.00 0 +ATOM 169 O 1 1 -1.365 -6.682 1.502 0.00 0.00 0 +ATOM 170 H 1 1 -0.510 -6.294 1.794 0.00 0.00 0 +ATOM 171 H 1 1 -1.234 -7.660 1.762 0.00 0.00 0 +ATOM 172 O 1 1 1.098 -5.367 1.988 0.00 0.00 0 +ATOM 173 H 1 1 1.304 -5.155 2.915 0.00 0.00 0 +ATOM 174 H 1 1 1.890 -5.889 1.808 0.00 0.00 0 +ATOM 175 O 1 1 -1.254 -6.175 5.254 0.00 0.00 0 +ATOM 176 H 1 1 -1.907 -5.522 4.859 0.00 0.00 0 +ATOM 177 H 1 1 -1.294 -6.945 4.702 0.00 0.00 0 +ATOM 178 O 1 1 1.176 -5.234 4.699 0.00 0.00 0 +ATOM 179 H 1 1 0.337 -5.675 4.999 0.00 0.00 0 +ATOM 180 H 1 1 1.120 -4.279 5.085 0.00 0.00 0 +ATOM 181 O 1 1 0.883 -2.608 1.263 0.00 0.00 0 +ATOM 182 H 1 1 0.991 -2.603 0.263 0.00 0.00 0 +ATOM 183 H 1 1 0.684 -3.604 1.518 0.00 0.00 0 +ATOM 184 O 1 1 -1.319 -1.541 2.247 0.00 0.00 0 +ATOM 185 H 1 1 -0.428 -1.868 1.874 0.00 0.00 0 +ATOM 186 H 1 1 -1.208 -0.557 1.956 0.00 0.00 0 +ATOM 187 O 1 1 0.853 -2.776 5.471 0.00 0.00 0 +ATOM 188 H 1 1 0.079 -2.103 5.235 0.00 0.00 0 +ATOM 189 H 1 1 1.439 -2.140 5.051 0.00 0.00 0 +ATOM 190 O 1 1 -0.940 -1.102 4.855 0.00 0.00 0 +ATOM 191 H 1 1 -1.264 -1.174 3.969 0.00 0.00 0 +ATOM 192 H 1 1 -1.158 -0.079 5.011 0.00 0.00 0 +ATOM 193 O 1 1 3.433 -6.815 1.458 0.00 0.00 0 +ATOM 194 H 1 1 4.305 -6.414 1.780 0.00 0.00 0 +ATOM 195 H 1 1 3.442 -7.827 1.717 0.00 0.00 0 +ATOM 196 O 1 1 5.676 -5.604 2.149 0.00 0.00 0 +ATOM 197 H 1 1 5.731 -5.397 3.086 0.00 0.00 0 +ATOM 198 H 1 1 5.650 -4.727 1.719 0.00 0.00 0 +ATOM 199 O 1 1 3.428 -6.410 5.343 0.00 0.00 0 +ATOM 200 H 1 1 2.564 -5.982 4.978 0.00 0.00 0 +ATOM 201 H 1 1 3.401 -7.343 5.098 0.00 0.00 0 +ATOM 202 O 1 1 5.808 -5.018 4.706 0.00 0.00 0 +ATOM 203 H 1 1 5.047 -5.432 5.209 0.00 0.00 0 +ATOM 204 H 1 1 5.578 -4.089 4.854 0.00 0.00 0 +ATOM 205 O 1 1 5.438 -2.963 1.360 0.00 0.00 0 +ATOM 206 H 1 1 6.178 -2.500 1.682 0.00 0.00 0 +ATOM 207 H 1 1 4.687 -2.425 1.647 0.00 0.00 0 +ATOM 208 O 1 1 3.074 -1.281 2.151 0.00 0.00 0 +ATOM 209 H 1 1 2.222 -1.668 1.817 0.00 0.00 0 +ATOM 210 H 1 1 2.897 -1.221 3.091 0.00 0.00 0 +ATOM 211 O 1 1 5.306 -2.528 5.097 0.00 0.00 0 +ATOM 212 H 1 1 5.398 -2.471 6.092 0.00 0.00 0 +ATOM 213 H 1 1 6.175 -2.132 4.873 0.00 0.00 0 +ATOM 214 O 1 1 2.822 -1.256 4.773 0.00 0.00 0 +ATOM 215 H 1 1 3.623 -1.782 5.047 0.00 0.00 0 +ATOM 216 H 1 1 3.067 -0.372 5.023 0.00 0.00 0 +ATOM 217 O 1 1 -5.522 1.174 1.291 0.00 0.00 0 +ATOM 218 H 1 1 -5.618 1.402 0.332 0.00 0.00 0 +ATOM 219 H 1 1 -6.411 1.599 1.623 0.00 0.00 0 +ATOM 220 O 1 1 -3.361 2.344 2.136 0.00 0.00 0 +ATOM 221 H 1 1 -4.156 1.834 1.803 0.00 0.00 0 +ATOM 222 H 1 1 -2.658 1.811 1.760 0.00 0.00 0 +ATOM 223 O 1 1 -5.643 1.127 5.334 0.00 0.00 0 +ATOM 224 H 1 1 -5.844 0.210 5.092 0.00 0.00 0 +ATOM 225 H 1 1 -6.408 1.571 4.866 0.00 0.00 0 +ATOM 226 O 1 1 -3.522 2.913 4.712 0.00 0.00 0 +ATOM 227 H 1 1 -3.679 2.833 3.765 0.00 0.00 0 +ATOM 228 H 1 1 -4.250 2.244 5.021 0.00 0.00 0 +ATOM 229 O 1 1 -3.522 5.103 1.759 0.00 0.00 0 +ATOM 230 H 1 1 -3.470 5.345 0.743 0.00 0.00 0 +ATOM 231 H 1 1 -3.304 4.165 1.778 0.00 0.00 0 +ATOM 232 O 1 1 -5.748 6.336 2.190 0.00 0.00 0 +ATOM 233 H 1 1 -4.962 5.728 2.161 0.00 0.00 0 +ATOM 234 H 1 1 -5.901 6.360 3.226 0.00 0.00 0 +ATOM 235 O 1 1 -3.161 5.404 5.647 0.00 0.00 0 +ATOM 236 H 1 1 -3.183 5.269 6.628 0.00 0.00 0 +ATOM 237 H 1 1 -3.173 4.441 5.398 0.00 0.00 0 +ATOM 238 O 1 1 -5.519 6.506 4.834 0.00 0.00 0 +ATOM 239 H 1 1 -5.545 7.472 5.042 0.00 0.00 0 +ATOM 240 H 1 1 -4.556 6.160 5.110 0.00 0.00 0 +ATOM 241 O 1 1 -1.132 0.849 1.099 0.00 0.00 0 +ATOM 242 H 1 1 -1.016 0.832 0.120 0.00 0.00 0 +ATOM 243 H 1 1 -0.370 1.395 1.366 0.00 0.00 0 +ATOM 244 O 1 1 0.851 2.392 2.002 0.00 0.00 0 +ATOM 245 H 1 1 0.768 2.491 2.992 0.00 0.00 0 +ATOM 246 H 1 1 1.775 2.250 1.823 0.00 0.00 0 +ATOM 247 O 1 1 -1.522 1.294 5.204 0.00 0.00 0 +ATOM 248 H 1 1 -2.276 1.909 4.918 0.00 0.00 0 +ATOM 249 H 1 1 -0.712 1.742 4.916 0.00 0.00 0 +ATOM 250 O 1 1 1.008 2.781 4.433 0.00 0.00 0 +ATOM 251 H 1 1 1.102 3.711 4.833 0.00 0.00 0 +ATOM 252 H 1 1 1.802 2.386 4.766 0.00 0.00 0 +ATOM 253 O 1 1 1.026 5.023 1.138 0.00 0.00 0 +ATOM 254 H 1 1 0.714 4.142 1.423 0.00 0.00 0 +ATOM 255 H 1 1 0.424 5.553 1.624 0.00 0.00 0 +ATOM 256 O 1 1 -1.126 6.470 2.071 0.00 0.00 0 +ATOM 257 H 1 1 -1.958 5.960 1.958 0.00 0.00 0 +ATOM 258 H 1 1 -1.021 6.376 3.059 0.00 0.00 0 +ATOM 259 O 1 1 1.205 5.055 5.544 0.00 0.00 0 +ATOM 260 H 1 1 1.227 5.167 6.551 0.00 0.00 0 +ATOM 261 H 1 1 1.866 5.713 5.374 0.00 0.00 0 +ATOM 262 O 1 1 -0.961 6.672 4.704 0.00 0.00 0 +ATOM 263 H 1 1 -1.639 6.185 5.226 0.00 0.00 0 +ATOM 264 H 1 1 -0.131 6.428 5.116 0.00 0.00 0 +ATOM 265 O 1 1 3.511 1.306 1.504 0.00 0.00 0 +ATOM 266 H 1 1 3.485 1.229 0.507 0.00 0.00 0 +ATOM 267 H 1 1 3.421 0.306 1.684 0.00 0.00 0 +ATOM 268 O 1 1 5.762 2.466 2.131 0.00 0.00 0 +ATOM 269 H 1 1 4.921 1.947 1.937 0.00 0.00 0 +ATOM 270 H 1 1 5.677 3.386 1.727 0.00 0.00 0 +ATOM 271 O 1 1 3.523 1.531 5.369 0.00 0.00 0 +ATOM 272 H 1 1 3.433 1.624 6.314 0.00 0.00 0 +ATOM 273 H 1 1 4.306 2.054 5.298 0.00 0.00 0 +ATOM 274 O 1 1 5.827 2.810 4.791 0.00 0.00 0 +ATOM 275 H 1 1 5.816 2.744 3.794 0.00 0.00 0 +ATOM 276 H 1 1 5.808 3.764 4.952 0.00 0.00 0 +ATOM 277 O 1 1 5.624 4.753 1.135 0.00 0.00 0 +ATOM 278 H 1 1 5.876 4.839 0.194 0.00 0.00 0 +ATOM 279 H 1 1 6.369 5.344 1.396 0.00 0.00 0 +ATOM 280 O 1 1 3.485 6.178 1.883 0.00 0.00 0 +ATOM 281 H 1 1 2.622 5.736 1.591 0.00 0.00 0 +ATOM 282 H 1 1 4.048 5.593 1.435 0.00 0.00 0 +ATOM 283 O 1 1 5.626 5.804 5.239 0.00 0.00 0 +ATOM 284 H 1 1 5.634 5.787 6.200 0.00 0.00 0 +ATOM 285 H 1 1 6.626 6.063 5.110 0.00 0.00 0 +ATOM 286 O 1 1 3.315 6.664 4.407 0.00 0.00 0 +ATOM 287 H 1 1 3.407 6.411 3.447 0.00 0.00 0 +ATOM 288 H 1 1 4.232 6.256 4.738 0.00 0.00 0 +END +TITLE Step: 610 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.418 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.254 -6.700 -5.548 0.00 0.00 0 +ATOM 2 H 1 1 -4.585 -6.047 -5.352 0.00 0.00 0 +ATOM 3 H 1 1 -6.003 -6.220 -5.142 0.00 0.00 0 +ATOM 4 O 1 1 -3.383 -5.073 -4.745 0.00 0.00 0 +ATOM 5 H 1 1 -2.957 -5.042 -3.826 0.00 0.00 0 +ATOM 6 H 1 1 -3.702 -4.135 -4.918 0.00 0.00 0 +ATOM 7 O 1 1 -5.126 -6.207 -1.443 0.00 0.00 0 +ATOM 8 H 1 1 -6.080 -5.877 -1.627 0.00 0.00 0 +ATOM 9 H 1 1 -5.305 -6.503 -0.454 0.00 0.00 0 +ATOM 10 O 1 1 -2.987 -4.911 -2.179 0.00 0.00 0 +ATOM 11 H 1 1 -3.778 -5.441 -1.862 0.00 0.00 0 +ATOM 12 H 1 1 -3.283 -3.980 -1.991 0.00 0.00 0 +ATOM 13 O 1 1 -3.606 -2.306 -5.261 0.00 0.00 0 +ATOM 14 H 1 1 -2.855 -1.722 -4.962 0.00 0.00 0 +ATOM 15 H 1 1 -3.515 -2.359 -6.272 0.00 0.00 0 +ATOM 16 O 1 1 -5.864 -1.151 -4.724 0.00 0.00 0 +ATOM 17 H 1 1 -4.978 -1.672 -4.778 0.00 0.00 0 +ATOM 18 H 1 1 -5.793 -1.010 -3.795 0.00 0.00 0 +ATOM 19 O 1 1 -3.600 -2.343 -1.399 0.00 0.00 0 +ATOM 20 H 1 1 -2.662 -2.040 -1.571 0.00 0.00 0 +ATOM 21 H 1 1 -3.637 -2.259 -0.424 0.00 0.00 0 +ATOM 22 O 1 1 -5.657 -0.996 -2.172 0.00 0.00 0 +ATOM 23 H 1 1 -4.804 -1.399 -1.783 0.00 0.00 0 +ATOM 24 H 1 1 -6.263 -1.629 -1.830 0.00 0.00 0 +ATOM 25 O 1 1 -1.396 -6.599 -5.467 0.00 0.00 0 +ATOM 26 H 1 1 -2.050 -5.878 -5.258 0.00 0.00 0 +ATOM 27 H 1 1 -1.384 -6.517 -6.464 0.00 0.00 0 +ATOM 28 O 1 1 0.949 -5.387 -4.739 0.00 0.00 0 +ATOM 29 H 1 1 0.172 -5.951 -5.017 0.00 0.00 0 +ATOM 30 H 1 1 1.015 -5.494 -3.757 0.00 0.00 0 +ATOM 31 O 1 1 -1.140 -6.770 -1.099 0.00 0.00 0 +ATOM 32 H 1 1 -1.749 -6.192 -1.520 0.00 0.00 0 +ATOM 33 H 1 1 -1.361 -6.650 -0.142 0.00 0.00 0 +ATOM 34 O 1 1 1.269 -5.312 -2.048 0.00 0.00 0 +ATOM 35 H 1 1 0.584 -5.825 -1.597 0.00 0.00 0 +ATOM 36 H 1 1 1.999 -5.860 -1.802 0.00 0.00 0 +ATOM 37 O 1 1 0.980 -2.466 -5.343 0.00 0.00 0 +ATOM 38 H 1 1 0.937 -3.417 -5.039 0.00 0.00 0 +ATOM 39 H 1 1 0.879 -2.636 -6.304 0.00 0.00 0 +ATOM 40 O 1 1 -1.228 -1.121 -4.622 0.00 0.00 0 +ATOM 41 H 1 1 -0.466 -1.632 -4.970 0.00 0.00 0 +ATOM 42 H 1 1 -1.137 -1.247 -3.608 0.00 0.00 0 +ATOM 43 O 1 1 1.253 -2.664 -1.323 0.00 0.00 0 +ATOM 44 H 1 1 1.315 -3.602 -1.499 0.00 0.00 0 +ATOM 45 H 1 1 2.166 -2.374 -1.444 0.00 0.00 0 +ATOM 46 O 1 1 -1.083 -1.605 -1.793 0.00 0.00 0 +ATOM 47 H 1 1 -0.136 -1.931 -1.584 0.00 0.00 0 +ATOM 48 H 1 1 -0.920 -0.626 -1.673 0.00 0.00 0 +ATOM 49 O 1 1 3.454 -6.117 -5.479 0.00 0.00 0 +ATOM 50 H 1 1 2.544 -5.783 -5.294 0.00 0.00 0 +ATOM 51 H 1 1 3.328 -6.155 -6.512 0.00 0.00 0 +ATOM 52 O 1 1 5.910 -5.395 -4.823 0.00 0.00 0 +ATOM 53 H 1 1 4.952 -5.680 -5.131 0.00 0.00 0 +ATOM 54 H 1 1 5.875 -4.527 -5.235 0.00 0.00 0 +ATOM 55 O 1 1 3.389 -6.684 -1.162 0.00 0.00 0 +ATOM 56 H 1 1 3.515 -7.707 -1.194 0.00 0.00 0 +ATOM 57 H 1 1 3.382 -6.616 -0.137 0.00 0.00 0 +ATOM 58 O 1 1 5.743 -5.401 -1.940 0.00 0.00 0 +ATOM 59 H 1 1 5.793 -5.432 -2.922 0.00 0.00 0 +ATOM 60 H 1 1 4.821 -5.672 -1.822 0.00 0.00 0 +ATOM 61 O 1 1 5.551 -2.391 -5.780 0.00 0.00 0 +ATOM 62 H 1 1 6.268 -1.947 -5.282 0.00 0.00 0 +ATOM 63 H 1 1 4.785 -1.899 -5.448 0.00 0.00 0 +ATOM 64 O 1 1 3.451 -1.204 -4.735 0.00 0.00 0 +ATOM 65 H 1 1 2.641 -1.573 -5.129 0.00 0.00 0 +ATOM 66 H 1 1 3.351 -1.267 -3.820 0.00 0.00 0 +ATOM 67 O 1 1 6.102 -2.747 -1.219 0.00 0.00 0 +ATOM 68 H 1 1 5.906 -3.666 -1.595 0.00 0.00 0 +ATOM 69 H 1 1 5.815 -2.817 -0.280 0.00 0.00 0 +ATOM 70 O 1 1 3.817 -1.768 -1.875 0.00 0.00 0 +ATOM 71 H 1 1 4.680 -2.109 -1.644 0.00 0.00 0 +ATOM 72 H 1 1 3.857 -0.922 -1.468 0.00 0.00 0 +ATOM 73 O 1 1 -5.768 1.515 -5.459 0.00 0.00 0 +ATOM 74 H 1 1 -5.830 0.613 -5.206 0.00 0.00 0 +ATOM 75 H 1 1 -5.607 1.381 -6.494 0.00 0.00 0 +ATOM 76 O 1 1 -3.749 2.745 -4.345 0.00 0.00 0 +ATOM 77 H 1 1 -4.561 2.173 -4.524 0.00 0.00 0 +ATOM 78 H 1 1 -3.083 2.255 -4.822 0.00 0.00 0 +ATOM 79 O 1 1 -5.974 1.548 -1.235 0.00 0.00 0 +ATOM 80 H 1 1 -6.010 0.617 -1.554 0.00 0.00 0 +ATOM 81 H 1 1 -6.786 1.839 -1.584 0.00 0.00 0 +ATOM 82 O 1 1 -3.003 2.929 -1.753 0.00 0.00 0 +ATOM 83 H 1 1 -3.183 2.938 -2.748 0.00 0.00 0 +ATOM 84 H 1 1 -3.819 2.487 -1.535 0.00 0.00 0 +ATOM 85 O 1 1 -3.089 5.300 -5.189 0.00 0.00 0 +ATOM 86 H 1 1 -3.228 4.384 -4.814 0.00 0.00 0 +ATOM 87 H 1 1 -3.952 5.562 -4.991 0.00 0.00 0 +ATOM 88 O 1 1 -5.514 6.420 -4.730 0.00 0.00 0 +ATOM 89 H 1 1 -5.355 7.269 -5.022 0.00 0.00 0 +ATOM 90 H 1 1 -5.391 6.525 -3.770 0.00 0.00 0 +ATOM 91 O 1 1 -2.998 5.458 -0.759 0.00 0.00 0 +ATOM 92 H 1 1 -2.932 4.531 -1.142 0.00 0.00 0 +ATOM 93 H 1 1 -2.125 5.755 -1.098 0.00 0.00 0 +ATOM 94 O 1 1 -5.239 6.863 -2.219 0.00 0.00 0 +ATOM 95 H 1 1 -5.146 7.777 -1.848 0.00 0.00 0 +ATOM 96 H 1 1 -4.550 6.525 -1.662 0.00 0.00 0 +ATOM 97 O 1 1 -1.611 1.354 -5.513 0.00 0.00 0 +ATOM 98 H 1 1 -1.422 0.421 -5.184 0.00 0.00 0 +ATOM 99 H 1 1 -1.614 1.192 -6.465 0.00 0.00 0 +ATOM 100 O 1 1 0.969 2.403 -4.922 0.00 0.00 0 +ATOM 101 H 1 1 0.118 2.078 -5.215 0.00 0.00 0 +ATOM 102 H 1 1 1.047 3.369 -5.157 0.00 0.00 0 +ATOM 103 O 1 1 -0.805 1.088 -1.418 0.00 0.00 0 +ATOM 104 H 1 1 -1.340 1.844 -1.608 0.00 0.00 0 +ATOM 105 H 1 1 0.086 1.438 -1.685 0.00 0.00 0 +ATOM 106 O 1 1 1.359 2.354 -2.027 0.00 0.00 0 +ATOM 107 H 1 1 1.377 2.426 -2.962 0.00 0.00 0 +ATOM 108 H 1 1 1.369 3.342 -1.882 0.00 0.00 0 +ATOM 109 O 1 1 1.265 5.095 -5.297 0.00 0.00 0 +ATOM 110 H 1 1 0.560 5.608 -4.789 0.00 0.00 0 +ATOM 111 H 1 1 2.096 5.754 -5.172 0.00 0.00 0 +ATOM 112 O 1 1 -0.812 6.651 -4.467 0.00 0.00 0 +ATOM 113 H 1 1 -1.122 7.539 -4.915 0.00 0.00 0 +ATOM 114 H 1 1 -1.696 6.256 -4.646 0.00 0.00 0 +ATOM 115 O 1 1 1.384 4.883 -1.315 0.00 0.00 0 +ATOM 116 H 1 1 0.581 5.400 -1.534 0.00 0.00 0 +ATOM 117 H 1 1 1.291 4.933 -0.369 0.00 0.00 0 +ATOM 118 O 1 1 -0.760 6.300 -1.718 0.00 0.00 0 +ATOM 119 H 1 1 -0.883 7.218 -1.321 0.00 0.00 0 +ATOM 120 H 1 1 -0.891 6.474 -2.630 0.00 0.00 0 +ATOM 121 O 1 1 3.547 1.526 -5.413 0.00 0.00 0 +ATOM 122 H 1 1 3.615 0.607 -5.061 0.00 0.00 0 +ATOM 123 H 1 1 2.605 1.833 -5.166 0.00 0.00 0 +ATOM 124 O 1 1 5.634 3.000 -4.677 0.00 0.00 0 +ATOM 125 H 1 1 6.490 2.594 -4.918 0.00 0.00 0 +ATOM 126 H 1 1 4.958 2.389 -5.049 0.00 0.00 0 +ATOM 127 O 1 1 3.496 0.970 -1.096 0.00 0.00 0 +ATOM 128 H 1 1 2.763 1.445 -1.515 0.00 0.00 0 +ATOM 129 H 1 1 4.198 1.612 -1.478 0.00 0.00 0 +ATOM 130 O 1 1 5.207 2.765 -2.047 0.00 0.00 0 +ATOM 131 H 1 1 5.297 2.900 -2.999 0.00 0.00 0 +ATOM 132 H 1 1 5.553 3.667 -1.816 0.00 0.00 0 +ATOM 133 O 1 1 5.567 5.511 -5.554 0.00 0.00 0 +ATOM 134 H 1 1 6.465 5.852 -5.374 0.00 0.00 0 +ATOM 135 H 1 1 5.574 4.629 -5.124 0.00 0.00 0 +ATOM 136 O 1 1 3.241 6.714 -5.015 0.00 0.00 0 +ATOM 137 H 1 1 3.410 7.679 -5.049 0.00 0.00 0 +ATOM 138 H 1 1 4.131 6.409 -5.339 0.00 0.00 0 +ATOM 139 O 1 1 5.875 5.286 -1.612 0.00 0.00 0 +ATOM 140 H 1 1 6.566 5.643 -2.177 0.00 0.00 0 +ATOM 141 H 1 1 5.028 5.854 -1.760 0.00 0.00 0 +ATOM 142 O 1 1 3.504 6.344 -1.948 0.00 0.00 0 +ATOM 143 H 1 1 2.790 5.662 -1.849 0.00 0.00 0 +ATOM 144 H 1 1 3.335 6.508 -2.894 0.00 0.00 0 +ATOM 145 O 1 1 -5.744 -7.008 1.027 0.00 0.00 0 +ATOM 146 H 1 1 -6.459 -6.652 1.533 0.00 0.00 0 +ATOM 147 H 1 1 -5.737 -7.873 1.446 0.00 0.00 0 +ATOM 148 O 1 1 -3.325 -5.015 1.749 0.00 0.00 0 +ATOM 149 H 1 1 -3.955 -5.655 1.431 0.00 0.00 0 +ATOM 150 H 1 1 -2.504 -5.519 1.576 0.00 0.00 0 +ATOM 151 O 1 1 -5.551 -6.350 5.152 0.00 0.00 0 +ATOM 152 H 1 1 -5.458 -6.450 6.189 0.00 0.00 0 +ATOM 153 H 1 1 -6.382 -5.921 4.946 0.00 0.00 0 +ATOM 154 O 1 1 -3.417 -4.819 4.342 0.00 0.00 0 +ATOM 155 H 1 1 -3.495 -4.680 3.352 0.00 0.00 0 +ATOM 156 H 1 1 -4.139 -5.406 4.558 0.00 0.00 0 +ATOM 157 O 1 1 -3.643 -2.555 1.276 0.00 0.00 0 +ATOM 158 H 1 1 -3.701 -3.464 1.631 0.00 0.00 0 +ATOM 159 H 1 1 -2.693 -2.428 1.470 0.00 0.00 0 +ATOM 160 O 1 1 -6.000 -1.497 1.997 0.00 0.00 0 +ATOM 161 H 1 1 -5.143 -1.811 1.671 0.00 0.00 0 +ATOM 162 H 1 1 -5.908 -0.568 1.747 0.00 0.00 0 +ATOM 163 O 1 1 -3.450 -2.551 5.473 0.00 0.00 0 +ATOM 164 H 1 1 -3.406 -3.517 5.210 0.00 0.00 0 +ATOM 165 H 1 1 -2.559 -2.249 5.079 0.00 0.00 0 +ATOM 166 O 1 1 -5.846 -1.584 4.541 0.00 0.00 0 +ATOM 167 H 1 1 -5.917 -1.647 3.557 0.00 0.00 0 +ATOM 168 H 1 1 -4.967 -2.095 4.751 0.00 0.00 0 +ATOM 169 O 1 1 -1.353 -6.684 1.481 0.00 0.00 0 +ATOM 170 H 1 1 -0.513 -6.313 1.754 0.00 0.00 0 +ATOM 171 H 1 1 -1.245 -7.661 1.740 0.00 0.00 0 +ATOM 172 O 1 1 1.093 -5.357 1.980 0.00 0.00 0 +ATOM 173 H 1 1 1.322 -5.136 2.903 0.00 0.00 0 +ATOM 174 H 1 1 1.939 -5.911 1.725 0.00 0.00 0 +ATOM 175 O 1 1 -1.253 -6.182 5.263 0.00 0.00 0 +ATOM 176 H 1 1 -1.836 -5.577 4.883 0.00 0.00 0 +ATOM 177 H 1 1 -1.316 -6.931 4.693 0.00 0.00 0 +ATOM 178 O 1 1 1.184 -5.220 4.708 0.00 0.00 0 +ATOM 179 H 1 1 0.331 -5.643 4.982 0.00 0.00 0 +ATOM 180 H 1 1 1.023 -4.307 5.080 0.00 0.00 0 +ATOM 181 O 1 1 0.877 -2.607 1.267 0.00 0.00 0 +ATOM 182 H 1 1 1.086 -2.507 0.228 0.00 0.00 0 +ATOM 183 H 1 1 0.742 -3.601 1.522 0.00 0.00 0 +ATOM 184 O 1 1 -1.317 -1.532 2.247 0.00 0.00 0 +ATOM 185 H 1 1 -0.500 -1.867 1.881 0.00 0.00 0 +ATOM 186 H 1 1 -1.312 -0.581 1.988 0.00 0.00 0 +ATOM 187 O 1 1 0.843 -2.778 5.488 0.00 0.00 0 +ATOM 188 H 1 1 0.102 -2.124 5.246 0.00 0.00 0 +ATOM 189 H 1 1 1.484 -2.203 5.038 0.00 0.00 0 +ATOM 190 O 1 1 -0.940 -1.112 4.874 0.00 0.00 0 +ATOM 191 H 1 1 -1.248 -1.247 3.941 0.00 0.00 0 +ATOM 192 H 1 1 -1.172 -0.107 5.068 0.00 0.00 0 +ATOM 193 O 1 1 3.434 -6.827 1.468 0.00 0.00 0 +ATOM 194 H 1 1 4.322 -6.441 1.812 0.00 0.00 0 +ATOM 195 H 1 1 3.520 -7.834 1.732 0.00 0.00 0 +ATOM 196 O 1 1 5.664 -5.607 2.165 0.00 0.00 0 +ATOM 197 H 1 1 5.733 -5.409 3.136 0.00 0.00 0 +ATOM 198 H 1 1 5.582 -4.717 1.702 0.00 0.00 0 +ATOM 199 O 1 1 3.413 -6.396 5.347 0.00 0.00 0 +ATOM 200 H 1 1 2.598 -6.006 4.951 0.00 0.00 0 +ATOM 201 H 1 1 3.421 -7.370 5.114 0.00 0.00 0 +ATOM 202 O 1 1 5.805 -5.035 4.708 0.00 0.00 0 +ATOM 203 H 1 1 5.022 -5.407 5.158 0.00 0.00 0 +ATOM 204 H 1 1 5.575 -4.080 4.906 0.00 0.00 0 +ATOM 205 O 1 1 5.421 -2.956 1.350 0.00 0.00 0 +ATOM 206 H 1 1 6.201 -2.468 1.674 0.00 0.00 0 +ATOM 207 H 1 1 4.636 -2.477 1.714 0.00 0.00 0 +ATOM 208 O 1 1 3.082 -1.280 2.142 0.00 0.00 0 +ATOM 209 H 1 1 2.208 -1.655 1.785 0.00 0.00 0 +ATOM 210 H 1 1 2.878 -1.236 3.125 0.00 0.00 0 +ATOM 211 O 1 1 5.293 -2.540 5.089 0.00 0.00 0 +ATOM 212 H 1 1 5.396 -2.462 6.171 0.00 0.00 0 +ATOM 213 H 1 1 6.141 -2.107 4.882 0.00 0.00 0 +ATOM 214 O 1 1 2.834 -1.255 4.771 0.00 0.00 0 +ATOM 215 H 1 1 3.660 -1.741 5.058 0.00 0.00 0 +ATOM 216 H 1 1 3.028 -0.319 4.993 0.00 0.00 0 +ATOM 217 O 1 1 -5.523 1.171 1.286 0.00 0.00 0 +ATOM 218 H 1 1 -5.620 1.447 0.336 0.00 0.00 0 +ATOM 219 H 1 1 -6.419 1.554 1.611 0.00 0.00 0 +ATOM 220 O 1 1 -3.368 2.352 2.141 0.00 0.00 0 +ATOM 221 H 1 1 -4.151 1.836 1.812 0.00 0.00 0 +ATOM 222 H 1 1 -2.628 1.814 1.819 0.00 0.00 0 +ATOM 223 O 1 1 -5.648 1.130 5.349 0.00 0.00 0 +ATOM 224 H 1 1 -5.800 0.167 5.107 0.00 0.00 0 +ATOM 225 H 1 1 -6.403 1.563 4.916 0.00 0.00 0 +ATOM 226 O 1 1 -3.516 2.916 4.731 0.00 0.00 0 +ATOM 227 H 1 1 -3.654 2.834 3.723 0.00 0.00 0 +ATOM 228 H 1 1 -4.215 2.345 5.018 0.00 0.00 0 +ATOM 229 O 1 1 -3.511 5.105 1.758 0.00 0.00 0 +ATOM 230 H 1 1 -3.455 5.355 0.817 0.00 0.00 0 +ATOM 231 H 1 1 -3.274 4.159 1.791 0.00 0.00 0 +ATOM 232 O 1 1 -5.755 6.340 2.202 0.00 0.00 0 +ATOM 233 H 1 1 -4.922 5.794 2.199 0.00 0.00 0 +ATOM 234 H 1 1 -5.902 6.347 3.199 0.00 0.00 0 +ATOM 235 O 1 1 -3.160 5.414 5.659 0.00 0.00 0 +ATOM 236 H 1 1 -3.153 5.291 6.610 0.00 0.00 0 +ATOM 237 H 1 1 -3.215 4.480 5.351 0.00 0.00 0 +ATOM 238 O 1 1 -5.542 6.512 4.841 0.00 0.00 0 +ATOM 239 H 1 1 -5.435 7.449 4.961 0.00 0.00 0 +ATOM 240 H 1 1 -4.633 6.120 5.053 0.00 0.00 0 +ATOM 241 O 1 1 -1.142 0.843 1.100 0.00 0.00 0 +ATOM 242 H 1 1 -0.978 0.930 0.101 0.00 0.00 0 +ATOM 243 H 1 1 -0.267 1.422 1.427 0.00 0.00 0 +ATOM 244 O 1 1 0.857 2.390 2.007 0.00 0.00 0 +ATOM 245 H 1 1 0.797 2.472 2.929 0.00 0.00 0 +ATOM 246 H 1 1 1.736 2.206 1.835 0.00 0.00 0 +ATOM 247 O 1 1 -1.524 1.282 5.218 0.00 0.00 0 +ATOM 248 H 1 1 -2.269 1.819 4.874 0.00 0.00 0 +ATOM 249 H 1 1 -0.703 1.718 4.870 0.00 0.00 0 +ATOM 250 O 1 1 0.994 2.774 4.442 0.00 0.00 0 +ATOM 251 H 1 1 1.090 3.670 4.819 0.00 0.00 0 +ATOM 252 H 1 1 1.795 2.344 4.784 0.00 0.00 0 +ATOM 253 O 1 1 1.043 5.031 1.140 0.00 0.00 0 +ATOM 254 H 1 1 0.769 4.134 1.445 0.00 0.00 0 +ATOM 255 H 1 1 0.376 5.605 1.590 0.00 0.00 0 +ATOM 256 O 1 1 -1.136 6.485 2.083 0.00 0.00 0 +ATOM 257 H 1 1 -1.983 5.994 1.962 0.00 0.00 0 +ATOM 258 H 1 1 -1.081 6.382 3.003 0.00 0.00 0 +ATOM 259 O 1 1 1.191 5.048 5.539 0.00 0.00 0 +ATOM 260 H 1 1 1.239 5.120 6.487 0.00 0.00 0 +ATOM 261 H 1 1 1.883 5.710 5.311 0.00 0.00 0 +ATOM 262 O 1 1 -0.970 6.677 4.712 0.00 0.00 0 +ATOM 263 H 1 1 -1.561 6.099 5.161 0.00 0.00 0 +ATOM 264 H 1 1 -0.174 6.448 5.090 0.00 0.00 0 +ATOM 265 O 1 1 3.520 1.306 1.511 0.00 0.00 0 +ATOM 266 H 1 1 3.519 1.215 0.545 0.00 0.00 0 +ATOM 267 H 1 1 3.417 0.354 1.670 0.00 0.00 0 +ATOM 268 O 1 1 5.766 2.469 2.143 0.00 0.00 0 +ATOM 269 H 1 1 4.934 1.964 1.883 0.00 0.00 0 +ATOM 270 H 1 1 5.693 3.388 1.714 0.00 0.00 0 +ATOM 271 O 1 1 3.519 1.550 5.378 0.00 0.00 0 +ATOM 272 H 1 1 3.447 1.659 6.371 0.00 0.00 0 +ATOM 273 H 1 1 4.373 2.011 5.236 0.00 0.00 0 +ATOM 274 O 1 1 5.833 2.800 4.780 0.00 0.00 0 +ATOM 275 H 1 1 5.810 2.657 3.763 0.00 0.00 0 +ATOM 276 H 1 1 5.745 3.752 4.910 0.00 0.00 0 +ATOM 277 O 1 1 5.627 4.755 1.117 0.00 0.00 0 +ATOM 278 H 1 1 5.866 4.834 0.190 0.00 0.00 0 +ATOM 279 H 1 1 6.361 5.327 1.393 0.00 0.00 0 +ATOM 280 O 1 1 3.483 6.169 1.891 0.00 0.00 0 +ATOM 281 H 1 1 2.684 5.729 1.597 0.00 0.00 0 +ATOM 282 H 1 1 4.102 5.543 1.440 0.00 0.00 0 +ATOM 283 O 1 1 5.632 5.811 5.249 0.00 0.00 0 +ATOM 284 H 1 1 5.613 5.848 6.242 0.00 0.00 0 +ATOM 285 H 1 1 6.612 6.020 5.149 0.00 0.00 0 +ATOM 286 O 1 1 3.317 6.654 4.418 0.00 0.00 0 +ATOM 287 H 1 1 3.359 6.396 3.365 0.00 0.00 0 +ATOM 288 H 1 1 4.253 6.298 4.768 0.00 0.00 0 +END +TITLE Step: 620 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.427 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.253 -6.703 -5.555 0.00 0.00 0 +ATOM 2 H 1 1 -4.531 -6.071 -5.350 0.00 0.00 0 +ATOM 3 H 1 1 -6.031 -6.214 -5.151 0.00 0.00 0 +ATOM 4 O 1 1 -3.406 -5.074 -4.743 0.00 0.00 0 +ATOM 5 H 1 1 -3.024 -5.044 -3.847 0.00 0.00 0 +ATOM 6 H 1 1 -3.644 -4.125 -4.817 0.00 0.00 0 +ATOM 7 O 1 1 -5.119 -6.213 -1.433 0.00 0.00 0 +ATOM 8 H 1 1 -6.006 -5.914 -1.599 0.00 0.00 0 +ATOM 9 H 1 1 -5.316 -6.481 -0.500 0.00 0.00 0 +ATOM 10 O 1 1 -3.003 -4.908 -2.181 0.00 0.00 0 +ATOM 11 H 1 1 -3.817 -5.449 -1.797 0.00 0.00 0 +ATOM 12 H 1 1 -3.236 -4.009 -1.923 0.00 0.00 0 +ATOM 13 O 1 1 -3.596 -2.312 -5.278 0.00 0.00 0 +ATOM 14 H 1 1 -2.899 -1.697 -4.993 0.00 0.00 0 +ATOM 15 H 1 1 -3.548 -2.362 -6.242 0.00 0.00 0 +ATOM 16 O 1 1 -5.858 -1.150 -4.724 0.00 0.00 0 +ATOM 17 H 1 1 -5.046 -1.642 -4.788 0.00 0.00 0 +ATOM 18 H 1 1 -5.797 -1.007 -3.742 0.00 0.00 0 +ATOM 19 O 1 1 -3.609 -2.356 -1.387 0.00 0.00 0 +ATOM 20 H 1 1 -2.704 -2.021 -1.575 0.00 0.00 0 +ATOM 21 H 1 1 -3.655 -2.243 -0.400 0.00 0.00 0 +ATOM 22 O 1 1 -5.665 -0.986 -2.167 0.00 0.00 0 +ATOM 23 H 1 1 -4.793 -1.406 -1.827 0.00 0.00 0 +ATOM 24 H 1 1 -6.335 -1.624 -1.775 0.00 0.00 0 +ATOM 25 O 1 1 -1.392 -6.599 -5.477 0.00 0.00 0 +ATOM 26 H 1 1 -2.038 -5.894 -5.262 0.00 0.00 0 +ATOM 27 H 1 1 -1.374 -6.477 -6.470 0.00 0.00 0 +ATOM 28 O 1 1 0.954 -5.400 -4.736 0.00 0.00 0 +ATOM 29 H 1 1 0.207 -5.900 -5.036 0.00 0.00 0 +ATOM 30 H 1 1 0.995 -5.458 -3.784 0.00 0.00 0 +ATOM 31 O 1 1 -1.137 -6.766 -1.115 0.00 0.00 0 +ATOM 32 H 1 1 -1.758 -6.138 -1.562 0.00 0.00 0 +ATOM 33 H 1 1 -1.403 -6.655 -0.115 0.00 0.00 0 +ATOM 34 O 1 1 1.281 -5.311 -2.053 0.00 0.00 0 +ATOM 35 H 1 1 0.539 -5.841 -1.624 0.00 0.00 0 +ATOM 36 H 1 1 2.106 -5.876 -1.764 0.00 0.00 0 +ATOM 37 O 1 1 0.980 -2.469 -5.339 0.00 0.00 0 +ATOM 38 H 1 1 0.979 -3.435 -5.095 0.00 0.00 0 +ATOM 39 H 1 1 0.938 -2.603 -6.331 0.00 0.00 0 +ATOM 40 O 1 1 -1.248 -1.114 -4.612 0.00 0.00 0 +ATOM 41 H 1 1 -0.517 -1.594 -4.963 0.00 0.00 0 +ATOM 42 H 1 1 -1.151 -1.266 -3.635 0.00 0.00 0 +ATOM 43 O 1 1 1.252 -2.667 -1.328 0.00 0.00 0 +ATOM 44 H 1 1 1.364 -3.665 -1.505 0.00 0.00 0 +ATOM 45 H 1 1 2.189 -2.380 -1.471 0.00 0.00 0 +ATOM 46 O 1 1 -1.069 -1.599 -1.796 0.00 0.00 0 +ATOM 47 H 1 1 -0.162 -1.975 -1.547 0.00 0.00 0 +ATOM 48 H 1 1 -0.966 -0.630 -1.716 0.00 0.00 0 +ATOM 49 O 1 1 3.453 -6.127 -5.487 0.00 0.00 0 +ATOM 50 H 1 1 2.577 -5.750 -5.284 0.00 0.00 0 +ATOM 51 H 1 1 3.349 -6.172 -6.529 0.00 0.00 0 +ATOM 52 O 1 1 5.922 -5.387 -4.816 0.00 0.00 0 +ATOM 53 H 1 1 4.976 -5.656 -5.121 0.00 0.00 0 +ATOM 54 H 1 1 5.917 -4.520 -5.322 0.00 0.00 0 +ATOM 55 O 1 1 3.374 -6.683 -1.171 0.00 0.00 0 +ATOM 56 H 1 1 3.507 -7.612 -1.202 0.00 0.00 0 +ATOM 57 H 1 1 3.420 -6.587 -0.178 0.00 0.00 0 +ATOM 58 O 1 1 5.761 -5.411 -1.941 0.00 0.00 0 +ATOM 59 H 1 1 5.783 -5.439 -2.919 0.00 0.00 0 +ATOM 60 H 1 1 4.804 -5.663 -1.828 0.00 0.00 0 +ATOM 61 O 1 1 5.553 -2.371 -5.772 0.00 0.00 0 +ATOM 62 H 1 1 6.259 -1.929 -5.313 0.00 0.00 0 +ATOM 63 H 1 1 4.805 -1.921 -5.388 0.00 0.00 0 +ATOM 64 O 1 1 3.448 -1.208 -4.742 0.00 0.00 0 +ATOM 65 H 1 1 2.616 -1.690 -5.178 0.00 0.00 0 +ATOM 66 H 1 1 3.321 -1.237 -3.794 0.00 0.00 0 +ATOM 67 O 1 1 6.111 -2.753 -1.202 0.00 0.00 0 +ATOM 68 H 1 1 5.927 -3.586 -1.621 0.00 0.00 0 +ATOM 69 H 1 1 5.838 -2.864 -0.317 0.00 0.00 0 +ATOM 70 O 1 1 3.815 -1.768 -1.884 0.00 0.00 0 +ATOM 71 H 1 1 4.654 -2.043 -1.672 0.00 0.00 0 +ATOM 72 H 1 1 3.840 -0.895 -1.475 0.00 0.00 0 +ATOM 73 O 1 1 -5.768 1.522 -5.475 0.00 0.00 0 +ATOM 74 H 1 1 -5.874 0.630 -5.158 0.00 0.00 0 +ATOM 75 H 1 1 -5.614 1.394 -6.441 0.00 0.00 0 +ATOM 76 O 1 1 -3.731 2.745 -4.347 0.00 0.00 0 +ATOM 77 H 1 1 -4.525 2.243 -4.527 0.00 0.00 0 +ATOM 78 H 1 1 -3.073 2.211 -4.864 0.00 0.00 0 +ATOM 79 O 1 1 -5.974 1.548 -1.221 0.00 0.00 0 +ATOM 80 H 1 1 -5.998 0.594 -1.527 0.00 0.00 0 +ATOM 81 H 1 1 -6.825 1.844 -1.549 0.00 0.00 0 +ATOM 82 O 1 1 -3.009 2.939 -1.761 0.00 0.00 0 +ATOM 83 H 1 1 -3.082 2.924 -2.693 0.00 0.00 0 +ATOM 84 H 1 1 -3.804 2.491 -1.446 0.00 0.00 0 +ATOM 85 O 1 1 -3.099 5.293 -5.202 0.00 0.00 0 +ATOM 86 H 1 1 -3.202 4.388 -4.811 0.00 0.00 0 +ATOM 87 H 1 1 -4.031 5.599 -4.994 0.00 0.00 0 +ATOM 88 O 1 1 -5.522 6.396 -4.728 0.00 0.00 0 +ATOM 89 H 1 1 -5.351 7.336 -5.042 0.00 0.00 0 +ATOM 90 H 1 1 -5.486 6.638 -3.750 0.00 0.00 0 +ATOM 91 O 1 1 -2.997 5.461 -0.760 0.00 0.00 0 +ATOM 92 H 1 1 -2.938 4.545 -1.116 0.00 0.00 0 +ATOM 93 H 1 1 -2.111 5.796 -1.149 0.00 0.00 0 +ATOM 94 O 1 1 -5.251 6.856 -2.223 0.00 0.00 0 +ATOM 95 H 1 1 -5.169 7.781 -1.856 0.00 0.00 0 +ATOM 96 H 1 1 -4.522 6.465 -1.606 0.00 0.00 0 +ATOM 97 O 1 1 -1.604 1.358 -5.498 0.00 0.00 0 +ATOM 98 H 1 1 -1.457 0.377 -5.178 0.00 0.00 0 +ATOM 99 H 1 1 -1.628 1.216 -6.511 0.00 0.00 0 +ATOM 100 O 1 1 0.954 2.404 -4.938 0.00 0.00 0 +ATOM 101 H 1 1 0.068 2.110 -5.211 0.00 0.00 0 +ATOM 102 H 1 1 0.998 3.408 -5.156 0.00 0.00 0 +ATOM 103 O 1 1 -0.821 1.085 -1.426 0.00 0.00 0 +ATOM 104 H 1 1 -1.384 1.886 -1.630 0.00 0.00 0 +ATOM 105 H 1 1 0.089 1.409 -1.717 0.00 0.00 0 +ATOM 106 O 1 1 1.361 2.359 -2.023 0.00 0.00 0 +ATOM 107 H 1 1 1.325 2.332 -2.975 0.00 0.00 0 +ATOM 108 H 1 1 1.378 3.361 -1.875 0.00 0.00 0 +ATOM 109 O 1 1 1.272 5.100 -5.299 0.00 0.00 0 +ATOM 110 H 1 1 0.590 5.594 -4.907 0.00 0.00 0 +ATOM 111 H 1 1 2.062 5.726 -5.220 0.00 0.00 0 +ATOM 112 O 1 1 -0.821 6.663 -4.470 0.00 0.00 0 +ATOM 113 H 1 1 -1.091 7.461 -4.896 0.00 0.00 0 +ATOM 114 H 1 1 -1.667 6.268 -4.682 0.00 0.00 0 +ATOM 115 O 1 1 1.396 4.868 -1.324 0.00 0.00 0 +ATOM 116 H 1 1 0.582 5.453 -1.520 0.00 0.00 0 +ATOM 117 H 1 1 1.312 4.909 -0.319 0.00 0.00 0 +ATOM 118 O 1 1 -0.747 6.301 -1.721 0.00 0.00 0 +ATOM 119 H 1 1 -0.905 7.286 -1.357 0.00 0.00 0 +ATOM 120 H 1 1 -0.878 6.507 -2.684 0.00 0.00 0 +ATOM 121 O 1 1 3.550 1.520 -5.418 0.00 0.00 0 +ATOM 122 H 1 1 3.626 0.541 -5.161 0.00 0.00 0 +ATOM 123 H 1 1 2.641 1.871 -5.182 0.00 0.00 0 +ATOM 124 O 1 1 5.630 2.999 -4.678 0.00 0.00 0 +ATOM 125 H 1 1 6.470 2.537 -4.926 0.00 0.00 0 +ATOM 126 H 1 1 4.993 2.347 -5.022 0.00 0.00 0 +ATOM 127 O 1 1 3.493 0.979 -1.097 0.00 0.00 0 +ATOM 128 H 1 1 2.746 1.533 -1.472 0.00 0.00 0 +ATOM 129 H 1 1 4.261 1.580 -1.460 0.00 0.00 0 +ATOM 130 O 1 1 5.208 2.734 -2.059 0.00 0.00 0 +ATOM 131 H 1 1 5.282 2.850 -3.079 0.00 0.00 0 +ATOM 132 H 1 1 5.545 3.632 -1.811 0.00 0.00 0 +ATOM 133 O 1 1 5.569 5.515 -5.555 0.00 0.00 0 +ATOM 134 H 1 1 6.479 5.809 -5.441 0.00 0.00 0 +ATOM 135 H 1 1 5.550 4.635 -5.105 0.00 0.00 0 +ATOM 136 O 1 1 3.262 6.726 -5.011 0.00 0.00 0 +ATOM 137 H 1 1 3.417 7.703 -5.011 0.00 0.00 0 +ATOM 138 H 1 1 4.101 6.404 -5.265 0.00 0.00 0 +ATOM 139 O 1 1 5.867 5.276 -1.605 0.00 0.00 0 +ATOM 140 H 1 1 6.527 5.690 -2.170 0.00 0.00 0 +ATOM 141 H 1 1 5.105 5.806 -1.767 0.00 0.00 0 +ATOM 142 O 1 1 3.500 6.331 -1.955 0.00 0.00 0 +ATOM 143 H 1 1 2.782 5.644 -1.800 0.00 0.00 0 +ATOM 144 H 1 1 3.423 6.495 -2.886 0.00 0.00 0 +ATOM 145 O 1 1 -5.729 -7.001 1.027 0.00 0.00 0 +ATOM 146 H 1 1 -6.476 -6.675 1.554 0.00 0.00 0 +ATOM 147 H 1 1 -5.724 -7.926 1.455 0.00 0.00 0 +ATOM 148 O 1 1 -3.321 -5.001 1.761 0.00 0.00 0 +ATOM 149 H 1 1 -3.932 -5.691 1.368 0.00 0.00 0 +ATOM 150 H 1 1 -2.505 -5.491 1.549 0.00 0.00 0 +ATOM 151 O 1 1 -5.526 -6.359 5.171 0.00 0.00 0 +ATOM 152 H 1 1 -5.509 -6.412 6.122 0.00 0.00 0 +ATOM 153 H 1 1 -6.397 -5.923 4.974 0.00 0.00 0 +ATOM 154 O 1 1 -3.397 -4.803 4.337 0.00 0.00 0 +ATOM 155 H 1 1 -3.456 -4.758 3.376 0.00 0.00 0 +ATOM 156 H 1 1 -4.090 -5.403 4.573 0.00 0.00 0 +ATOM 157 O 1 1 -3.640 -2.532 1.258 0.00 0.00 0 +ATOM 158 H 1 1 -3.746 -3.469 1.552 0.00 0.00 0 +ATOM 159 H 1 1 -2.711 -2.386 1.454 0.00 0.00 0 +ATOM 160 O 1 1 -6.011 -1.509 1.987 0.00 0.00 0 +ATOM 161 H 1 1 -5.097 -1.758 1.774 0.00 0.00 0 +ATOM 162 H 1 1 -5.888 -0.599 1.761 0.00 0.00 0 +ATOM 163 O 1 1 -3.450 -2.553 5.479 0.00 0.00 0 +ATOM 164 H 1 1 -3.427 -3.506 5.189 0.00 0.00 0 +ATOM 165 H 1 1 -2.650 -2.171 5.061 0.00 0.00 0 +ATOM 166 O 1 1 -5.844 -1.587 4.551 0.00 0.00 0 +ATOM 167 H 1 1 -5.943 -1.651 3.589 0.00 0.00 0 +ATOM 168 H 1 1 -4.934 -2.071 4.729 0.00 0.00 0 +ATOM 169 O 1 1 -1.343 -6.685 1.460 0.00 0.00 0 +ATOM 170 H 1 1 -0.470 -6.328 1.732 0.00 0.00 0 +ATOM 171 H 1 1 -1.245 -7.639 1.712 0.00 0.00 0 +ATOM 172 O 1 1 1.093 -5.352 1.969 0.00 0.00 0 +ATOM 173 H 1 1 1.338 -5.143 2.904 0.00 0.00 0 +ATOM 174 H 1 1 1.905 -5.879 1.676 0.00 0.00 0 +ATOM 175 O 1 1 -1.245 -6.188 5.277 0.00 0.00 0 +ATOM 176 H 1 1 -1.868 -5.575 4.850 0.00 0.00 0 +ATOM 177 H 1 1 -1.346 -6.980 4.669 0.00 0.00 0 +ATOM 178 O 1 1 1.192 -5.206 4.711 0.00 0.00 0 +ATOM 179 H 1 1 0.340 -5.585 4.968 0.00 0.00 0 +ATOM 180 H 1 1 0.931 -4.324 5.063 0.00 0.00 0 +ATOM 181 O 1 1 0.872 -2.609 1.266 0.00 0.00 0 +ATOM 182 H 1 1 1.130 -2.479 0.306 0.00 0.00 0 +ATOM 183 H 1 1 0.848 -3.517 1.456 0.00 0.00 0 +ATOM 184 O 1 1 -1.319 -1.524 2.249 0.00 0.00 0 +ATOM 185 H 1 1 -0.513 -1.875 1.854 0.00 0.00 0 +ATOM 186 H 1 1 -1.396 -0.602 1.965 0.00 0.00 0 +ATOM 187 O 1 1 0.830 -2.783 5.501 0.00 0.00 0 +ATOM 188 H 1 1 0.114 -2.158 5.279 0.00 0.00 0 +ATOM 189 H 1 1 1.592 -2.260 5.033 0.00 0.00 0 +ATOM 190 O 1 1 -0.943 -1.124 4.890 0.00 0.00 0 +ATOM 191 H 1 1 -1.213 -1.281 3.915 0.00 0.00 0 +ATOM 192 H 1 1 -1.185 -0.190 5.099 0.00 0.00 0 +ATOM 193 O 1 1 3.437 -6.844 1.478 0.00 0.00 0 +ATOM 194 H 1 1 4.302 -6.491 1.822 0.00 0.00 0 +ATOM 195 H 1 1 3.596 -7.756 1.725 0.00 0.00 0 +ATOM 196 O 1 1 5.652 -5.609 2.175 0.00 0.00 0 +ATOM 197 H 1 1 5.739 -5.393 3.175 0.00 0.00 0 +ATOM 198 H 1 1 5.530 -4.730 1.733 0.00 0.00 0 +ATOM 199 O 1 1 3.397 -6.382 5.351 0.00 0.00 0 +ATOM 200 H 1 1 2.613 -6.042 4.913 0.00 0.00 0 +ATOM 201 H 1 1 3.400 -7.356 5.105 0.00 0.00 0 +ATOM 202 O 1 1 5.800 -5.052 4.711 0.00 0.00 0 +ATOM 203 H 1 1 4.992 -5.397 5.091 0.00 0.00 0 +ATOM 204 H 1 1 5.589 -4.064 4.929 0.00 0.00 0 +ATOM 205 O 1 1 5.400 -2.951 1.338 0.00 0.00 0 +ATOM 206 H 1 1 6.231 -2.390 1.684 0.00 0.00 0 +ATOM 207 H 1 1 4.623 -2.520 1.773 0.00 0.00 0 +ATOM 208 O 1 1 3.085 -1.281 2.131 0.00 0.00 0 +ATOM 209 H 1 1 2.252 -1.641 1.795 0.00 0.00 0 +ATOM 210 H 1 1 2.880 -1.264 3.121 0.00 0.00 0 +ATOM 211 O 1 1 5.277 -2.549 5.090 0.00 0.00 0 +ATOM 212 H 1 1 5.389 -2.468 6.145 0.00 0.00 0 +ATOM 213 H 1 1 6.131 -2.065 4.881 0.00 0.00 0 +ATOM 214 O 1 1 2.848 -1.252 4.767 0.00 0.00 0 +ATOM 215 H 1 1 3.672 -1.662 5.030 0.00 0.00 0 +ATOM 216 H 1 1 3.012 -0.272 4.963 0.00 0.00 0 +ATOM 217 O 1 1 -5.529 1.168 1.282 0.00 0.00 0 +ATOM 218 H 1 1 -5.621 1.477 0.335 0.00 0.00 0 +ATOM 219 H 1 1 -6.354 1.503 1.595 0.00 0.00 0 +ATOM 220 O 1 1 -3.376 2.363 2.147 0.00 0.00 0 +ATOM 221 H 1 1 -4.138 1.823 1.809 0.00 0.00 0 +ATOM 222 H 1 1 -2.606 1.806 1.867 0.00 0.00 0 +ATOM 223 O 1 1 -5.651 1.130 5.362 0.00 0.00 0 +ATOM 224 H 1 1 -5.738 0.163 5.121 0.00 0.00 0 +ATOM 225 H 1 1 -6.416 1.570 4.990 0.00 0.00 0 +ATOM 226 O 1 1 -3.512 2.920 4.743 0.00 0.00 0 +ATOM 227 H 1 1 -3.608 2.845 3.725 0.00 0.00 0 +ATOM 228 H 1 1 -4.242 2.405 5.030 0.00 0.00 0 +ATOM 229 O 1 1 -3.499 5.108 1.760 0.00 0.00 0 +ATOM 230 H 1 1 -3.436 5.340 0.837 0.00 0.00 0 +ATOM 231 H 1 1 -3.268 4.154 1.793 0.00 0.00 0 +ATOM 232 O 1 1 -5.765 6.342 2.215 0.00 0.00 0 +ATOM 233 H 1 1 -4.877 5.875 2.211 0.00 0.00 0 +ATOM 234 H 1 1 -5.879 6.346 3.136 0.00 0.00 0 +ATOM 235 O 1 1 -3.161 5.424 5.662 0.00 0.00 0 +ATOM 236 H 1 1 -3.100 5.319 6.652 0.00 0.00 0 +ATOM 237 H 1 1 -3.258 4.520 5.304 0.00 0.00 0 +ATOM 238 O 1 1 -5.561 6.514 4.847 0.00 0.00 0 +ATOM 239 H 1 1 -5.297 7.478 4.888 0.00 0.00 0 +ATOM 240 H 1 1 -4.727 6.117 5.010 0.00 0.00 0 +ATOM 241 O 1 1 -1.144 0.843 1.104 0.00 0.00 0 +ATOM 242 H 1 1 -0.962 1.013 0.111 0.00 0.00 0 +ATOM 243 H 1 1 -0.304 1.391 1.452 0.00 0.00 0 +ATOM 244 O 1 1 0.851 2.385 1.995 0.00 0.00 0 +ATOM 245 H 1 1 0.860 2.474 3.019 0.00 0.00 0 +ATOM 246 H 1 1 1.833 2.128 1.861 0.00 0.00 0 +ATOM 247 O 1 1 -1.521 1.268 5.232 0.00 0.00 0 +ATOM 248 H 1 1 -2.253 1.766 4.840 0.00 0.00 0 +ATOM 249 H 1 1 -0.738 1.726 4.839 0.00 0.00 0 +ATOM 250 O 1 1 0.981 2.760 4.450 0.00 0.00 0 +ATOM 251 H 1 1 1.077 3.673 4.829 0.00 0.00 0 +ATOM 252 H 1 1 1.807 2.312 4.797 0.00 0.00 0 +ATOM 253 O 1 1 1.059 5.039 1.144 0.00 0.00 0 +ATOM 254 H 1 1 0.830 4.140 1.472 0.00 0.00 0 +ATOM 255 H 1 1 0.330 5.630 1.535 0.00 0.00 0 +ATOM 256 O 1 1 -1.146 6.497 2.089 0.00 0.00 0 +ATOM 257 H 1 1 -1.998 6.037 1.978 0.00 0.00 0 +ATOM 258 H 1 1 -1.135 6.405 3.088 0.00 0.00 0 +ATOM 259 O 1 1 1.181 5.046 5.527 0.00 0.00 0 +ATOM 260 H 1 1 1.246 5.054 6.501 0.00 0.00 0 +ATOM 261 H 1 1 1.907 5.684 5.240 0.00 0.00 0 +ATOM 262 O 1 1 -0.984 6.689 4.712 0.00 0.00 0 +ATOM 263 H 1 1 -1.549 5.990 5.131 0.00 0.00 0 +ATOM 264 H 1 1 -0.109 6.418 5.119 0.00 0.00 0 +ATOM 265 O 1 1 3.529 1.305 1.516 0.00 0.00 0 +ATOM 266 H 1 1 3.543 1.197 0.551 0.00 0.00 0 +ATOM 267 H 1 1 3.409 0.378 1.694 0.00 0.00 0 +ATOM 268 O 1 1 5.773 2.468 2.155 0.00 0.00 0 +ATOM 269 H 1 1 4.940 2.029 1.826 0.00 0.00 0 +ATOM 270 H 1 1 5.687 3.381 1.704 0.00 0.00 0 +ATOM 271 O 1 1 3.512 1.572 5.391 0.00 0.00 0 +ATOM 272 H 1 1 3.488 1.681 6.393 0.00 0.00 0 +ATOM 273 H 1 1 4.451 1.971 5.166 0.00 0.00 0 +ATOM 274 O 1 1 5.838 2.786 4.764 0.00 0.00 0 +ATOM 275 H 1 1 5.791 2.608 3.787 0.00 0.00 0 +ATOM 276 H 1 1 5.684 3.745 4.850 0.00 0.00 0 +ATOM 277 O 1 1 5.635 4.759 1.099 0.00 0.00 0 +ATOM 278 H 1 1 5.830 4.825 0.127 0.00 0.00 0 +ATOM 279 H 1 1 6.356 5.320 1.417 0.00 0.00 0 +ATOM 280 O 1 1 3.481 6.160 1.897 0.00 0.00 0 +ATOM 281 H 1 1 2.703 5.716 1.581 0.00 0.00 0 +ATOM 282 H 1 1 4.181 5.515 1.482 0.00 0.00 0 +ATOM 283 O 1 1 5.635 5.816 5.260 0.00 0.00 0 +ATOM 284 H 1 1 5.587 5.871 6.268 0.00 0.00 0 +ATOM 285 H 1 1 6.587 5.990 5.169 0.00 0.00 0 +ATOM 286 O 1 1 3.320 6.639 4.423 0.00 0.00 0 +ATOM 287 H 1 1 3.336 6.423 3.409 0.00 0.00 0 +ATOM 288 H 1 1 4.202 6.355 4.747 0.00 0.00 0 +END +TITLE Step: 630 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.426 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.257 -6.703 -5.560 0.00 0.00 0 +ATOM 2 H 1 1 -4.453 -6.091 -5.317 0.00 0.00 0 +ATOM 3 H 1 1 -6.014 -6.243 -5.178 0.00 0.00 0 +ATOM 4 O 1 1 -3.428 -5.071 -4.740 0.00 0.00 0 +ATOM 5 H 1 1 -3.108 -5.040 -3.813 0.00 0.00 0 +ATOM 6 H 1 1 -3.558 -4.128 -4.727 0.00 0.00 0 +ATOM 7 O 1 1 -5.110 -6.221 -1.418 0.00 0.00 0 +ATOM 8 H 1 1 -5.998 -5.926 -1.587 0.00 0.00 0 +ATOM 9 H 1 1 -5.331 -6.466 -0.527 0.00 0.00 0 +ATOM 10 O 1 1 -3.020 -4.911 -2.177 0.00 0.00 0 +ATOM 11 H 1 1 -3.814 -5.408 -1.780 0.00 0.00 0 +ATOM 12 H 1 1 -3.209 -4.010 -1.845 0.00 0.00 0 +ATOM 13 O 1 1 -3.592 -2.321 -5.286 0.00 0.00 0 +ATOM 14 H 1 1 -2.905 -1.683 -5.051 0.00 0.00 0 +ATOM 15 H 1 1 -3.560 -2.353 -6.249 0.00 0.00 0 +ATOM 16 O 1 1 -5.859 -1.143 -4.719 0.00 0.00 0 +ATOM 17 H 1 1 -5.052 -1.648 -4.823 0.00 0.00 0 +ATOM 18 H 1 1 -5.820 -1.018 -3.671 0.00 0.00 0 +ATOM 19 O 1 1 -3.617 -2.367 -1.374 0.00 0.00 0 +ATOM 20 H 1 1 -2.725 -2.024 -1.570 0.00 0.00 0 +ATOM 21 H 1 1 -3.656 -2.242 -0.390 0.00 0.00 0 +ATOM 22 O 1 1 -5.675 -0.977 -2.156 0.00 0.00 0 +ATOM 23 H 1 1 -4.831 -1.418 -1.898 0.00 0.00 0 +ATOM 24 H 1 1 -6.382 -1.623 -1.734 0.00 0.00 0 +ATOM 25 O 1 1 -1.386 -6.597 -5.487 0.00 0.00 0 +ATOM 26 H 1 1 -2.056 -5.938 -5.264 0.00 0.00 0 +ATOM 27 H 1 1 -1.361 -6.455 -6.459 0.00 0.00 0 +ATOM 28 O 1 1 0.960 -5.407 -4.732 0.00 0.00 0 +ATOM 29 H 1 1 0.187 -5.884 -5.026 0.00 0.00 0 +ATOM 30 H 1 1 0.966 -5.430 -3.748 0.00 0.00 0 +ATOM 31 O 1 1 -1.136 -6.761 -1.129 0.00 0.00 0 +ATOM 32 H 1 1 -1.756 -6.095 -1.580 0.00 0.00 0 +ATOM 33 H 1 1 -1.402 -6.658 -0.164 0.00 0.00 0 +ATOM 34 O 1 1 1.292 -5.317 -2.052 0.00 0.00 0 +ATOM 35 H 1 1 0.550 -5.822 -1.677 0.00 0.00 0 +ATOM 36 H 1 1 2.149 -5.856 -1.742 0.00 0.00 0 +ATOM 37 O 1 1 0.983 -2.478 -5.334 0.00 0.00 0 +ATOM 38 H 1 1 1.023 -3.408 -5.162 0.00 0.00 0 +ATOM 39 H 1 1 0.997 -2.560 -6.344 0.00 0.00 0 +ATOM 40 O 1 1 -1.274 -1.105 -4.594 0.00 0.00 0 +ATOM 41 H 1 1 -0.490 -1.604 -4.968 0.00 0.00 0 +ATOM 42 H 1 1 -1.158 -1.293 -3.700 0.00 0.00 0 +ATOM 43 O 1 1 1.256 -2.676 -1.327 0.00 0.00 0 +ATOM 44 H 1 1 1.390 -3.663 -1.527 0.00 0.00 0 +ATOM 45 H 1 1 2.191 -2.393 -1.519 0.00 0.00 0 +ATOM 46 O 1 1 -1.054 -1.595 -1.799 0.00 0.00 0 +ATOM 47 H 1 1 -0.215 -2.007 -1.522 0.00 0.00 0 +ATOM 48 H 1 1 -0.999 -0.629 -1.720 0.00 0.00 0 +ATOM 49 O 1 1 3.458 -6.135 -5.496 0.00 0.00 0 +ATOM 50 H 1 1 2.593 -5.719 -5.266 0.00 0.00 0 +ATOM 51 H 1 1 3.385 -6.188 -6.466 0.00 0.00 0 +ATOM 52 O 1 1 5.930 -5.374 -4.810 0.00 0.00 0 +ATOM 53 H 1 1 5.049 -5.642 -5.067 0.00 0.00 0 +ATOM 54 H 1 1 5.973 -4.569 -5.346 0.00 0.00 0 +ATOM 55 O 1 1 3.360 -6.675 -1.176 0.00 0.00 0 +ATOM 56 H 1 1 3.503 -7.602 -1.239 0.00 0.00 0 +ATOM 57 H 1 1 3.449 -6.572 -0.230 0.00 0.00 0 +ATOM 58 O 1 1 5.778 -5.422 -1.946 0.00 0.00 0 +ATOM 59 H 1 1 5.792 -5.446 -2.910 0.00 0.00 0 +ATOM 60 H 1 1 4.842 -5.673 -1.817 0.00 0.00 0 +ATOM 61 O 1 1 5.557 -2.358 -5.764 0.00 0.00 0 +ATOM 62 H 1 1 6.314 -1.881 -5.318 0.00 0.00 0 +ATOM 63 H 1 1 4.779 -1.910 -5.282 0.00 0.00 0 +ATOM 64 O 1 1 3.442 -1.213 -4.753 0.00 0.00 0 +ATOM 65 H 1 1 2.676 -1.749 -5.129 0.00 0.00 0 +ATOM 66 H 1 1 3.273 -1.248 -3.740 0.00 0.00 0 +ATOM 67 O 1 1 6.125 -2.751 -1.193 0.00 0.00 0 +ATOM 68 H 1 1 5.965 -3.583 -1.628 0.00 0.00 0 +ATOM 69 H 1 1 5.839 -2.954 -0.251 0.00 0.00 0 +ATOM 70 O 1 1 3.803 -1.760 -1.897 0.00 0.00 0 +ATOM 71 H 1 1 4.772 -2.040 -1.667 0.00 0.00 0 +ATOM 72 H 1 1 3.808 -0.847 -1.473 0.00 0.00 0 +ATOM 73 O 1 1 -5.769 1.533 -5.481 0.00 0.00 0 +ATOM 74 H 1 1 -5.919 0.577 -5.118 0.00 0.00 0 +ATOM 75 H 1 1 -5.632 1.397 -6.401 0.00 0.00 0 +ATOM 76 O 1 1 -3.708 2.748 -4.347 0.00 0.00 0 +ATOM 77 H 1 1 -4.533 2.306 -4.576 0.00 0.00 0 +ATOM 78 H 1 1 -3.071 2.174 -4.891 0.00 0.00 0 +ATOM 79 O 1 1 -5.975 1.543 -1.206 0.00 0.00 0 +ATOM 80 H 1 1 -5.960 0.611 -1.511 0.00 0.00 0 +ATOM 81 H 1 1 -6.885 1.877 -1.530 0.00 0.00 0 +ATOM 82 O 1 1 -3.012 2.947 -1.760 0.00 0.00 0 +ATOM 83 H 1 1 -3.036 2.898 -2.729 0.00 0.00 0 +ATOM 84 H 1 1 -3.792 2.492 -1.388 0.00 0.00 0 +ATOM 85 O 1 1 -3.107 5.286 -5.209 0.00 0.00 0 +ATOM 86 H 1 1 -3.183 4.410 -4.815 0.00 0.00 0 +ATOM 87 H 1 1 -4.091 5.634 -5.010 0.00 0.00 0 +ATOM 88 O 1 1 -5.530 6.376 -4.721 0.00 0.00 0 +ATOM 89 H 1 1 -5.360 7.383 -5.070 0.00 0.00 0 +ATOM 90 H 1 1 -5.576 6.723 -3.734 0.00 0.00 0 +ATOM 91 O 1 1 -2.993 5.465 -0.766 0.00 0.00 0 +ATOM 92 H 1 1 -2.965 4.563 -1.095 0.00 0.00 0 +ATOM 93 H 1 1 -2.134 5.810 -1.162 0.00 0.00 0 +ATOM 94 O 1 1 -5.258 6.847 -2.218 0.00 0.00 0 +ATOM 95 H 1 1 -5.203 7.760 -1.908 0.00 0.00 0 +ATOM 96 H 1 1 -4.576 6.414 -1.623 0.00 0.00 0 +ATOM 97 O 1 1 -1.597 1.358 -5.483 0.00 0.00 0 +ATOM 98 H 1 1 -1.502 0.408 -5.193 0.00 0.00 0 +ATOM 99 H 1 1 -1.636 1.259 -6.486 0.00 0.00 0 +ATOM 100 O 1 1 0.943 2.411 -4.948 0.00 0.00 0 +ATOM 101 H 1 1 0.011 2.147 -5.209 0.00 0.00 0 +ATOM 102 H 1 1 0.928 3.385 -5.128 0.00 0.00 0 +ATOM 103 O 1 1 -0.835 1.085 -1.436 0.00 0.00 0 +ATOM 104 H 1 1 -1.406 1.872 -1.630 0.00 0.00 0 +ATOM 105 H 1 1 0.066 1.403 -1.722 0.00 0.00 0 +ATOM 106 O 1 1 1.362 2.364 -2.019 0.00 0.00 0 +ATOM 107 H 1 1 1.268 2.266 -3.031 0.00 0.00 0 +ATOM 108 H 1 1 1.390 3.354 -1.839 0.00 0.00 0 +ATOM 109 O 1 1 1.285 5.096 -5.301 0.00 0.00 0 +ATOM 110 H 1 1 0.550 5.665 -4.981 0.00 0.00 0 +ATOM 111 H 1 1 2.007 5.706 -5.239 0.00 0.00 0 +ATOM 112 O 1 1 -0.830 6.669 -4.467 0.00 0.00 0 +ATOM 113 H 1 1 -1.042 7.487 -4.906 0.00 0.00 0 +ATOM 114 H 1 1 -1.661 6.224 -4.731 0.00 0.00 0 +ATOM 115 O 1 1 1.407 4.852 -1.339 0.00 0.00 0 +ATOM 116 H 1 1 0.602 5.481 -1.491 0.00 0.00 0 +ATOM 117 H 1 1 1.331 4.889 -0.269 0.00 0.00 0 +ATOM 118 O 1 1 -0.737 6.310 -1.721 0.00 0.00 0 +ATOM 119 H 1 1 -0.892 7.275 -1.451 0.00 0.00 0 +ATOM 120 H 1 1 -0.840 6.536 -2.727 0.00 0.00 0 +ATOM 121 O 1 1 3.554 1.515 -5.416 0.00 0.00 0 +ATOM 122 H 1 1 3.590 0.538 -5.262 0.00 0.00 0 +ATOM 123 H 1 1 2.695 1.860 -5.189 0.00 0.00 0 +ATOM 124 O 1 1 5.626 2.999 -4.675 0.00 0.00 0 +ATOM 125 H 1 1 6.449 2.494 -4.948 0.00 0.00 0 +ATOM 126 H 1 1 4.997 2.304 -5.008 0.00 0.00 0 +ATOM 127 O 1 1 3.493 0.992 -1.100 0.00 0.00 0 +ATOM 128 H 1 1 2.736 1.580 -1.406 0.00 0.00 0 +ATOM 129 H 1 1 4.251 1.531 -1.421 0.00 0.00 0 +ATOM 130 O 1 1 5.209 2.702 -2.073 0.00 0.00 0 +ATOM 131 H 1 1 5.275 2.787 -3.094 0.00 0.00 0 +ATOM 132 H 1 1 5.512 3.606 -1.817 0.00 0.00 0 +ATOM 133 O 1 1 5.567 5.517 -5.555 0.00 0.00 0 +ATOM 134 H 1 1 6.546 5.762 -5.459 0.00 0.00 0 +ATOM 135 H 1 1 5.546 4.630 -5.092 0.00 0.00 0 +ATOM 136 O 1 1 3.277 6.743 -5.001 0.00 0.00 0 +ATOM 137 H 1 1 3.409 7.697 -4.988 0.00 0.00 0 +ATOM 138 H 1 1 4.161 6.357 -5.219 0.00 0.00 0 +ATOM 139 O 1 1 5.865 5.260 -1.597 0.00 0.00 0 +ATOM 140 H 1 1 6.500 5.752 -2.148 0.00 0.00 0 +ATOM 141 H 1 1 5.102 5.797 -1.777 0.00 0.00 0 +ATOM 142 O 1 1 3.496 6.317 -1.958 0.00 0.00 0 +ATOM 143 H 1 1 2.771 5.670 -1.746 0.00 0.00 0 +ATOM 144 H 1 1 3.480 6.469 -2.909 0.00 0.00 0 +ATOM 145 O 1 1 -5.712 -6.994 1.029 0.00 0.00 0 +ATOM 146 H 1 1 -6.503 -6.670 1.559 0.00 0.00 0 +ATOM 147 H 1 1 -5.714 -7.953 1.447 0.00 0.00 0 +ATOM 148 O 1 1 -3.325 -4.991 1.767 0.00 0.00 0 +ATOM 149 H 1 1 -3.878 -5.676 1.344 0.00 0.00 0 +ATOM 150 H 1 1 -2.487 -5.485 1.536 0.00 0.00 0 +ATOM 151 O 1 1 -5.500 -6.368 5.184 0.00 0.00 0 +ATOM 152 H 1 1 -5.566 -6.383 6.114 0.00 0.00 0 +ATOM 153 H 1 1 -6.405 -5.911 5.013 0.00 0.00 0 +ATOM 154 O 1 1 -3.373 -4.787 4.333 0.00 0.00 0 +ATOM 155 H 1 1 -3.421 -4.865 3.352 0.00 0.00 0 +ATOM 156 H 1 1 -4.105 -5.451 4.603 0.00 0.00 0 +ATOM 157 O 1 1 -3.640 -2.506 1.238 0.00 0.00 0 +ATOM 158 H 1 1 -3.737 -3.474 1.463 0.00 0.00 0 +ATOM 159 H 1 1 -2.710 -2.333 1.475 0.00 0.00 0 +ATOM 160 O 1 1 -6.019 -1.522 1.978 0.00 0.00 0 +ATOM 161 H 1 1 -5.028 -1.741 1.838 0.00 0.00 0 +ATOM 162 H 1 1 -5.867 -0.562 1.746 0.00 0.00 0 +ATOM 163 O 1 1 -3.451 -2.552 5.478 0.00 0.00 0 +ATOM 164 H 1 1 -3.426 -3.486 5.151 0.00 0.00 0 +ATOM 165 H 1 1 -2.755 -2.107 5.066 0.00 0.00 0 +ATOM 166 O 1 1 -5.840 -1.591 4.564 0.00 0.00 0 +ATOM 167 H 1 1 -5.956 -1.642 3.583 0.00 0.00 0 +ATOM 168 H 1 1 -5.001 -1.989 4.708 0.00 0.00 0 +ATOM 169 O 1 1 -1.334 -6.683 1.436 0.00 0.00 0 +ATOM 170 H 1 1 -0.428 -6.341 1.708 0.00 0.00 0 +ATOM 171 H 1 1 -1.230 -7.640 1.692 0.00 0.00 0 +ATOM 172 O 1 1 1.097 -5.348 1.953 0.00 0.00 0 +ATOM 173 H 1 1 1.341 -5.173 2.892 0.00 0.00 0 +ATOM 174 H 1 1 1.830 -5.833 1.654 0.00 0.00 0 +ATOM 175 O 1 1 -1.237 -6.196 5.286 0.00 0.00 0 +ATOM 176 H 1 1 -1.918 -5.570 4.827 0.00 0.00 0 +ATOM 177 H 1 1 -1.365 -7.000 4.717 0.00 0.00 0 +ATOM 178 O 1 1 1.198 -5.193 4.708 0.00 0.00 0 +ATOM 179 H 1 1 0.337 -5.558 4.961 0.00 0.00 0 +ATOM 180 H 1 1 0.891 -4.305 5.045 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.601 1.264 0.00 0.00 0 +ATOM 182 H 1 1 1.135 -2.514 0.383 0.00 0.00 0 +ATOM 183 H 1 1 0.975 -3.543 1.363 0.00 0.00 0 +ATOM 184 O 1 1 -1.326 -1.520 2.253 0.00 0.00 0 +ATOM 185 H 1 1 -0.476 -1.880 1.805 0.00 0.00 0 +ATOM 186 H 1 1 -1.433 -0.598 1.882 0.00 0.00 0 +ATOM 187 O 1 1 0.822 -2.789 5.509 0.00 0.00 0 +ATOM 188 H 1 1 0.075 -2.158 5.302 0.00 0.00 0 +ATOM 189 H 1 1 1.648 -2.339 5.078 0.00 0.00 0 +ATOM 190 O 1 1 -0.946 -1.144 4.899 0.00 0.00 0 +ATOM 191 H 1 1 -1.145 -1.277 3.943 0.00 0.00 0 +ATOM 192 H 1 1 -1.205 -0.242 5.103 0.00 0.00 0 +ATOM 193 O 1 1 3.440 -6.856 1.485 0.00 0.00 0 +ATOM 194 H 1 1 4.272 -6.518 1.823 0.00 0.00 0 +ATOM 195 H 1 1 3.658 -7.744 1.719 0.00 0.00 0 +ATOM 196 O 1 1 5.644 -5.613 2.184 0.00 0.00 0 +ATOM 197 H 1 1 5.749 -5.369 3.163 0.00 0.00 0 +ATOM 198 H 1 1 5.496 -4.750 1.801 0.00 0.00 0 +ATOM 199 O 1 1 3.387 -6.371 5.352 0.00 0.00 0 +ATOM 200 H 1 1 2.559 -6.051 4.867 0.00 0.00 0 +ATOM 201 H 1 1 3.356 -7.300 5.086 0.00 0.00 0 +ATOM 202 O 1 1 5.796 -5.066 4.714 0.00 0.00 0 +ATOM 203 H 1 1 4.930 -5.417 5.033 0.00 0.00 0 +ATOM 204 H 1 1 5.622 -4.080 4.906 0.00 0.00 0 +ATOM 205 O 1 1 5.383 -2.942 1.330 0.00 0.00 0 +ATOM 206 H 1 1 6.176 -2.347 1.661 0.00 0.00 0 +ATOM 207 H 1 1 4.648 -2.554 1.806 0.00 0.00 0 +ATOM 208 O 1 1 3.087 -1.284 2.121 0.00 0.00 0 +ATOM 209 H 1 1 2.281 -1.652 1.812 0.00 0.00 0 +ATOM 210 H 1 1 2.894 -1.305 3.077 0.00 0.00 0 +ATOM 211 O 1 1 5.262 -2.556 5.095 0.00 0.00 0 +ATOM 212 H 1 1 5.374 -2.481 6.045 0.00 0.00 0 +ATOM 213 H 1 1 6.101 -2.048 4.879 0.00 0.00 0 +ATOM 214 O 1 1 2.859 -1.243 4.758 0.00 0.00 0 +ATOM 215 H 1 1 3.732 -1.601 4.994 0.00 0.00 0 +ATOM 216 H 1 1 2.991 -0.286 4.936 0.00 0.00 0 +ATOM 217 O 1 1 -5.532 1.164 1.278 0.00 0.00 0 +ATOM 218 H 1 1 -5.626 1.486 0.330 0.00 0.00 0 +ATOM 219 H 1 1 -6.352 1.495 1.620 0.00 0.00 0 +ATOM 220 O 1 1 -3.381 2.377 2.155 0.00 0.00 0 +ATOM 221 H 1 1 -4.122 1.814 1.796 0.00 0.00 0 +ATOM 222 H 1 1 -2.616 1.818 1.911 0.00 0.00 0 +ATOM 223 O 1 1 -5.651 1.126 5.370 0.00 0.00 0 +ATOM 224 H 1 1 -5.688 0.197 5.127 0.00 0.00 0 +ATOM 225 H 1 1 -6.459 1.590 5.057 0.00 0.00 0 +ATOM 226 O 1 1 -3.506 2.925 4.746 0.00 0.00 0 +ATOM 227 H 1 1 -3.555 2.859 3.779 0.00 0.00 0 +ATOM 228 H 1 1 -4.341 2.411 5.047 0.00 0.00 0 +ATOM 229 O 1 1 -3.485 5.112 1.767 0.00 0.00 0 +ATOM 230 H 1 1 -3.406 5.305 0.766 0.00 0.00 0 +ATOM 231 H 1 1 -3.290 4.151 1.788 0.00 0.00 0 +ATOM 232 O 1 1 -5.777 6.345 2.219 0.00 0.00 0 +ATOM 233 H 1 1 -4.853 5.962 2.191 0.00 0.00 0 +ATOM 234 H 1 1 -5.862 6.354 3.189 0.00 0.00 0 +ATOM 235 O 1 1 -3.160 5.435 5.660 0.00 0.00 0 +ATOM 236 H 1 1 -3.046 5.331 6.684 0.00 0.00 0 +ATOM 237 H 1 1 -3.297 4.529 5.278 0.00 0.00 0 +ATOM 238 O 1 1 -5.580 6.519 4.846 0.00 0.00 0 +ATOM 239 H 1 1 -5.188 7.469 4.828 0.00 0.00 0 +ATOM 240 H 1 1 -4.736 6.087 5.018 0.00 0.00 0 +ATOM 241 O 1 1 -1.140 0.851 1.110 0.00 0.00 0 +ATOM 242 H 1 1 -0.967 1.054 0.164 0.00 0.00 0 +ATOM 243 H 1 1 -0.426 1.318 1.440 0.00 0.00 0 +ATOM 244 O 1 1 0.851 2.379 1.980 0.00 0.00 0 +ATOM 245 H 1 1 0.923 2.494 3.088 0.00 0.00 0 +ATOM 246 H 1 1 1.840 2.070 1.898 0.00 0.00 0 +ATOM 247 O 1 1 -1.511 1.258 5.238 0.00 0.00 0 +ATOM 248 H 1 1 -2.251 1.758 4.833 0.00 0.00 0 +ATOM 249 H 1 1 -0.799 1.762 4.836 0.00 0.00 0 +ATOM 250 O 1 1 0.972 2.741 4.455 0.00 0.00 0 +ATOM 251 H 1 1 1.064 3.688 4.856 0.00 0.00 0 +ATOM 252 H 1 1 1.794 2.321 4.801 0.00 0.00 0 +ATOM 253 O 1 1 1.069 5.046 1.151 0.00 0.00 0 +ATOM 254 H 1 1 0.880 4.152 1.502 0.00 0.00 0 +ATOM 255 H 1 1 0.320 5.606 1.455 0.00 0.00 0 +ATOM 256 O 1 1 -1.156 6.507 2.097 0.00 0.00 0 +ATOM 257 H 1 1 -2.012 6.069 1.972 0.00 0.00 0 +ATOM 258 H 1 1 -1.169 6.462 3.168 0.00 0.00 0 +ATOM 259 O 1 1 1.176 5.049 5.509 0.00 0.00 0 +ATOM 260 H 1 1 1.256 4.987 6.537 0.00 0.00 0 +ATOM 261 H 1 1 1.905 5.616 5.204 0.00 0.00 0 +ATOM 262 O 1 1 -0.996 6.696 4.708 0.00 0.00 0 +ATOM 263 H 1 1 -1.563 5.935 5.094 0.00 0.00 0 +ATOM 264 H 1 1 -0.106 6.402 5.125 0.00 0.00 0 +ATOM 265 O 1 1 3.535 1.308 1.520 0.00 0.00 0 +ATOM 266 H 1 1 3.555 1.178 0.520 0.00 0.00 0 +ATOM 267 H 1 1 3.391 0.340 1.745 0.00 0.00 0 +ATOM 268 O 1 1 5.781 2.464 2.167 0.00 0.00 0 +ATOM 269 H 1 1 4.940 2.101 1.786 0.00 0.00 0 +ATOM 270 H 1 1 5.679 3.354 1.711 0.00 0.00 0 +ATOM 271 O 1 1 3.508 1.597 5.397 0.00 0.00 0 +ATOM 272 H 1 1 3.553 1.679 6.367 0.00 0.00 0 +ATOM 273 H 1 1 4.429 1.904 5.126 0.00 0.00 0 +ATOM 274 O 1 1 5.840 2.772 4.746 0.00 0.00 0 +ATOM 275 H 1 1 5.785 2.588 3.800 0.00 0.00 0 +ATOM 276 H 1 1 5.640 3.728 4.782 0.00 0.00 0 +ATOM 277 O 1 1 5.642 4.767 1.077 0.00 0.00 0 +ATOM 278 H 1 1 5.781 4.830 0.076 0.00 0.00 0 +ATOM 279 H 1 1 6.371 5.333 1.448 0.00 0.00 0 +ATOM 280 O 1 1 3.489 6.149 1.899 0.00 0.00 0 +ATOM 281 H 1 1 2.673 5.691 1.534 0.00 0.00 0 +ATOM 282 H 1 1 4.216 5.549 1.574 0.00 0.00 0 +ATOM 283 O 1 1 5.632 5.818 5.272 0.00 0.00 0 +ATOM 284 H 1 1 5.566 5.858 6.244 0.00 0.00 0 +ATOM 285 H 1 1 6.605 5.994 5.170 0.00 0.00 0 +ATOM 286 O 1 1 3.316 6.627 4.427 0.00 0.00 0 +ATOM 287 H 1 1 3.336 6.469 3.513 0.00 0.00 0 +ATOM 288 H 1 1 4.190 6.388 4.699 0.00 0.00 0 +END +TITLE Step: 640 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.419 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.255 -6.701 -5.565 0.00 0.00 0 +ATOM 2 H 1 1 -4.445 -6.141 -5.272 0.00 0.00 0 +ATOM 3 H 1 1 -5.995 -6.244 -5.188 0.00 0.00 0 +ATOM 4 O 1 1 -3.448 -5.068 -4.736 0.00 0.00 0 +ATOM 5 H 1 1 -3.201 -5.066 -3.744 0.00 0.00 0 +ATOM 6 H 1 1 -3.482 -4.080 -4.684 0.00 0.00 0 +ATOM 7 O 1 1 -5.099 -6.230 -1.406 0.00 0.00 0 +ATOM 8 H 1 1 -6.046 -5.910 -1.604 0.00 0.00 0 +ATOM 9 H 1 1 -5.337 -6.484 -0.456 0.00 0.00 0 +ATOM 10 O 1 1 -3.034 -4.914 -2.172 0.00 0.00 0 +ATOM 11 H 1 1 -3.804 -5.357 -1.797 0.00 0.00 0 +ATOM 12 H 1 1 -3.196 -4.010 -1.771 0.00 0.00 0 +ATOM 13 O 1 1 -3.594 -2.329 -5.288 0.00 0.00 0 +ATOM 14 H 1 1 -2.862 -1.671 -5.122 0.00 0.00 0 +ATOM 15 H 1 1 -3.547 -2.357 -6.299 0.00 0.00 0 +ATOM 16 O 1 1 -5.865 -1.133 -4.705 0.00 0.00 0 +ATOM 17 H 1 1 -5.006 -1.695 -4.883 0.00 0.00 0 +ATOM 18 H 1 1 -5.837 -1.049 -3.677 0.00 0.00 0 +ATOM 19 O 1 1 -3.624 -2.377 -1.361 0.00 0.00 0 +ATOM 20 H 1 1 -2.718 -2.029 -1.567 0.00 0.00 0 +ATOM 21 H 1 1 -3.650 -2.259 -0.381 0.00 0.00 0 +ATOM 22 O 1 1 -5.692 -0.967 -2.141 0.00 0.00 0 +ATOM 23 H 1 1 -4.876 -1.464 -1.963 0.00 0.00 0 +ATOM 24 H 1 1 -6.350 -1.591 -1.721 0.00 0.00 0 +ATOM 25 O 1 1 -1.379 -6.594 -5.495 0.00 0.00 0 +ATOM 26 H 1 1 -2.114 -5.981 -5.255 0.00 0.00 0 +ATOM 27 H 1 1 -1.348 -6.438 -6.468 0.00 0.00 0 +ATOM 28 O 1 1 0.972 -5.408 -4.725 0.00 0.00 0 +ATOM 29 H 1 1 0.117 -5.896 -4.991 0.00 0.00 0 +ATOM 30 H 1 1 0.939 -5.412 -3.704 0.00 0.00 0 +ATOM 31 O 1 1 -1.137 -6.751 -1.146 0.00 0.00 0 +ATOM 32 H 1 1 -1.714 -6.113 -1.563 0.00 0.00 0 +ATOM 33 H 1 1 -1.363 -6.661 -0.228 0.00 0.00 0 +ATOM 34 O 1 1 1.306 -5.324 -2.048 0.00 0.00 0 +ATOM 35 H 1 1 0.577 -5.811 -1.721 0.00 0.00 0 +ATOM 36 H 1 1 2.109 -5.815 -1.753 0.00 0.00 0 +ATOM 37 O 1 1 0.988 -2.487 -5.332 0.00 0.00 0 +ATOM 38 H 1 1 1.058 -3.433 -5.200 0.00 0.00 0 +ATOM 39 H 1 1 1.027 -2.519 -6.324 0.00 0.00 0 +ATOM 40 O 1 1 -1.297 -1.096 -4.585 0.00 0.00 0 +ATOM 41 H 1 1 -0.468 -1.598 -4.938 0.00 0.00 0 +ATOM 42 H 1 1 -1.137 -1.349 -3.650 0.00 0.00 0 +ATOM 43 O 1 1 1.265 -2.691 -1.320 0.00 0.00 0 +ATOM 44 H 1 1 1.389 -3.608 -1.577 0.00 0.00 0 +ATOM 45 H 1 1 2.163 -2.403 -1.574 0.00 0.00 0 +ATOM 46 O 1 1 -1.047 -1.594 -1.803 0.00 0.00 0 +ATOM 47 H 1 1 -0.226 -2.017 -1.493 0.00 0.00 0 +ATOM 48 H 1 1 -0.995 -0.611 -1.687 0.00 0.00 0 +ATOM 49 O 1 1 3.467 -6.140 -5.502 0.00 0.00 0 +ATOM 50 H 1 1 2.607 -5.709 -5.259 0.00 0.00 0 +ATOM 51 H 1 1 3.411 -6.210 -6.450 0.00 0.00 0 +ATOM 52 O 1 1 5.944 -5.358 -4.800 0.00 0.00 0 +ATOM 53 H 1 1 5.051 -5.659 -5.017 0.00 0.00 0 +ATOM 54 H 1 1 6.029 -4.619 -5.355 0.00 0.00 0 +ATOM 55 O 1 1 3.344 -6.663 -1.182 0.00 0.00 0 +ATOM 56 H 1 1 3.499 -7.678 -1.283 0.00 0.00 0 +ATOM 57 H 1 1 3.463 -6.576 -0.215 0.00 0.00 0 +ATOM 58 O 1 1 5.795 -5.430 -1.950 0.00 0.00 0 +ATOM 59 H 1 1 5.816 -5.457 -2.925 0.00 0.00 0 +ATOM 60 H 1 1 4.896 -5.704 -1.790 0.00 0.00 0 +ATOM 61 O 1 1 5.563 -2.345 -5.753 0.00 0.00 0 +ATOM 62 H 1 1 6.368 -1.847 -5.344 0.00 0.00 0 +ATOM 63 H 1 1 4.784 -1.921 -5.201 0.00 0.00 0 +ATOM 64 O 1 1 3.433 -1.220 -4.758 0.00 0.00 0 +ATOM 65 H 1 1 2.749 -1.774 -5.022 0.00 0.00 0 +ATOM 66 H 1 1 3.238 -1.280 -3.780 0.00 0.00 0 +ATOM 67 O 1 1 6.136 -2.745 -1.183 0.00 0.00 0 +ATOM 68 H 1 1 6.004 -3.656 -1.623 0.00 0.00 0 +ATOM 69 H 1 1 5.851 -3.050 -0.196 0.00 0.00 0 +ATOM 70 O 1 1 3.795 -1.750 -1.906 0.00 0.00 0 +ATOM 71 H 1 1 4.805 -2.038 -1.681 0.00 0.00 0 +ATOM 72 H 1 1 3.766 -0.848 -1.505 0.00 0.00 0 +ATOM 73 O 1 1 -5.772 1.541 -5.473 0.00 0.00 0 +ATOM 74 H 1 1 -5.933 0.589 -5.142 0.00 0.00 0 +ATOM 75 H 1 1 -5.640 1.379 -6.458 0.00 0.00 0 +ATOM 76 O 1 1 -3.678 2.749 -4.348 0.00 0.00 0 +ATOM 77 H 1 1 -4.575 2.362 -4.650 0.00 0.00 0 +ATOM 78 H 1 1 -3.100 2.177 -4.876 0.00 0.00 0 +ATOM 79 O 1 1 -5.980 1.540 -1.194 0.00 0.00 0 +ATOM 80 H 1 1 -5.907 0.625 -1.518 0.00 0.00 0 +ATOM 81 H 1 1 -6.865 1.884 -1.489 0.00 0.00 0 +ATOM 82 O 1 1 -3.018 2.957 -1.751 0.00 0.00 0 +ATOM 83 H 1 1 -3.056 2.859 -2.780 0.00 0.00 0 +ATOM 84 H 1 1 -3.777 2.505 -1.388 0.00 0.00 0 +ATOM 85 O 1 1 -3.117 5.286 -5.213 0.00 0.00 0 +ATOM 86 H 1 1 -3.194 4.401 -4.800 0.00 0.00 0 +ATOM 87 H 1 1 -4.061 5.634 -5.050 0.00 0.00 0 +ATOM 88 O 1 1 -5.539 6.369 -4.711 0.00 0.00 0 +ATOM 89 H 1 1 -5.396 7.301 -5.084 0.00 0.00 0 +ATOM 90 H 1 1 -5.630 6.727 -3.775 0.00 0.00 0 +ATOM 91 O 1 1 -2.992 5.473 -0.770 0.00 0.00 0 +ATOM 92 H 1 1 -2.978 4.553 -1.100 0.00 0.00 0 +ATOM 93 H 1 1 -2.170 5.802 -1.144 0.00 0.00 0 +ATOM 94 O 1 1 -5.265 6.835 -2.208 0.00 0.00 0 +ATOM 95 H 1 1 -5.208 7.761 -1.958 0.00 0.00 0 +ATOM 96 H 1 1 -4.664 6.382 -1.672 0.00 0.00 0 +ATOM 97 O 1 1 -1.591 1.359 -5.469 0.00 0.00 0 +ATOM 98 H 1 1 -1.540 0.447 -5.207 0.00 0.00 0 +ATOM 99 H 1 1 -1.641 1.298 -6.419 0.00 0.00 0 +ATOM 100 O 1 1 0.928 2.418 -4.953 0.00 0.00 0 +ATOM 101 H 1 1 0.003 2.189 -5.184 0.00 0.00 0 +ATOM 102 H 1 1 0.875 3.350 -5.089 0.00 0.00 0 +ATOM 103 O 1 1 -0.849 1.088 -1.444 0.00 0.00 0 +ATOM 104 H 1 1 -1.410 1.817 -1.624 0.00 0.00 0 +ATOM 105 H 1 1 0.020 1.427 -1.706 0.00 0.00 0 +ATOM 106 O 1 1 1.363 2.362 -2.022 0.00 0.00 0 +ATOM 107 H 1 1 1.224 2.252 -3.008 0.00 0.00 0 +ATOM 108 H 1 1 1.395 3.344 -1.808 0.00 0.00 0 +ATOM 109 O 1 1 1.292 5.087 -5.302 0.00 0.00 0 +ATOM 110 H 1 1 0.515 5.745 -5.033 0.00 0.00 0 +ATOM 111 H 1 1 2.030 5.753 -5.223 0.00 0.00 0 +ATOM 112 O 1 1 -0.840 6.669 -4.463 0.00 0.00 0 +ATOM 113 H 1 1 -0.986 7.602 -4.932 0.00 0.00 0 +ATOM 114 H 1 1 -1.660 6.161 -4.775 0.00 0.00 0 +ATOM 115 O 1 1 1.416 4.839 -1.351 0.00 0.00 0 +ATOM 116 H 1 1 0.655 5.464 -1.461 0.00 0.00 0 +ATOM 117 H 1 1 1.348 4.864 -0.318 0.00 0.00 0 +ATOM 118 O 1 1 -0.730 6.324 -1.725 0.00 0.00 0 +ATOM 119 H 1 1 -0.862 7.242 -1.538 0.00 0.00 0 +ATOM 120 H 1 1 -0.773 6.528 -2.693 0.00 0.00 0 +ATOM 121 O 1 1 3.565 1.511 -5.411 0.00 0.00 0 +ATOM 122 H 1 1 3.503 0.562 -5.335 0.00 0.00 0 +ATOM 123 H 1 1 2.678 1.824 -5.168 0.00 0.00 0 +ATOM 124 O 1 1 5.623 2.994 -4.669 0.00 0.00 0 +ATOM 125 H 1 1 6.415 2.494 -4.963 0.00 0.00 0 +ATOM 126 H 1 1 4.968 2.312 -4.989 0.00 0.00 0 +ATOM 127 O 1 1 3.494 1.005 -1.102 0.00 0.00 0 +ATOM 128 H 1 1 2.736 1.591 -1.328 0.00 0.00 0 +ATOM 129 H 1 1 4.224 1.521 -1.407 0.00 0.00 0 +ATOM 130 O 1 1 5.212 2.667 -2.088 0.00 0.00 0 +ATOM 131 H 1 1 5.273 2.740 -3.048 0.00 0.00 0 +ATOM 132 H 1 1 5.469 3.587 -1.849 0.00 0.00 0 +ATOM 133 O 1 1 5.567 5.521 -5.550 0.00 0.00 0 +ATOM 134 H 1 1 6.566 5.692 -5.445 0.00 0.00 0 +ATOM 135 H 1 1 5.558 4.629 -5.106 0.00 0.00 0 +ATOM 136 O 1 1 3.293 6.758 -4.986 0.00 0.00 0 +ATOM 137 H 1 1 3.416 7.717 -4.990 0.00 0.00 0 +ATOM 138 H 1 1 4.220 6.318 -5.188 0.00 0.00 0 +ATOM 139 O 1 1 5.869 5.241 -1.587 0.00 0.00 0 +ATOM 140 H 1 1 6.491 5.796 -2.094 0.00 0.00 0 +ATOM 141 H 1 1 5.016 5.811 -1.774 0.00 0.00 0 +ATOM 142 O 1 1 3.497 6.304 -1.959 0.00 0.00 0 +ATOM 143 H 1 1 2.749 5.715 -1.721 0.00 0.00 0 +ATOM 144 H 1 1 3.481 6.419 -2.938 0.00 0.00 0 +ATOM 145 O 1 1 -5.700 -6.992 1.034 0.00 0.00 0 +ATOM 146 H 1 1 -6.483 -6.658 1.511 0.00 0.00 0 +ATOM 147 H 1 1 -5.703 -7.911 1.408 0.00 0.00 0 +ATOM 148 O 1 1 -3.332 -4.988 1.766 0.00 0.00 0 +ATOM 149 H 1 1 -3.845 -5.635 1.342 0.00 0.00 0 +ATOM 150 H 1 1 -2.475 -5.465 1.545 0.00 0.00 0 +ATOM 151 O 1 1 -5.478 -6.374 5.189 0.00 0.00 0 +ATOM 152 H 1 1 -5.606 -6.386 6.205 0.00 0.00 0 +ATOM 153 H 1 1 -6.354 -5.918 5.036 0.00 0.00 0 +ATOM 154 O 1 1 -3.352 -4.780 4.327 0.00 0.00 0 +ATOM 155 H 1 1 -3.380 -4.951 3.317 0.00 0.00 0 +ATOM 156 H 1 1 -4.083 -5.447 4.617 0.00 0.00 0 +ATOM 157 O 1 1 -3.645 -2.480 1.221 0.00 0.00 0 +ATOM 158 H 1 1 -3.683 -3.459 1.390 0.00 0.00 0 +ATOM 159 H 1 1 -2.708 -2.286 1.530 0.00 0.00 0 +ATOM 160 O 1 1 -6.019 -1.529 1.968 0.00 0.00 0 +ATOM 161 H 1 1 -5.021 -1.747 1.863 0.00 0.00 0 +ATOM 162 H 1 1 -5.873 -0.558 1.718 0.00 0.00 0 +ATOM 163 O 1 1 -3.456 -2.550 5.479 0.00 0.00 0 +ATOM 164 H 1 1 -3.402 -3.472 5.076 0.00 0.00 0 +ATOM 165 H 1 1 -2.767 -2.032 5.036 0.00 0.00 0 +ATOM 166 O 1 1 -5.843 -1.589 4.574 0.00 0.00 0 +ATOM 167 H 1 1 -5.953 -1.633 3.584 0.00 0.00 0 +ATOM 168 H 1 1 -4.996 -1.951 4.714 0.00 0.00 0 +ATOM 169 O 1 1 -1.323 -6.679 1.411 0.00 0.00 0 +ATOM 170 H 1 1 -0.432 -6.355 1.660 0.00 0.00 0 +ATOM 171 H 1 1 -1.213 -7.650 1.673 0.00 0.00 0 +ATOM 172 O 1 1 1.097 -5.343 1.937 0.00 0.00 0 +ATOM 173 H 1 1 1.321 -5.220 2.870 0.00 0.00 0 +ATOM 174 H 1 1 1.851 -5.849 1.619 0.00 0.00 0 +ATOM 175 O 1 1 -1.235 -6.200 5.285 0.00 0.00 0 +ATOM 176 H 1 1 -1.921 -5.612 4.868 0.00 0.00 0 +ATOM 177 H 1 1 -1.369 -7.008 4.818 0.00 0.00 0 +ATOM 178 O 1 1 1.201 -5.180 4.701 0.00 0.00 0 +ATOM 179 H 1 1 0.322 -5.577 4.954 0.00 0.00 0 +ATOM 180 H 1 1 0.913 -4.267 5.022 0.00 0.00 0 +ATOM 181 O 1 1 0.859 -2.589 1.272 0.00 0.00 0 +ATOM 182 H 1 1 1.144 -2.539 0.325 0.00 0.00 0 +ATOM 183 H 1 1 1.080 -3.616 1.290 0.00 0.00 0 +ATOM 184 O 1 1 -1.331 -1.512 2.255 0.00 0.00 0 +ATOM 185 H 1 1 -0.485 -1.857 1.780 0.00 0.00 0 +ATOM 186 H 1 1 -1.425 -0.616 1.779 0.00 0.00 0 +ATOM 187 O 1 1 0.819 -2.797 5.514 0.00 0.00 0 +ATOM 188 H 1 1 0.036 -2.121 5.293 0.00 0.00 0 +ATOM 189 H 1 1 1.621 -2.406 5.164 0.00 0.00 0 +ATOM 190 O 1 1 -0.948 -1.172 4.901 0.00 0.00 0 +ATOM 191 H 1 1 -1.069 -1.253 3.961 0.00 0.00 0 +ATOM 192 H 1 1 -1.243 -0.224 5.095 0.00 0.00 0 +ATOM 193 O 1 1 3.440 -6.863 1.488 0.00 0.00 0 +ATOM 194 H 1 1 4.281 -6.489 1.827 0.00 0.00 0 +ATOM 195 H 1 1 3.682 -7.826 1.721 0.00 0.00 0 +ATOM 196 O 1 1 5.636 -5.617 2.196 0.00 0.00 0 +ATOM 197 H 1 1 5.767 -5.356 3.125 0.00 0.00 0 +ATOM 198 H 1 1 5.472 -4.724 1.863 0.00 0.00 0 +ATOM 199 O 1 1 3.378 -6.361 5.349 0.00 0.00 0 +ATOM 200 H 1 1 2.520 -6.032 4.877 0.00 0.00 0 +ATOM 201 H 1 1 3.306 -7.264 5.052 0.00 0.00 0 +ATOM 202 O 1 1 5.792 -5.080 4.717 0.00 0.00 0 +ATOM 203 H 1 1 4.875 -5.454 4.964 0.00 0.00 0 +ATOM 204 H 1 1 5.651 -4.128 4.866 0.00 0.00 0 +ATOM 205 O 1 1 5.373 -2.935 1.323 0.00 0.00 0 +ATOM 206 H 1 1 6.074 -2.344 1.611 0.00 0.00 0 +ATOM 207 H 1 1 4.652 -2.558 1.825 0.00 0.00 0 +ATOM 208 O 1 1 3.092 -1.286 2.110 0.00 0.00 0 +ATOM 209 H 1 1 2.241 -1.699 1.803 0.00 0.00 0 +ATOM 210 H 1 1 2.918 -1.347 3.049 0.00 0.00 0 +ATOM 211 O 1 1 5.254 -2.559 5.091 0.00 0.00 0 +ATOM 212 H 1 1 5.367 -2.491 6.041 0.00 0.00 0 +ATOM 213 H 1 1 6.053 -2.065 4.877 0.00 0.00 0 +ATOM 214 O 1 1 2.868 -1.233 4.746 0.00 0.00 0 +ATOM 215 H 1 1 3.800 -1.561 4.954 0.00 0.00 0 +ATOM 216 H 1 1 2.968 -0.313 4.922 0.00 0.00 0 +ATOM 217 O 1 1 -5.530 1.156 1.273 0.00 0.00 0 +ATOM 218 H 1 1 -5.641 1.467 0.326 0.00 0.00 0 +ATOM 219 H 1 1 -6.396 1.539 1.677 0.00 0.00 0 +ATOM 220 O 1 1 -3.384 2.392 2.161 0.00 0.00 0 +ATOM 221 H 1 1 -4.104 1.824 1.793 0.00 0.00 0 +ATOM 222 H 1 1 -2.642 1.840 1.940 0.00 0.00 0 +ATOM 223 O 1 1 -5.647 1.126 5.375 0.00 0.00 0 +ATOM 224 H 1 1 -5.667 0.204 5.115 0.00 0.00 0 +ATOM 225 H 1 1 -6.508 1.595 5.125 0.00 0.00 0 +ATOM 226 O 1 1 -3.506 2.929 4.748 0.00 0.00 0 +ATOM 227 H 1 1 -3.527 2.867 3.796 0.00 0.00 0 +ATOM 228 H 1 1 -4.368 2.452 5.029 0.00 0.00 0 +ATOM 229 O 1 1 -3.470 5.119 1.773 0.00 0.00 0 +ATOM 230 H 1 1 -3.377 5.251 0.725 0.00 0.00 0 +ATOM 231 H 1 1 -3.333 4.137 1.787 0.00 0.00 0 +ATOM 232 O 1 1 -5.787 6.346 2.218 0.00 0.00 0 +ATOM 233 H 1 1 -4.850 6.023 2.146 0.00 0.00 0 +ATOM 234 H 1 1 -5.853 6.365 3.271 0.00 0.00 0 +ATOM 235 O 1 1 -3.157 5.444 5.654 0.00 0.00 0 +ATOM 236 H 1 1 -3.017 5.337 6.661 0.00 0.00 0 +ATOM 237 H 1 1 -3.327 4.528 5.296 0.00 0.00 0 +ATOM 238 O 1 1 -5.594 6.528 4.838 0.00 0.00 0 +ATOM 239 H 1 1 -5.159 7.391 4.799 0.00 0.00 0 +ATOM 240 H 1 1 -4.706 6.032 5.060 0.00 0.00 0 +ATOM 241 O 1 1 -1.144 0.854 1.115 0.00 0.00 0 +ATOM 242 H 1 1 -0.984 1.062 0.203 0.00 0.00 0 +ATOM 243 H 1 1 -0.422 1.344 1.482 0.00 0.00 0 +ATOM 244 O 1 1 0.858 2.372 1.972 0.00 0.00 0 +ATOM 245 H 1 1 0.944 2.514 3.038 0.00 0.00 0 +ATOM 246 H 1 1 1.738 2.035 1.922 0.00 0.00 0 +ATOM 247 O 1 1 -1.500 1.250 5.241 0.00 0.00 0 +ATOM 248 H 1 1 -2.253 1.773 4.865 0.00 0.00 0 +ATOM 249 H 1 1 -0.823 1.814 4.847 0.00 0.00 0 +ATOM 250 O 1 1 0.965 2.724 4.461 0.00 0.00 0 +ATOM 251 H 1 1 1.045 3.675 4.878 0.00 0.00 0 +ATOM 252 H 1 1 1.772 2.352 4.819 0.00 0.00 0 +ATOM 253 O 1 1 1.079 5.052 1.159 0.00 0.00 0 +ATOM 254 H 1 1 0.914 4.154 1.533 0.00 0.00 0 +ATOM 255 H 1 1 0.302 5.563 1.390 0.00 0.00 0 +ATOM 256 O 1 1 -1.167 6.517 2.114 0.00 0.00 0 +ATOM 257 H 1 1 -2.038 6.076 1.960 0.00 0.00 0 +ATOM 258 H 1 1 -1.171 6.553 3.145 0.00 0.00 0 +ATOM 259 O 1 1 1.170 5.052 5.489 0.00 0.00 0 +ATOM 260 H 1 1 1.268 4.942 6.501 0.00 0.00 0 +ATOM 261 H 1 1 1.930 5.550 5.179 0.00 0.00 0 +ATOM 262 O 1 1 -1.004 6.696 4.702 0.00 0.00 0 +ATOM 263 H 1 1 -1.580 5.985 5.036 0.00 0.00 0 +ATOM 264 H 1 1 -0.195 6.414 5.086 0.00 0.00 0 +ATOM 265 O 1 1 3.541 1.308 1.521 0.00 0.00 0 +ATOM 266 H 1 1 3.545 1.162 0.513 0.00 0.00 0 +ATOM 267 H 1 1 3.392 0.338 1.794 0.00 0.00 0 +ATOM 268 O 1 1 5.787 2.459 2.177 0.00 0.00 0 +ATOM 269 H 1 1 4.930 2.149 1.789 0.00 0.00 0 +ATOM 270 H 1 1 5.695 3.334 1.738 0.00 0.00 0 +ATOM 271 O 1 1 3.506 1.622 5.396 0.00 0.00 0 +ATOM 272 H 1 1 3.626 1.676 6.355 0.00 0.00 0 +ATOM 273 H 1 1 4.349 1.849 5.110 0.00 0.00 0 +ATOM 274 O 1 1 5.835 2.757 4.729 0.00 0.00 0 +ATOM 275 H 1 1 5.794 2.588 3.744 0.00 0.00 0 +ATOM 276 H 1 1 5.619 3.695 4.719 0.00 0.00 0 +ATOM 277 O 1 1 5.651 4.775 1.052 0.00 0.00 0 +ATOM 278 H 1 1 5.739 4.850 0.075 0.00 0.00 0 +ATOM 279 H 1 1 6.371 5.330 1.455 0.00 0.00 0 +ATOM 280 O 1 1 3.497 6.136 1.898 0.00 0.00 0 +ATOM 281 H 1 1 2.678 5.694 1.499 0.00 0.00 0 +ATOM 282 H 1 1 4.234 5.591 1.666 0.00 0.00 0 +ATOM 283 O 1 1 5.625 5.819 5.279 0.00 0.00 0 +ATOM 284 H 1 1 5.546 5.821 6.233 0.00 0.00 0 +ATOM 285 H 1 1 6.633 6.028 5.161 0.00 0.00 0 +ATOM 286 O 1 1 3.306 6.619 4.439 0.00 0.00 0 +ATOM 287 H 1 1 3.362 6.497 3.479 0.00 0.00 0 +ATOM 288 H 1 1 4.255 6.375 4.666 0.00 0.00 0 +END +TITLE Step: 650 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.406 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.250 -6.701 -5.570 0.00 0.00 0 +ATOM 2 H 1 1 -4.485 -6.187 -5.232 0.00 0.00 0 +ATOM 3 H 1 1 -6.008 -6.202 -5.162 0.00 0.00 0 +ATOM 4 O 1 1 -3.466 -5.064 -4.725 0.00 0.00 0 +ATOM 5 H 1 1 -3.318 -5.117 -3.700 0.00 0.00 0 +ATOM 6 H 1 1 -3.420 -4.055 -4.710 0.00 0.00 0 +ATOM 7 O 1 1 -5.098 -6.237 -1.392 0.00 0.00 0 +ATOM 8 H 1 1 -6.029 -5.914 -1.628 0.00 0.00 0 +ATOM 9 H 1 1 -5.319 -6.518 -0.395 0.00 0.00 0 +ATOM 10 O 1 1 -3.042 -4.912 -2.167 0.00 0.00 0 +ATOM 11 H 1 1 -3.854 -5.353 -1.807 0.00 0.00 0 +ATOM 12 H 1 1 -3.184 -4.042 -1.730 0.00 0.00 0 +ATOM 13 O 1 1 -3.598 -2.336 -5.289 0.00 0.00 0 +ATOM 14 H 1 1 -2.818 -1.708 -5.191 0.00 0.00 0 +ATOM 15 H 1 1 -3.531 -2.380 -6.317 0.00 0.00 0 +ATOM 16 O 1 1 -5.869 -1.124 -4.689 0.00 0.00 0 +ATOM 17 H 1 1 -5.012 -1.697 -4.935 0.00 0.00 0 +ATOM 18 H 1 1 -5.837 -1.087 -3.725 0.00 0.00 0 +ATOM 19 O 1 1 -3.631 -2.389 -1.350 0.00 0.00 0 +ATOM 20 H 1 1 -2.710 -2.042 -1.563 0.00 0.00 0 +ATOM 21 H 1 1 -3.643 -2.279 -0.362 0.00 0.00 0 +ATOM 22 O 1 1 -5.712 -0.956 -2.126 0.00 0.00 0 +ATOM 23 H 1 1 -4.903 -1.534 -1.997 0.00 0.00 0 +ATOM 24 H 1 1 -6.308 -1.571 -1.710 0.00 0.00 0 +ATOM 25 O 1 1 -1.369 -6.591 -5.502 0.00 0.00 0 +ATOM 26 H 1 1 -2.170 -6.038 -5.250 0.00 0.00 0 +ATOM 27 H 1 1 -1.342 -6.418 -6.480 0.00 0.00 0 +ATOM 28 O 1 1 0.982 -5.410 -4.714 0.00 0.00 0 +ATOM 29 H 1 1 0.112 -5.875 -4.924 0.00 0.00 0 +ATOM 30 H 1 1 0.926 -5.398 -3.728 0.00 0.00 0 +ATOM 31 O 1 1 -1.134 -6.744 -1.169 0.00 0.00 0 +ATOM 32 H 1 1 -1.713 -6.107 -1.552 0.00 0.00 0 +ATOM 33 H 1 1 -1.322 -6.666 -0.219 0.00 0.00 0 +ATOM 34 O 1 1 1.323 -5.322 -2.048 0.00 0.00 0 +ATOM 35 H 1 1 0.563 -5.849 -1.738 0.00 0.00 0 +ATOM 36 H 1 1 2.084 -5.808 -1.753 0.00 0.00 0 +ATOM 37 O 1 1 0.992 -2.495 -5.325 0.00 0.00 0 +ATOM 38 H 1 1 1.072 -3.488 -5.215 0.00 0.00 0 +ATOM 39 H 1 1 1.034 -2.484 -6.300 0.00 0.00 0 +ATOM 40 O 1 1 -1.314 -1.090 -4.576 0.00 0.00 0 +ATOM 41 H 1 1 -0.508 -1.559 -4.879 0.00 0.00 0 +ATOM 42 H 1 1 -1.136 -1.386 -3.593 0.00 0.00 0 +ATOM 43 O 1 1 1.277 -2.704 -1.310 0.00 0.00 0 +ATOM 44 H 1 1 1.371 -3.603 -1.648 0.00 0.00 0 +ATOM 45 H 1 1 2.138 -2.377 -1.639 0.00 0.00 0 +ATOM 46 O 1 1 -1.045 -1.592 -1.807 0.00 0.00 0 +ATOM 47 H 1 1 -0.202 -2.011 -1.467 0.00 0.00 0 +ATOM 48 H 1 1 -0.955 -0.608 -1.624 0.00 0.00 0 +ATOM 49 O 1 1 3.475 -6.144 -5.500 0.00 0.00 0 +ATOM 50 H 1 1 2.626 -5.732 -5.269 0.00 0.00 0 +ATOM 51 H 1 1 3.416 -6.225 -6.519 0.00 0.00 0 +ATOM 52 O 1 1 5.962 -5.346 -4.781 0.00 0.00 0 +ATOM 53 H 1 1 5.012 -5.689 -4.996 0.00 0.00 0 +ATOM 54 H 1 1 6.068 -4.602 -5.397 0.00 0.00 0 +ATOM 55 O 1 1 3.334 -6.656 -1.190 0.00 0.00 0 +ATOM 56 H 1 1 3.472 -7.669 -1.328 0.00 0.00 0 +ATOM 57 H 1 1 3.452 -6.595 -0.180 0.00 0.00 0 +ATOM 58 O 1 1 5.816 -5.436 -1.953 0.00 0.00 0 +ATOM 59 H 1 1 5.841 -5.471 -2.950 0.00 0.00 0 +ATOM 60 H 1 1 4.914 -5.767 -1.752 0.00 0.00 0 +ATOM 61 O 1 1 5.570 -2.327 -5.737 0.00 0.00 0 +ATOM 62 H 1 1 6.375 -1.841 -5.396 0.00 0.00 0 +ATOM 63 H 1 1 4.854 -1.958 -5.186 0.00 0.00 0 +ATOM 64 O 1 1 3.428 -1.221 -4.752 0.00 0.00 0 +ATOM 65 H 1 1 2.714 -1.843 -4.952 0.00 0.00 0 +ATOM 66 H 1 1 3.236 -1.311 -3.858 0.00 0.00 0 +ATOM 67 O 1 1 6.142 -2.750 -1.170 0.00 0.00 0 +ATOM 68 H 1 1 6.070 -3.664 -1.579 0.00 0.00 0 +ATOM 69 H 1 1 5.897 -3.079 -0.234 0.00 0.00 0 +ATOM 70 O 1 1 3.793 -1.737 -1.913 0.00 0.00 0 +ATOM 71 H 1 1 4.711 -2.007 -1.710 0.00 0.00 0 +ATOM 72 H 1 1 3.733 -0.868 -1.544 0.00 0.00 0 +ATOM 73 O 1 1 -5.777 1.543 -5.460 0.00 0.00 0 +ATOM 74 H 1 1 -5.916 0.641 -5.204 0.00 0.00 0 +ATOM 75 H 1 1 -5.662 1.359 -6.491 0.00 0.00 0 +ATOM 76 O 1 1 -3.653 2.753 -4.348 0.00 0.00 0 +ATOM 77 H 1 1 -4.565 2.441 -4.711 0.00 0.00 0 +ATOM 78 H 1 1 -3.101 2.175 -4.845 0.00 0.00 0 +ATOM 79 O 1 1 -5.984 1.538 -1.178 0.00 0.00 0 +ATOM 80 H 1 1 -5.862 0.630 -1.561 0.00 0.00 0 +ATOM 81 H 1 1 -6.817 1.865 -1.451 0.00 0.00 0 +ATOM 82 O 1 1 -3.023 2.969 -1.743 0.00 0.00 0 +ATOM 83 H 1 1 -3.127 2.833 -2.752 0.00 0.00 0 +ATOM 84 H 1 1 -3.791 2.504 -1.428 0.00 0.00 0 +ATOM 85 O 1 1 -3.128 5.287 -5.213 0.00 0.00 0 +ATOM 86 H 1 1 -3.231 4.385 -4.776 0.00 0.00 0 +ATOM 87 H 1 1 -3.995 5.614 -5.077 0.00 0.00 0 +ATOM 88 O 1 1 -5.551 6.368 -4.706 0.00 0.00 0 +ATOM 89 H 1 1 -5.427 7.181 -5.116 0.00 0.00 0 +ATOM 90 H 1 1 -5.657 6.674 -3.824 0.00 0.00 0 +ATOM 91 O 1 1 -2.997 5.479 -0.768 0.00 0.00 0 +ATOM 92 H 1 1 -2.973 4.539 -1.132 0.00 0.00 0 +ATOM 93 H 1 1 -2.152 5.800 -1.138 0.00 0.00 0 +ATOM 94 O 1 1 -5.280 6.825 -2.199 0.00 0.00 0 +ATOM 95 H 1 1 -5.171 7.790 -1.973 0.00 0.00 0 +ATOM 96 H 1 1 -4.669 6.326 -1.661 0.00 0.00 0 +ATOM 97 O 1 1 -1.584 1.367 -5.453 0.00 0.00 0 +ATOM 98 H 1 1 -1.555 0.414 -5.195 0.00 0.00 0 +ATOM 99 H 1 1 -1.648 1.320 -6.409 0.00 0.00 0 +ATOM 100 O 1 1 0.910 2.424 -4.953 0.00 0.00 0 +ATOM 101 H 1 1 0.010 2.210 -5.151 0.00 0.00 0 +ATOM 102 H 1 1 0.859 3.389 -5.069 0.00 0.00 0 +ATOM 103 O 1 1 -0.863 1.088 -1.452 0.00 0.00 0 +ATOM 104 H 1 1 -1.457 1.821 -1.636 0.00 0.00 0 +ATOM 105 H 1 1 -0.007 1.485 -1.682 0.00 0.00 0 +ATOM 106 O 1 1 1.363 2.357 -2.027 0.00 0.00 0 +ATOM 107 H 1 1 1.190 2.299 -2.942 0.00 0.00 0 +ATOM 108 H 1 1 1.400 3.331 -1.811 0.00 0.00 0 +ATOM 109 O 1 1 1.288 5.084 -5.300 0.00 0.00 0 +ATOM 110 H 1 1 0.572 5.752 -5.082 0.00 0.00 0 +ATOM 111 H 1 1 2.068 5.794 -5.185 0.00 0.00 0 +ATOM 112 O 1 1 -0.853 6.671 -4.463 0.00 0.00 0 +ATOM 113 H 1 1 -0.942 7.632 -4.903 0.00 0.00 0 +ATOM 114 H 1 1 -1.631 6.139 -4.794 0.00 0.00 0 +ATOM 115 O 1 1 1.425 4.828 -1.360 0.00 0.00 0 +ATOM 116 H 1 1 0.687 5.440 -1.451 0.00 0.00 0 +ATOM 117 H 1 1 1.362 4.844 -0.405 0.00 0.00 0 +ATOM 118 O 1 1 -0.719 6.334 -1.733 0.00 0.00 0 +ATOM 119 H 1 1 -0.833 7.294 -1.573 0.00 0.00 0 +ATOM 120 H 1 1 -0.697 6.485 -2.660 0.00 0.00 0 +ATOM 121 O 1 1 3.581 1.507 -5.406 0.00 0.00 0 +ATOM 122 H 1 1 3.398 0.540 -5.376 0.00 0.00 0 +ATOM 123 H 1 1 2.636 1.788 -5.134 0.00 0.00 0 +ATOM 124 O 1 1 5.621 2.986 -4.662 0.00 0.00 0 +ATOM 125 H 1 1 6.393 2.496 -4.971 0.00 0.00 0 +ATOM 126 H 1 1 4.924 2.372 -4.964 0.00 0.00 0 +ATOM 127 O 1 1 3.491 1.013 -1.097 0.00 0.00 0 +ATOM 128 H 1 1 2.729 1.591 -1.285 0.00 0.00 0 +ATOM 129 H 1 1 4.247 1.586 -1.448 0.00 0.00 0 +ATOM 130 O 1 1 5.220 2.632 -2.097 0.00 0.00 0 +ATOM 131 H 1 1 5.282 2.712 -3.043 0.00 0.00 0 +ATOM 132 H 1 1 5.427 3.576 -1.894 0.00 0.00 0 +ATOM 133 O 1 1 5.571 5.526 -5.539 0.00 0.00 0 +ATOM 134 H 1 1 6.518 5.619 -5.415 0.00 0.00 0 +ATOM 135 H 1 1 5.573 4.623 -5.136 0.00 0.00 0 +ATOM 136 O 1 1 3.314 6.765 -4.965 0.00 0.00 0 +ATOM 137 H 1 1 3.446 7.747 -5.022 0.00 0.00 0 +ATOM 138 H 1 1 4.210 6.324 -5.171 0.00 0.00 0 +ATOM 139 O 1 1 5.869 5.225 -1.577 0.00 0.00 0 +ATOM 140 H 1 1 6.489 5.809 -2.007 0.00 0.00 0 +ATOM 141 H 1 1 4.976 5.765 -1.732 0.00 0.00 0 +ATOM 142 O 1 1 3.503 6.296 -1.962 0.00 0.00 0 +ATOM 143 H 1 1 2.695 5.737 -1.736 0.00 0.00 0 +ATOM 144 H 1 1 3.434 6.338 -2.939 0.00 0.00 0 +ATOM 145 O 1 1 -5.689 -6.987 1.038 0.00 0.00 0 +ATOM 146 H 1 1 -6.454 -6.636 1.453 0.00 0.00 0 +ATOM 147 H 1 1 -5.700 -7.874 1.386 0.00 0.00 0 +ATOM 148 O 1 1 -3.334 -4.983 1.761 0.00 0.00 0 +ATOM 149 H 1 1 -3.890 -5.628 1.314 0.00 0.00 0 +ATOM 150 H 1 1 -2.489 -5.435 1.578 0.00 0.00 0 +ATOM 151 O 1 1 -5.457 -6.376 5.194 0.00 0.00 0 +ATOM 152 H 1 1 -5.591 -6.428 6.217 0.00 0.00 0 +ATOM 153 H 1 1 -6.289 -5.933 5.026 0.00 0.00 0 +ATOM 154 O 1 1 -3.336 -4.783 4.320 0.00 0.00 0 +ATOM 155 H 1 1 -3.344 -4.993 3.327 0.00 0.00 0 +ATOM 156 H 1 1 -4.030 -5.387 4.616 0.00 0.00 0 +ATOM 157 O 1 1 -3.649 -2.449 1.206 0.00 0.00 0 +ATOM 158 H 1 1 -3.613 -3.437 1.335 0.00 0.00 0 +ATOM 159 H 1 1 -2.755 -2.242 1.589 0.00 0.00 0 +ATOM 160 O 1 1 -6.010 -1.528 1.957 0.00 0.00 0 +ATOM 161 H 1 1 -5.084 -1.773 1.847 0.00 0.00 0 +ATOM 162 H 1 1 -5.907 -0.603 1.682 0.00 0.00 0 +ATOM 163 O 1 1 -3.461 -2.544 5.477 0.00 0.00 0 +ATOM 164 H 1 1 -3.352 -3.451 4.988 0.00 0.00 0 +ATOM 165 H 1 1 -2.757 -1.993 5.022 0.00 0.00 0 +ATOM 166 O 1 1 -5.853 -1.583 4.581 0.00 0.00 0 +ATOM 167 H 1 1 -5.935 -1.623 3.599 0.00 0.00 0 +ATOM 168 H 1 1 -4.911 -1.968 4.747 0.00 0.00 0 +ATOM 169 O 1 1 -1.315 -6.677 1.389 0.00 0.00 0 +ATOM 170 H 1 1 -0.438 -6.346 1.603 0.00 0.00 0 +ATOM 171 H 1 1 -1.206 -7.650 1.650 0.00 0.00 0 +ATOM 172 O 1 1 1.099 -5.337 1.917 0.00 0.00 0 +ATOM 173 H 1 1 1.289 -5.269 2.876 0.00 0.00 0 +ATOM 174 H 1 1 1.910 -5.885 1.597 0.00 0.00 0 +ATOM 175 O 1 1 -1.232 -6.197 5.281 0.00 0.00 0 +ATOM 176 H 1 1 -1.922 -5.658 4.922 0.00 0.00 0 +ATOM 177 H 1 1 -1.381 -7.075 4.904 0.00 0.00 0 +ATOM 178 O 1 1 1.199 -5.170 4.691 0.00 0.00 0 +ATOM 179 H 1 1 0.334 -5.606 4.936 0.00 0.00 0 +ATOM 180 H 1 1 0.975 -4.230 4.992 0.00 0.00 0 +ATOM 181 O 1 1 0.856 -2.587 1.280 0.00 0.00 0 +ATOM 182 H 1 1 1.118 -2.536 0.251 0.00 0.00 0 +ATOM 183 H 1 1 1.117 -3.577 1.267 0.00 0.00 0 +ATOM 184 O 1 1 -1.335 -1.502 2.251 0.00 0.00 0 +ATOM 185 H 1 1 -0.534 -1.823 1.811 0.00 0.00 0 +ATOM 186 H 1 1 -1.383 -0.668 1.698 0.00 0.00 0 +ATOM 187 O 1 1 0.811 -2.809 5.522 0.00 0.00 0 +ATOM 188 H 1 1 0.052 -2.096 5.277 0.00 0.00 0 +ATOM 189 H 1 1 1.609 -2.393 5.219 0.00 0.00 0 +ATOM 190 O 1 1 -0.952 -1.201 4.904 0.00 0.00 0 +ATOM 191 H 1 1 -0.998 -1.221 3.912 0.00 0.00 0 +ATOM 192 H 1 1 -1.257 -0.212 5.070 0.00 0.00 0 +ATOM 193 O 1 1 3.441 -6.874 1.487 0.00 0.00 0 +ATOM 194 H 1 1 4.305 -6.431 1.828 0.00 0.00 0 +ATOM 195 H 1 1 3.635 -7.863 1.699 0.00 0.00 0 +ATOM 196 O 1 1 5.629 -5.622 2.205 0.00 0.00 0 +ATOM 197 H 1 1 5.799 -5.362 3.120 0.00 0.00 0 +ATOM 198 H 1 1 5.464 -4.689 1.910 0.00 0.00 0 +ATOM 199 O 1 1 3.370 -6.350 5.338 0.00 0.00 0 +ATOM 200 H 1 1 2.532 -5.984 4.958 0.00 0.00 0 +ATOM 201 H 1 1 3.256 -7.278 5.020 0.00 0.00 0 +ATOM 202 O 1 1 5.785 -5.099 4.720 0.00 0.00 0 +ATOM 203 H 1 1 4.878 -5.472 4.887 0.00 0.00 0 +ATOM 204 H 1 1 5.636 -4.146 4.833 0.00 0.00 0 +ATOM 205 O 1 1 5.362 -2.932 1.317 0.00 0.00 0 +ATOM 206 H 1 1 6.035 -2.306 1.572 0.00 0.00 0 +ATOM 207 H 1 1 4.639 -2.530 1.837 0.00 0.00 0 +ATOM 208 O 1 1 3.094 -1.290 2.094 0.00 0.00 0 +ATOM 209 H 1 1 2.226 -1.731 1.797 0.00 0.00 0 +ATOM 210 H 1 1 2.949 -1.388 3.070 0.00 0.00 0 +ATOM 211 O 1 1 5.243 -2.562 5.081 0.00 0.00 0 +ATOM 212 H 1 1 5.360 -2.497 6.138 0.00 0.00 0 +ATOM 213 H 1 1 6.045 -2.087 4.867 0.00 0.00 0 +ATOM 214 O 1 1 2.882 -1.224 4.734 0.00 0.00 0 +ATOM 215 H 1 1 3.809 -1.532 4.907 0.00 0.00 0 +ATOM 216 H 1 1 2.952 -0.281 4.921 0.00 0.00 0 +ATOM 217 O 1 1 -5.533 1.150 1.273 0.00 0.00 0 +ATOM 218 H 1 1 -5.670 1.427 0.325 0.00 0.00 0 +ATOM 219 H 1 1 -6.366 1.575 1.701 0.00 0.00 0 +ATOM 220 O 1 1 -3.385 2.408 2.168 0.00 0.00 0 +ATOM 221 H 1 1 -4.105 1.842 1.804 0.00 0.00 0 +ATOM 222 H 1 1 -2.636 1.838 1.941 0.00 0.00 0 +ATOM 223 O 1 1 -5.642 1.131 5.377 0.00 0.00 0 +ATOM 224 H 1 1 -5.689 0.183 5.071 0.00 0.00 0 +ATOM 225 H 1 1 -6.508 1.560 5.181 0.00 0.00 0 +ATOM 226 O 1 1 -3.511 2.933 4.751 0.00 0.00 0 +ATOM 227 H 1 1 -3.520 2.858 3.750 0.00 0.00 0 +ATOM 228 H 1 1 -4.322 2.518 4.976 0.00 0.00 0 +ATOM 229 O 1 1 -3.455 5.130 1.769 0.00 0.00 0 +ATOM 230 H 1 1 -3.363 5.198 0.770 0.00 0.00 0 +ATOM 231 H 1 1 -3.396 4.136 1.807 0.00 0.00 0 +ATOM 232 O 1 1 -5.799 6.346 2.224 0.00 0.00 0 +ATOM 233 H 1 1 -4.866 6.045 2.081 0.00 0.00 0 +ATOM 234 H 1 1 -5.836 6.384 3.253 0.00 0.00 0 +ATOM 235 O 1 1 -3.157 5.450 5.645 0.00 0.00 0 +ATOM 236 H 1 1 -3.010 5.338 6.604 0.00 0.00 0 +ATOM 237 H 1 1 -3.335 4.527 5.352 0.00 0.00 0 +ATOM 238 O 1 1 -5.595 6.532 4.829 0.00 0.00 0 +ATOM 239 H 1 1 -5.170 7.361 4.799 0.00 0.00 0 +ATOM 240 H 1 1 -4.754 6.021 5.113 0.00 0.00 0 +ATOM 241 O 1 1 -1.153 0.853 1.123 0.00 0.00 0 +ATOM 242 H 1 1 -0.998 1.053 0.162 0.00 0.00 0 +ATOM 243 H 1 1 -0.340 1.432 1.547 0.00 0.00 0 +ATOM 244 O 1 1 0.859 2.369 1.970 0.00 0.00 0 +ATOM 245 H 1 1 0.912 2.530 2.916 0.00 0.00 0 +ATOM 246 H 1 1 1.693 1.965 1.907 0.00 0.00 0 +ATOM 247 O 1 1 -1.491 1.244 5.240 0.00 0.00 0 +ATOM 248 H 1 1 -2.254 1.783 4.939 0.00 0.00 0 +ATOM 249 H 1 1 -0.805 1.858 4.871 0.00 0.00 0 +ATOM 250 O 1 1 0.960 2.713 4.467 0.00 0.00 0 +ATOM 251 H 1 1 1.010 3.624 4.875 0.00 0.00 0 +ATOM 252 H 1 1 1.782 2.369 4.859 0.00 0.00 0 +ATOM 253 O 1 1 1.091 5.056 1.165 0.00 0.00 0 +ATOM 254 H 1 1 0.934 4.166 1.547 0.00 0.00 0 +ATOM 255 H 1 1 0.246 5.531 1.363 0.00 0.00 0 +ATOM 256 O 1 1 -1.180 6.525 2.134 0.00 0.00 0 +ATOM 257 H 1 1 -2.053 6.078 1.962 0.00 0.00 0 +ATOM 258 H 1 1 -1.161 6.653 3.070 0.00 0.00 0 +ATOM 259 O 1 1 1.163 5.051 5.468 0.00 0.00 0 +ATOM 260 H 1 1 1.292 4.920 6.415 0.00 0.00 0 +ATOM 261 H 1 1 1.988 5.517 5.171 0.00 0.00 0 +ATOM 262 O 1 1 -1.014 6.697 4.690 0.00 0.00 0 +ATOM 263 H 1 1 -1.652 6.066 5.004 0.00 0.00 0 +ATOM 264 H 1 1 -0.228 6.390 5.069 0.00 0.00 0 +ATOM 265 O 1 1 3.543 1.302 1.518 0.00 0.00 0 +ATOM 266 H 1 1 3.526 1.139 0.556 0.00 0.00 0 +ATOM 267 H 1 1 3.412 0.386 1.820 0.00 0.00 0 +ATOM 268 O 1 1 5.789 2.450 2.186 0.00 0.00 0 +ATOM 269 H 1 1 4.906 2.154 1.833 0.00 0.00 0 +ATOM 270 H 1 1 5.736 3.345 1.765 0.00 0.00 0 +ATOM 271 O 1 1 3.495 1.644 5.393 0.00 0.00 0 +ATOM 272 H 1 1 3.686 1.680 6.374 0.00 0.00 0 +ATOM 273 H 1 1 4.384 1.851 5.074 0.00 0.00 0 +ATOM 274 O 1 1 5.827 2.741 4.710 0.00 0.00 0 +ATOM 275 H 1 1 5.814 2.590 3.683 0.00 0.00 0 +ATOM 276 H 1 1 5.609 3.674 4.673 0.00 0.00 0 +ATOM 277 O 1 1 5.658 4.782 1.030 0.00 0.00 0 +ATOM 278 H 1 1 5.724 4.898 0.068 0.00 0.00 0 +ATOM 279 H 1 1 6.363 5.320 1.414 0.00 0.00 0 +ATOM 280 O 1 1 3.501 6.125 1.896 0.00 0.00 0 +ATOM 281 H 1 1 2.728 5.717 1.491 0.00 0.00 0 +ATOM 282 H 1 1 4.287 5.573 1.712 0.00 0.00 0 +ATOM 283 O 1 1 5.619 5.817 5.278 0.00 0.00 0 +ATOM 284 H 1 1 5.521 5.782 6.278 0.00 0.00 0 +ATOM 285 H 1 1 6.619 6.074 5.158 0.00 0.00 0 +ATOM 286 O 1 1 3.298 6.613 4.456 0.00 0.00 0 +ATOM 287 H 1 1 3.376 6.512 3.395 0.00 0.00 0 +ATOM 288 H 1 1 4.303 6.347 4.649 0.00 0.00 0 +END +TITLE Step: 660 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.395 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.248 -6.700 -5.576 0.00 0.00 0 +ATOM 2 H 1 1 -4.511 -6.189 -5.189 0.00 0.00 0 +ATOM 3 H 1 1 -6.001 -6.186 -5.150 0.00 0.00 0 +ATOM 4 O 1 1 -3.479 -5.056 -4.706 0.00 0.00 0 +ATOM 5 H 1 1 -3.439 -5.162 -3.713 0.00 0.00 0 +ATOM 6 H 1 1 -3.379 -4.077 -4.784 0.00 0.00 0 +ATOM 7 O 1 1 -5.107 -6.246 -1.374 0.00 0.00 0 +ATOM 8 H 1 1 -5.966 -5.929 -1.640 0.00 0.00 0 +ATOM 9 H 1 1 -5.282 -6.542 -0.412 0.00 0.00 0 +ATOM 10 O 1 1 -3.047 -4.906 -2.159 0.00 0.00 0 +ATOM 11 H 1 1 -3.920 -5.387 -1.815 0.00 0.00 0 +ATOM 12 H 1 1 -3.164 -4.067 -1.720 0.00 0.00 0 +ATOM 13 O 1 1 -3.601 -2.339 -5.297 0.00 0.00 0 +ATOM 14 H 1 1 -2.805 -1.787 -5.228 0.00 0.00 0 +ATOM 15 H 1 1 -3.536 -2.427 -6.284 0.00 0.00 0 +ATOM 16 O 1 1 -5.869 -1.118 -4.680 0.00 0.00 0 +ATOM 17 H 1 1 -5.088 -1.634 -4.948 0.00 0.00 0 +ATOM 18 H 1 1 -5.817 -1.121 -3.710 0.00 0.00 0 +ATOM 19 O 1 1 -3.636 -2.396 -1.345 0.00 0.00 0 +ATOM 20 H 1 1 -2.732 -2.065 -1.550 0.00 0.00 0 +ATOM 21 H 1 1 -3.635 -2.303 -0.350 0.00 0.00 0 +ATOM 22 O 1 1 -5.727 -0.945 -2.114 0.00 0.00 0 +ATOM 23 H 1 1 -4.933 -1.581 -2.000 0.00 0.00 0 +ATOM 24 H 1 1 -6.322 -1.598 -1.675 0.00 0.00 0 +ATOM 25 O 1 1 -1.360 -6.586 -5.509 0.00 0.00 0 +ATOM 26 H 1 1 -2.199 -6.103 -5.265 0.00 0.00 0 +ATOM 27 H 1 1 -1.340 -6.390 -6.485 0.00 0.00 0 +ATOM 28 O 1 1 0.992 -5.412 -4.701 0.00 0.00 0 +ATOM 29 H 1 1 0.160 -5.830 -4.862 0.00 0.00 0 +ATOM 30 H 1 1 0.939 -5.382 -3.770 0.00 0.00 0 +ATOM 31 O 1 1 -1.126 -6.743 -1.196 0.00 0.00 0 +ATOM 32 H 1 1 -1.770 -6.069 -1.561 0.00 0.00 0 +ATOM 33 H 1 1 -1.295 -6.666 -0.170 0.00 0.00 0 +ATOM 34 O 1 1 1.333 -5.312 -2.051 0.00 0.00 0 +ATOM 35 H 1 1 0.578 -5.892 -1.742 0.00 0.00 0 +ATOM 36 H 1 1 2.123 -5.860 -1.718 0.00 0.00 0 +ATOM 37 O 1 1 0.995 -2.507 -5.315 0.00 0.00 0 +ATOM 38 H 1 1 1.060 -3.484 -5.225 0.00 0.00 0 +ATOM 39 H 1 1 1.007 -2.466 -6.296 0.00 0.00 0 +ATOM 40 O 1 1 -1.328 -1.089 -4.564 0.00 0.00 0 +ATOM 41 H 1 1 -0.543 -1.513 -4.839 0.00 0.00 0 +ATOM 42 H 1 1 -1.185 -1.358 -3.628 0.00 0.00 0 +ATOM 43 O 1 1 1.291 -2.717 -1.300 0.00 0.00 0 +ATOM 44 H 1 1 1.340 -3.644 -1.730 0.00 0.00 0 +ATOM 45 H 1 1 2.128 -2.330 -1.695 0.00 0.00 0 +ATOM 46 O 1 1 -1.045 -1.591 -1.809 0.00 0.00 0 +ATOM 47 H 1 1 -0.190 -1.984 -1.474 0.00 0.00 0 +ATOM 48 H 1 1 -0.902 -0.647 -1.561 0.00 0.00 0 +ATOM 49 O 1 1 3.485 -6.148 -5.501 0.00 0.00 0 +ATOM 50 H 1 1 2.618 -5.768 -5.290 0.00 0.00 0 +ATOM 51 H 1 1 3.409 -6.236 -6.546 0.00 0.00 0 +ATOM 52 O 1 1 5.978 -5.339 -4.763 0.00 0.00 0 +ATOM 53 H 1 1 5.036 -5.682 -4.994 0.00 0.00 0 +ATOM 54 H 1 1 6.071 -4.584 -5.420 0.00 0.00 0 +ATOM 55 O 1 1 3.329 -6.656 -1.195 0.00 0.00 0 +ATOM 56 H 1 1 3.429 -7.572 -1.366 0.00 0.00 0 +ATOM 57 H 1 1 3.421 -6.631 -0.204 0.00 0.00 0 +ATOM 58 O 1 1 5.835 -5.442 -1.958 0.00 0.00 0 +ATOM 59 H 1 1 5.843 -5.475 -2.940 0.00 0.00 0 +ATOM 60 H 1 1 4.947 -5.833 -1.730 0.00 0.00 0 +ATOM 61 O 1 1 5.580 -2.313 -5.724 0.00 0.00 0 +ATOM 62 H 1 1 6.358 -1.835 -5.441 0.00 0.00 0 +ATOM 63 H 1 1 4.901 -1.972 -5.178 0.00 0.00 0 +ATOM 64 O 1 1 3.419 -1.219 -4.751 0.00 0.00 0 +ATOM 65 H 1 1 2.661 -1.886 -4.926 0.00 0.00 0 +ATOM 66 H 1 1 3.264 -1.330 -3.804 0.00 0.00 0 +ATOM 67 O 1 1 6.146 -2.761 -1.157 0.00 0.00 0 +ATOM 68 H 1 1 6.139 -3.627 -1.517 0.00 0.00 0 +ATOM 69 H 1 1 5.954 -3.052 -0.301 0.00 0.00 0 +ATOM 70 O 1 1 3.786 -1.723 -1.924 0.00 0.00 0 +ATOM 71 H 1 1 4.635 -1.980 -1.719 0.00 0.00 0 +ATOM 72 H 1 1 3.714 -0.833 -1.562 0.00 0.00 0 +ATOM 73 O 1 1 -5.779 1.548 -5.452 0.00 0.00 0 +ATOM 74 H 1 1 -5.893 0.615 -5.240 0.00 0.00 0 +ATOM 75 H 1 1 -5.694 1.368 -6.444 0.00 0.00 0 +ATOM 76 O 1 1 -3.634 2.759 -4.346 0.00 0.00 0 +ATOM 77 H 1 1 -4.489 2.536 -4.755 0.00 0.00 0 +ATOM 78 H 1 1 -3.035 2.131 -4.847 0.00 0.00 0 +ATOM 79 O 1 1 -5.979 1.535 -1.161 0.00 0.00 0 +ATOM 80 H 1 1 -5.849 0.646 -1.631 0.00 0.00 0 +ATOM 81 H 1 1 -6.847 1.848 -1.466 0.00 0.00 0 +ATOM 82 O 1 1 -3.024 2.980 -1.737 0.00 0.00 0 +ATOM 83 H 1 1 -3.224 2.825 -2.667 0.00 0.00 0 +ATOM 84 H 1 1 -3.830 2.490 -1.474 0.00 0.00 0 +ATOM 85 O 1 1 -3.134 5.281 -5.212 0.00 0.00 0 +ATOM 86 H 1 1 -3.274 4.404 -4.768 0.00 0.00 0 +ATOM 87 H 1 1 -4.023 5.629 -5.078 0.00 0.00 0 +ATOM 88 O 1 1 -5.564 6.355 -4.709 0.00 0.00 0 +ATOM 89 H 1 1 -5.433 7.193 -5.206 0.00 0.00 0 +ATOM 90 H 1 1 -5.654 6.630 -3.772 0.00 0.00 0 +ATOM 91 O 1 1 -3.004 5.481 -0.765 0.00 0.00 0 +ATOM 92 H 1 1 -2.957 4.561 -1.170 0.00 0.00 0 +ATOM 93 H 1 1 -2.108 5.801 -1.142 0.00 0.00 0 +ATOM 94 O 1 1 -5.297 6.814 -2.192 0.00 0.00 0 +ATOM 95 H 1 1 -5.107 7.774 -1.973 0.00 0.00 0 +ATOM 96 H 1 1 -4.635 6.284 -1.615 0.00 0.00 0 +ATOM 97 O 1 1 -1.579 1.377 -5.434 0.00 0.00 0 +ATOM 98 H 1 1 -1.554 0.379 -5.167 0.00 0.00 0 +ATOM 99 H 1 1 -1.645 1.321 -6.439 0.00 0.00 0 +ATOM 100 O 1 1 0.896 2.432 -4.953 0.00 0.00 0 +ATOM 101 H 1 1 -0.033 2.188 -5.131 0.00 0.00 0 +ATOM 102 H 1 1 0.884 3.450 -5.064 0.00 0.00 0 +ATOM 103 O 1 1 -0.878 1.089 -1.459 0.00 0.00 0 +ATOM 104 H 1 1 -1.523 1.846 -1.654 0.00 0.00 0 +ATOM 105 H 1 1 -0.015 1.561 -1.655 0.00 0.00 0 +ATOM 106 O 1 1 1.364 2.349 -2.025 0.00 0.00 0 +ATOM 107 H 1 1 1.146 2.377 -2.962 0.00 0.00 0 +ATOM 108 H 1 1 1.399 3.328 -1.838 0.00 0.00 0 +ATOM 109 O 1 1 1.285 5.088 -5.299 0.00 0.00 0 +ATOM 110 H 1 1 0.650 5.726 -5.113 0.00 0.00 0 +ATOM 111 H 1 1 2.060 5.754 -5.142 0.00 0.00 0 +ATOM 112 O 1 1 -0.864 6.674 -4.466 0.00 0.00 0 +ATOM 113 H 1 1 -0.939 7.578 -4.834 0.00 0.00 0 +ATOM 114 H 1 1 -1.595 6.159 -4.803 0.00 0.00 0 +ATOM 115 O 1 1 1.436 4.820 -1.372 0.00 0.00 0 +ATOM 116 H 1 1 0.646 5.433 -1.468 0.00 0.00 0 +ATOM 117 H 1 1 1.373 4.829 -0.404 0.00 0.00 0 +ATOM 118 O 1 1 -0.708 6.344 -1.739 0.00 0.00 0 +ATOM 119 H 1 1 -0.810 7.370 -1.573 0.00 0.00 0 +ATOM 120 H 1 1 -0.640 6.436 -2.728 0.00 0.00 0 +ATOM 121 O 1 1 3.593 1.501 -5.403 0.00 0.00 0 +ATOM 122 H 1 1 3.328 0.526 -5.386 0.00 0.00 0 +ATOM 123 H 1 1 2.657 1.746 -5.125 0.00 0.00 0 +ATOM 124 O 1 1 5.618 2.982 -4.656 0.00 0.00 0 +ATOM 125 H 1 1 6.400 2.482 -4.984 0.00 0.00 0 +ATOM 126 H 1 1 4.846 2.416 -4.951 0.00 0.00 0 +ATOM 127 O 1 1 3.488 1.020 -1.088 0.00 0.00 0 +ATOM 128 H 1 1 2.708 1.604 -1.275 0.00 0.00 0 +ATOM 129 H 1 1 4.242 1.655 -1.494 0.00 0.00 0 +ATOM 130 O 1 1 5.230 2.600 -2.101 0.00 0.00 0 +ATOM 131 H 1 1 5.302 2.702 -3.105 0.00 0.00 0 +ATOM 132 H 1 1 5.386 3.557 -1.940 0.00 0.00 0 +ATOM 133 O 1 1 5.574 5.529 -5.528 0.00 0.00 0 +ATOM 134 H 1 1 6.509 5.587 -5.368 0.00 0.00 0 +ATOM 135 H 1 1 5.560 4.611 -5.176 0.00 0.00 0 +ATOM 136 O 1 1 3.333 6.768 -4.943 0.00 0.00 0 +ATOM 137 H 1 1 3.497 7.745 -5.077 0.00 0.00 0 +ATOM 138 H 1 1 4.174 6.363 -5.174 0.00 0.00 0 +ATOM 139 O 1 1 5.860 5.211 -1.571 0.00 0.00 0 +ATOM 140 H 1 1 6.515 5.820 -1.916 0.00 0.00 0 +ATOM 141 H 1 1 4.999 5.660 -1.678 0.00 0.00 0 +ATOM 142 O 1 1 3.512 6.290 -1.967 0.00 0.00 0 +ATOM 143 H 1 1 2.662 5.753 -1.772 0.00 0.00 0 +ATOM 144 H 1 1 3.365 6.259 -2.917 0.00 0.00 0 +ATOM 145 O 1 1 -5.676 -6.979 1.038 0.00 0.00 0 +ATOM 146 H 1 1 -6.480 -6.588 1.436 0.00 0.00 0 +ATOM 147 H 1 1 -5.718 -7.893 1.413 0.00 0.00 0 +ATOM 148 O 1 1 -3.335 -4.977 1.755 0.00 0.00 0 +ATOM 149 H 1 1 -3.965 -5.621 1.297 0.00 0.00 0 +ATOM 150 H 1 1 -2.492 -5.425 1.611 0.00 0.00 0 +ATOM 151 O 1 1 -5.436 -6.379 5.205 0.00 0.00 0 +ATOM 152 H 1 1 -5.530 -6.478 6.139 0.00 0.00 0 +ATOM 153 H 1 1 -6.269 -5.922 4.989 0.00 0.00 0 +ATOM 154 O 1 1 -3.317 -4.788 4.313 0.00 0.00 0 +ATOM 155 H 1 1 -3.314 -4.995 3.373 0.00 0.00 0 +ATOM 156 H 1 1 -4.026 -5.343 4.624 0.00 0.00 0 +ATOM 157 O 1 1 -3.648 -2.420 1.190 0.00 0.00 0 +ATOM 158 H 1 1 -3.547 -3.404 1.299 0.00 0.00 0 +ATOM 159 H 1 1 -2.825 -2.193 1.647 0.00 0.00 0 +ATOM 160 O 1 1 -6.004 -1.525 1.949 0.00 0.00 0 +ATOM 161 H 1 1 -5.118 -1.836 1.774 0.00 0.00 0 +ATOM 162 H 1 1 -5.935 -0.635 1.624 0.00 0.00 0 +ATOM 163 O 1 1 -3.465 -2.535 5.471 0.00 0.00 0 +ATOM 164 H 1 1 -3.303 -3.410 4.929 0.00 0.00 0 +ATOM 165 H 1 1 -2.761 -2.006 5.069 0.00 0.00 0 +ATOM 166 O 1 1 -5.857 -1.576 4.588 0.00 0.00 0 +ATOM 167 H 1 1 -5.907 -1.623 3.621 0.00 0.00 0 +ATOM 168 H 1 1 -4.917 -1.958 4.799 0.00 0.00 0 +ATOM 169 O 1 1 -1.309 -6.674 1.370 0.00 0.00 0 +ATOM 170 H 1 1 -0.409 -6.309 1.563 0.00 0.00 0 +ATOM 171 H 1 1 -1.199 -7.630 1.632 0.00 0.00 0 +ATOM 172 O 1 1 1.108 -5.332 1.895 0.00 0.00 0 +ATOM 173 H 1 1 1.243 -5.314 2.873 0.00 0.00 0 +ATOM 174 H 1 1 1.909 -5.878 1.624 0.00 0.00 0 +ATOM 175 O 1 1 -1.225 -6.194 5.278 0.00 0.00 0 +ATOM 176 H 1 1 -1.981 -5.663 4.954 0.00 0.00 0 +ATOM 177 H 1 1 -1.392 -7.160 4.977 0.00 0.00 0 +ATOM 178 O 1 1 1.196 -5.164 4.680 0.00 0.00 0 +ATOM 179 H 1 1 0.357 -5.612 4.914 0.00 0.00 0 +ATOM 180 H 1 1 1.044 -4.216 4.972 0.00 0.00 0 +ATOM 181 O 1 1 0.860 -2.590 1.276 0.00 0.00 0 +ATOM 182 H 1 1 1.030 -2.528 0.275 0.00 0.00 0 +ATOM 183 H 1 1 1.088 -3.479 1.299 0.00 0.00 0 +ATOM 184 O 1 1 -1.342 -1.490 2.246 0.00 0.00 0 +ATOM 185 H 1 1 -0.534 -1.834 1.854 0.00 0.00 0 +ATOM 186 H 1 1 -1.333 -0.708 1.661 0.00 0.00 0 +ATOM 187 O 1 1 0.800 -2.822 5.532 0.00 0.00 0 +ATOM 188 H 1 1 0.105 -2.113 5.275 0.00 0.00 0 +ATOM 189 H 1 1 1.631 -2.315 5.232 0.00 0.00 0 +ATOM 190 O 1 1 -0.959 -1.226 4.902 0.00 0.00 0 +ATOM 191 H 1 1 -0.934 -1.196 3.873 0.00 0.00 0 +ATOM 192 H 1 1 -1.226 -0.255 5.044 0.00 0.00 0 +ATOM 193 O 1 1 3.445 -6.887 1.483 0.00 0.00 0 +ATOM 194 H 1 1 4.294 -6.403 1.814 0.00 0.00 0 +ATOM 195 H 1 1 3.550 -7.829 1.671 0.00 0.00 0 +ATOM 196 O 1 1 5.621 -5.626 2.210 0.00 0.00 0 +ATOM 197 H 1 1 5.845 -5.395 3.167 0.00 0.00 0 +ATOM 198 H 1 1 5.470 -4.688 1.941 0.00 0.00 0 +ATOM 199 O 1 1 3.367 -6.343 5.323 0.00 0.00 0 +ATOM 200 H 1 1 2.532 -5.910 5.058 0.00 0.00 0 +ATOM 201 H 1 1 3.227 -7.289 5.003 0.00 0.00 0 +ATOM 202 O 1 1 5.777 -5.119 4.726 0.00 0.00 0 +ATOM 203 H 1 1 4.907 -5.484 4.830 0.00 0.00 0 +ATOM 204 H 1 1 5.580 -4.137 4.825 0.00 0.00 0 +ATOM 205 O 1 1 5.347 -2.934 1.313 0.00 0.00 0 +ATOM 206 H 1 1 6.062 -2.248 1.538 0.00 0.00 0 +ATOM 207 H 1 1 4.628 -2.500 1.806 0.00 0.00 0 +ATOM 208 O 1 1 3.092 -1.296 2.078 0.00 0.00 0 +ATOM 209 H 1 1 2.262 -1.733 1.811 0.00 0.00 0 +ATOM 210 H 1 1 2.982 -1.410 3.086 0.00 0.00 0 +ATOM 211 O 1 1 5.230 -2.562 5.081 0.00 0.00 0 +ATOM 212 H 1 1 5.341 -2.515 6.153 0.00 0.00 0 +ATOM 213 H 1 1 6.092 -2.095 4.851 0.00 0.00 0 +ATOM 214 O 1 1 2.897 -1.216 4.722 0.00 0.00 0 +ATOM 215 H 1 1 3.789 -1.534 4.868 0.00 0.00 0 +ATOM 216 H 1 1 2.945 -0.239 4.928 0.00 0.00 0 +ATOM 217 O 1 1 -5.538 1.148 1.281 0.00 0.00 0 +ATOM 218 H 1 1 -5.712 1.367 0.304 0.00 0.00 0 +ATOM 219 H 1 1 -6.278 1.593 1.687 0.00 0.00 0 +ATOM 220 O 1 1 -3.385 2.424 2.177 0.00 0.00 0 +ATOM 221 H 1 1 -4.125 1.862 1.823 0.00 0.00 0 +ATOM 222 H 1 1 -2.630 1.829 1.913 0.00 0.00 0 +ATOM 223 O 1 1 -5.635 1.133 5.379 0.00 0.00 0 +ATOM 224 H 1 1 -5.732 0.202 5.024 0.00 0.00 0 +ATOM 225 H 1 1 -6.504 1.516 5.213 0.00 0.00 0 +ATOM 226 O 1 1 -3.513 2.942 4.754 0.00 0.00 0 +ATOM 227 H 1 1 -3.514 2.834 3.726 0.00 0.00 0 +ATOM 228 H 1 1 -4.341 2.530 4.943 0.00 0.00 0 +ATOM 229 O 1 1 -3.438 5.136 1.765 0.00 0.00 0 +ATOM 230 H 1 1 -3.348 5.165 0.829 0.00 0.00 0 +ATOM 231 H 1 1 -3.468 4.159 1.852 0.00 0.00 0 +ATOM 232 O 1 1 -5.810 6.342 2.235 0.00 0.00 0 +ATOM 233 H 1 1 -4.895 6.039 2.035 0.00 0.00 0 +ATOM 234 H 1 1 -5.808 6.405 3.172 0.00 0.00 0 +ATOM 235 O 1 1 -3.159 5.453 5.632 0.00 0.00 0 +ATOM 236 H 1 1 -3.018 5.345 6.588 0.00 0.00 0 +ATOM 237 H 1 1 -3.319 4.516 5.418 0.00 0.00 0 +ATOM 238 O 1 1 -5.590 6.528 4.822 0.00 0.00 0 +ATOM 239 H 1 1 -5.165 7.436 4.829 0.00 0.00 0 +ATOM 240 H 1 1 -4.857 6.047 5.159 0.00 0.00 0 +ATOM 241 O 1 1 -1.157 0.855 1.137 0.00 0.00 0 +ATOM 242 H 1 1 -1.026 1.007 0.128 0.00 0.00 0 +ATOM 243 H 1 1 -0.356 1.459 1.541 0.00 0.00 0 +ATOM 244 O 1 1 0.854 2.366 1.961 0.00 0.00 0 +ATOM 245 H 1 1 0.853 2.559 2.892 0.00 0.00 0 +ATOM 246 H 1 1 1.739 1.863 1.869 0.00 0.00 0 +ATOM 247 O 1 1 -1.481 1.244 5.236 0.00 0.00 0 +ATOM 248 H 1 1 -2.267 1.795 5.035 0.00 0.00 0 +ATOM 249 H 1 1 -0.782 1.871 4.925 0.00 0.00 0 +ATOM 250 O 1 1 0.955 2.701 4.476 0.00 0.00 0 +ATOM 251 H 1 1 0.958 3.598 4.857 0.00 0.00 0 +ATOM 252 H 1 1 1.802 2.380 4.898 0.00 0.00 0 +ATOM 253 O 1 1 1.100 5.061 1.172 0.00 0.00 0 +ATOM 254 H 1 1 0.948 4.187 1.546 0.00 0.00 0 +ATOM 255 H 1 1 0.212 5.489 1.355 0.00 0.00 0 +ATOM 256 O 1 1 -1.193 6.530 2.144 0.00 0.00 0 +ATOM 257 H 1 1 -2.060 6.085 2.003 0.00 0.00 0 +ATOM 258 H 1 1 -1.153 6.739 3.096 0.00 0.00 0 +ATOM 259 O 1 1 1.160 5.047 5.442 0.00 0.00 0 +ATOM 260 H 1 1 1.324 4.916 6.375 0.00 0.00 0 +ATOM 261 H 1 1 2.020 5.499 5.184 0.00 0.00 0 +ATOM 262 O 1 1 -1.026 6.703 4.671 0.00 0.00 0 +ATOM 263 H 1 1 -1.771 6.123 5.011 0.00 0.00 0 +ATOM 264 H 1 1 -0.179 6.307 5.088 0.00 0.00 0 +ATOM 265 O 1 1 3.544 1.299 1.513 0.00 0.00 0 +ATOM 266 H 1 1 3.506 1.100 0.565 0.00 0.00 0 +ATOM 267 H 1 1 3.437 0.404 1.835 0.00 0.00 0 +ATOM 268 O 1 1 5.793 2.442 2.195 0.00 0.00 0 +ATOM 269 H 1 1 4.880 2.119 1.899 0.00 0.00 0 +ATOM 270 H 1 1 5.783 3.366 1.778 0.00 0.00 0 +ATOM 271 O 1 1 3.481 1.661 5.388 0.00 0.00 0 +ATOM 272 H 1 1 3.722 1.688 6.378 0.00 0.00 0 +ATOM 273 H 1 1 4.445 1.885 5.037 0.00 0.00 0 +ATOM 274 O 1 1 5.818 2.722 4.687 0.00 0.00 0 +ATOM 275 H 1 1 5.852 2.594 3.666 0.00 0.00 0 +ATOM 276 H 1 1 5.605 3.665 4.657 0.00 0.00 0 +ATOM 277 O 1 1 5.660 4.788 1.013 0.00 0.00 0 +ATOM 278 H 1 1 5.745 4.966 0.027 0.00 0.00 0 +ATOM 279 H 1 1 6.385 5.338 1.346 0.00 0.00 0 +ATOM 280 O 1 1 3.509 6.120 1.899 0.00 0.00 0 +ATOM 281 H 1 1 2.753 5.704 1.465 0.00 0.00 0 +ATOM 282 H 1 1 4.324 5.528 1.707 0.00 0.00 0 +ATOM 283 O 1 1 5.612 5.813 5.279 0.00 0.00 0 +ATOM 284 H 1 1 5.513 5.750 6.299 0.00 0.00 0 +ATOM 285 H 1 1 6.561 6.119 5.167 0.00 0.00 0 +ATOM 286 O 1 1 3.296 6.607 4.466 0.00 0.00 0 +ATOM 287 H 1 1 3.352 6.534 3.431 0.00 0.00 0 +ATOM 288 H 1 1 4.258 6.330 4.662 0.00 0.00 0 +END +TITLE Step: 670 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.383 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.254 -6.701 -5.577 0.00 0.00 0 +ATOM 2 H 1 1 -4.516 -6.154 -5.149 0.00 0.00 0 +ATOM 3 H 1 1 -5.974 -6.206 -5.165 0.00 0.00 0 +ATOM 4 O 1 1 -3.488 -5.050 -4.686 0.00 0.00 0 +ATOM 5 H 1 1 -3.522 -5.151 -3.739 0.00 0.00 0 +ATOM 6 H 1 1 -3.361 -4.114 -4.865 0.00 0.00 0 +ATOM 7 O 1 1 -5.114 -6.255 -1.354 0.00 0.00 0 +ATOM 8 H 1 1 -5.965 -5.926 -1.648 0.00 0.00 0 +ATOM 9 H 1 1 -5.267 -6.555 -0.455 0.00 0.00 0 +ATOM 10 O 1 1 -3.059 -4.910 -2.146 0.00 0.00 0 +ATOM 11 H 1 1 -3.906 -5.394 -1.846 0.00 0.00 0 +ATOM 12 H 1 1 -3.153 -4.042 -1.715 0.00 0.00 0 +ATOM 13 O 1 1 -3.600 -2.340 -5.309 0.00 0.00 0 +ATOM 14 H 1 1 -2.785 -1.861 -5.221 0.00 0.00 0 +ATOM 15 H 1 1 -3.565 -2.484 -6.259 0.00 0.00 0 +ATOM 16 O 1 1 -5.873 -1.110 -4.677 0.00 0.00 0 +ATOM 17 H 1 1 -5.120 -1.589 -4.939 0.00 0.00 0 +ATOM 18 H 1 1 -5.785 -1.129 -3.661 0.00 0.00 0 +ATOM 19 O 1 1 -3.641 -2.404 -1.342 0.00 0.00 0 +ATOM 20 H 1 1 -2.751 -2.075 -1.537 0.00 0.00 0 +ATOM 21 H 1 1 -3.640 -2.322 -0.351 0.00 0.00 0 +ATOM 22 O 1 1 -5.739 -0.938 -2.099 0.00 0.00 0 +ATOM 23 H 1 1 -4.982 -1.575 -1.981 0.00 0.00 0 +ATOM 24 H 1 1 -6.363 -1.618 -1.641 0.00 0.00 0 +ATOM 25 O 1 1 -1.353 -6.581 -5.517 0.00 0.00 0 +ATOM 26 H 1 1 -2.193 -6.172 -5.290 0.00 0.00 0 +ATOM 27 H 1 1 -1.328 -6.362 -6.475 0.00 0.00 0 +ATOM 28 O 1 1 1.006 -5.410 -4.694 0.00 0.00 0 +ATOM 29 H 1 1 0.154 -5.814 -4.831 0.00 0.00 0 +ATOM 30 H 1 1 0.966 -5.354 -3.723 0.00 0.00 0 +ATOM 31 O 1 1 -1.118 -6.739 -1.221 0.00 0.00 0 +ATOM 32 H 1 1 -1.804 -6.066 -1.559 0.00 0.00 0 +ATOM 33 H 1 1 -1.263 -6.667 -0.199 0.00 0.00 0 +ATOM 34 O 1 1 1.336 -5.306 -2.054 0.00 0.00 0 +ATOM 35 H 1 1 0.642 -5.894 -1.743 0.00 0.00 0 +ATOM 36 H 1 1 2.158 -5.893 -1.702 0.00 0.00 0 +ATOM 37 O 1 1 1.003 -2.519 -5.301 0.00 0.00 0 +ATOM 38 H 1 1 1.026 -3.462 -5.233 0.00 0.00 0 +ATOM 39 H 1 1 0.946 -2.473 -6.307 0.00 0.00 0 +ATOM 40 O 1 1 -1.343 -1.087 -4.546 0.00 0.00 0 +ATOM 41 H 1 1 -0.505 -1.516 -4.853 0.00 0.00 0 +ATOM 42 H 1 1 -1.261 -1.309 -3.657 0.00 0.00 0 +ATOM 43 O 1 1 1.306 -2.728 -1.293 0.00 0.00 0 +ATOM 44 H 1 1 1.300 -3.645 -1.773 0.00 0.00 0 +ATOM 45 H 1 1 2.103 -2.294 -1.711 0.00 0.00 0 +ATOM 46 O 1 1 -1.044 -1.589 -1.809 0.00 0.00 0 +ATOM 47 H 1 1 -0.201 -1.955 -1.513 0.00 0.00 0 +ATOM 48 H 1 1 -0.868 -0.686 -1.516 0.00 0.00 0 +ATOM 49 O 1 1 3.496 -6.153 -5.505 0.00 0.00 0 +ATOM 50 H 1 1 2.578 -5.807 -5.310 0.00 0.00 0 +ATOM 51 H 1 1 3.410 -6.230 -6.502 0.00 0.00 0 +ATOM 52 O 1 1 5.993 -5.333 -4.749 0.00 0.00 0 +ATOM 53 H 1 1 5.115 -5.653 -4.989 0.00 0.00 0 +ATOM 54 H 1 1 6.047 -4.625 -5.375 0.00 0.00 0 +ATOM 55 O 1 1 3.327 -6.649 -1.195 0.00 0.00 0 +ATOM 56 H 1 1 3.388 -7.566 -1.420 0.00 0.00 0 +ATOM 57 H 1 1 3.382 -6.679 -0.245 0.00 0.00 0 +ATOM 58 O 1 1 5.852 -5.449 -1.963 0.00 0.00 0 +ATOM 59 H 1 1 5.830 -5.473 -2.922 0.00 0.00 0 +ATOM 60 H 1 1 5.019 -5.871 -1.733 0.00 0.00 0 +ATOM 61 O 1 1 5.592 -2.307 -5.718 0.00 0.00 0 +ATOM 62 H 1 1 6.374 -1.787 -5.439 0.00 0.00 0 +ATOM 63 H 1 1 4.878 -1.925 -5.120 0.00 0.00 0 +ATOM 64 O 1 1 3.404 -1.222 -4.749 0.00 0.00 0 +ATOM 65 H 1 1 2.666 -1.835 -4.933 0.00 0.00 0 +ATOM 66 H 1 1 3.334 -1.330 -3.720 0.00 0.00 0 +ATOM 67 O 1 1 6.150 -2.769 -1.150 0.00 0.00 0 +ATOM 68 H 1 1 6.203 -3.661 -1.489 0.00 0.00 0 +ATOM 69 H 1 1 5.968 -3.035 -0.239 0.00 0.00 0 +ATOM 70 O 1 1 3.765 -1.708 -1.940 0.00 0.00 0 +ATOM 71 H 1 1 4.699 -1.986 -1.687 0.00 0.00 0 +ATOM 72 H 1 1 3.710 -0.768 -1.571 0.00 0.00 0 +ATOM 73 O 1 1 -5.779 1.554 -5.446 0.00 0.00 0 +ATOM 74 H 1 1 -5.868 0.557 -5.230 0.00 0.00 0 +ATOM 75 H 1 1 -5.707 1.412 -6.378 0.00 0.00 0 +ATOM 76 O 1 1 -3.617 2.766 -4.344 0.00 0.00 0 +ATOM 77 H 1 1 -4.422 2.592 -4.800 0.00 0.00 0 +ATOM 78 H 1 1 -2.967 2.119 -4.809 0.00 0.00 0 +ATOM 79 O 1 1 -5.970 1.530 -1.145 0.00 0.00 0 +ATOM 80 H 1 1 -5.856 0.691 -1.699 0.00 0.00 0 +ATOM 81 H 1 1 -6.890 1.829 -1.510 0.00 0.00 0 +ATOM 82 O 1 1 -3.025 2.987 -1.728 0.00 0.00 0 +ATOM 83 H 1 1 -3.305 2.845 -2.647 0.00 0.00 0 +ATOM 84 H 1 1 -3.844 2.503 -1.503 0.00 0.00 0 +ATOM 85 O 1 1 -3.135 5.272 -5.208 0.00 0.00 0 +ATOM 86 H 1 1 -3.302 4.435 -4.767 0.00 0.00 0 +ATOM 87 H 1 1 -4.086 5.660 -5.045 0.00 0.00 0 +ATOM 88 O 1 1 -5.578 6.339 -4.718 0.00 0.00 0 +ATOM 89 H 1 1 -5.440 7.232 -5.266 0.00 0.00 0 +ATOM 90 H 1 1 -5.623 6.590 -3.699 0.00 0.00 0 +ATOM 91 O 1 1 -3.008 5.481 -0.765 0.00 0.00 0 +ATOM 92 H 1 1 -2.958 4.609 -1.190 0.00 0.00 0 +ATOM 93 H 1 1 -2.117 5.792 -1.120 0.00 0.00 0 +ATOM 94 O 1 1 -5.311 6.800 -2.179 0.00 0.00 0 +ATOM 95 H 1 1 -5.043 7.702 -1.972 0.00 0.00 0 +ATOM 96 H 1 1 -4.656 6.307 -1.621 0.00 0.00 0 +ATOM 97 O 1 1 -1.576 1.380 -5.418 0.00 0.00 0 +ATOM 98 H 1 1 -1.540 0.405 -5.145 0.00 0.00 0 +ATOM 99 H 1 1 -1.621 1.307 -6.412 0.00 0.00 0 +ATOM 100 O 1 1 0.883 2.444 -4.951 0.00 0.00 0 +ATOM 101 H 1 1 -0.080 2.158 -5.112 0.00 0.00 0 +ATOM 102 H 1 1 0.926 3.438 -5.063 0.00 0.00 0 +ATOM 103 O 1 1 -0.896 1.096 -1.464 0.00 0.00 0 +ATOM 104 H 1 1 -1.559 1.817 -1.664 0.00 0.00 0 +ATOM 105 H 1 1 -0.028 1.609 -1.624 0.00 0.00 0 +ATOM 106 O 1 1 1.365 2.339 -2.024 0.00 0.00 0 +ATOM 107 H 1 1 1.118 2.448 -3.003 0.00 0.00 0 +ATOM 108 H 1 1 1.400 3.335 -1.857 0.00 0.00 0 +ATOM 109 O 1 1 1.288 5.092 -5.300 0.00 0.00 0 +ATOM 110 H 1 1 0.627 5.776 -5.108 0.00 0.00 0 +ATOM 111 H 1 1 2.027 5.659 -5.117 0.00 0.00 0 +ATOM 112 O 1 1 -0.867 6.677 -4.466 0.00 0.00 0 +ATOM 113 H 1 1 -0.983 7.549 -4.793 0.00 0.00 0 +ATOM 114 H 1 1 -1.616 6.195 -4.830 0.00 0.00 0 +ATOM 115 O 1 1 1.444 4.817 -1.388 0.00 0.00 0 +ATOM 116 H 1 1 0.603 5.408 -1.495 0.00 0.00 0 +ATOM 117 H 1 1 1.386 4.815 -0.348 0.00 0.00 0 +ATOM 118 O 1 1 -0.694 6.361 -1.748 0.00 0.00 0 +ATOM 119 H 1 1 -0.792 7.374 -1.570 0.00 0.00 0 +ATOM 120 H 1 1 -0.610 6.386 -2.795 0.00 0.00 0 +ATOM 121 O 1 1 3.597 1.493 -5.400 0.00 0.00 0 +ATOM 122 H 1 1 3.329 0.554 -5.364 0.00 0.00 0 +ATOM 123 H 1 1 2.723 1.721 -5.143 0.00 0.00 0 +ATOM 124 O 1 1 5.615 2.981 -4.648 0.00 0.00 0 +ATOM 125 H 1 1 6.402 2.463 -4.995 0.00 0.00 0 +ATOM 126 H 1 1 4.785 2.448 -4.952 0.00 0.00 0 +ATOM 127 O 1 1 3.487 1.029 -1.080 0.00 0.00 0 +ATOM 128 H 1 1 2.687 1.590 -1.284 0.00 0.00 0 +ATOM 129 H 1 1 4.179 1.667 -1.516 0.00 0.00 0 +ATOM 130 O 1 1 5.240 2.569 -2.106 0.00 0.00 0 +ATOM 131 H 1 1 5.333 2.677 -3.138 0.00 0.00 0 +ATOM 132 H 1 1 5.353 3.528 -1.959 0.00 0.00 0 +ATOM 133 O 1 1 5.576 5.529 -5.518 0.00 0.00 0 +ATOM 134 H 1 1 6.562 5.603 -5.296 0.00 0.00 0 +ATOM 135 H 1 1 5.522 4.586 -5.207 0.00 0.00 0 +ATOM 136 O 1 1 3.348 6.774 -4.919 0.00 0.00 0 +ATOM 137 H 1 1 3.543 7.696 -5.126 0.00 0.00 0 +ATOM 138 H 1 1 4.199 6.401 -5.193 0.00 0.00 0 +ATOM 139 O 1 1 5.851 5.195 -1.563 0.00 0.00 0 +ATOM 140 H 1 1 6.546 5.857 -1.838 0.00 0.00 0 +ATOM 141 H 1 1 4.994 5.590 -1.647 0.00 0.00 0 +ATOM 142 O 1 1 3.517 6.284 -1.971 0.00 0.00 0 +ATOM 143 H 1 1 2.689 5.776 -1.786 0.00 0.00 0 +ATOM 144 H 1 1 3.321 6.201 -2.915 0.00 0.00 0 +ATOM 145 O 1 1 -5.663 -6.969 1.040 0.00 0.00 0 +ATOM 146 H 1 1 -6.495 -6.543 1.423 0.00 0.00 0 +ATOM 147 H 1 1 -5.752 -7.908 1.458 0.00 0.00 0 +ATOM 148 O 1 1 -3.340 -4.973 1.747 0.00 0.00 0 +ATOM 149 H 1 1 -3.986 -5.571 1.325 0.00 0.00 0 +ATOM 150 H 1 1 -2.467 -5.465 1.631 0.00 0.00 0 +ATOM 151 O 1 1 -5.415 -6.383 5.210 0.00 0.00 0 +ATOM 152 H 1 1 -5.457 -6.543 6.145 0.00 0.00 0 +ATOM 153 H 1 1 -6.274 -5.903 4.963 0.00 0.00 0 +ATOM 154 O 1 1 -3.296 -4.793 4.309 0.00 0.00 0 +ATOM 155 H 1 1 -3.297 -4.994 3.359 0.00 0.00 0 +ATOM 156 H 1 1 -4.079 -5.329 4.644 0.00 0.00 0 +ATOM 157 O 1 1 -3.643 -2.395 1.175 0.00 0.00 0 +ATOM 158 H 1 1 -3.495 -3.371 1.288 0.00 0.00 0 +ATOM 159 H 1 1 -2.873 -2.118 1.717 0.00 0.00 0 +ATOM 160 O 1 1 -6.004 -1.522 1.945 0.00 0.00 0 +ATOM 161 H 1 1 -5.104 -1.907 1.651 0.00 0.00 0 +ATOM 162 H 1 1 -5.935 -0.605 1.545 0.00 0.00 0 +ATOM 163 O 1 1 -3.466 -2.523 5.463 0.00 0.00 0 +ATOM 164 H 1 1 -3.278 -3.336 4.919 0.00 0.00 0 +ATOM 165 H 1 1 -2.734 -2.020 5.143 0.00 0.00 0 +ATOM 166 O 1 1 -5.857 -1.571 4.598 0.00 0.00 0 +ATOM 167 H 1 1 -5.870 -1.633 3.615 0.00 0.00 0 +ATOM 168 H 1 1 -5.008 -1.930 4.854 0.00 0.00 0 +ATOM 169 O 1 1 -1.301 -6.668 1.352 0.00 0.00 0 +ATOM 170 H 1 1 -0.390 -6.270 1.537 0.00 0.00 0 +ATOM 171 H 1 1 -1.187 -7.602 1.633 0.00 0.00 0 +ATOM 172 O 1 1 1.121 -5.329 1.873 0.00 0.00 0 +ATOM 173 H 1 1 1.186 -5.349 2.852 0.00 0.00 0 +ATOM 174 H 1 1 1.877 -5.849 1.683 0.00 0.00 0 +ATOM 175 O 1 1 -1.220 -6.195 5.273 0.00 0.00 0 +ATOM 176 H 1 1 -2.043 -5.676 4.970 0.00 0.00 0 +ATOM 177 H 1 1 -1.391 -7.169 5.064 0.00 0.00 0 +ATOM 178 O 1 1 1.194 -5.161 4.663 0.00 0.00 0 +ATOM 179 H 1 1 0.348 -5.592 4.907 0.00 0.00 0 +ATOM 180 H 1 1 1.081 -4.214 4.970 0.00 0.00 0 +ATOM 181 O 1 1 0.864 -2.586 1.267 0.00 0.00 0 +ATOM 182 H 1 1 0.936 -2.529 0.324 0.00 0.00 0 +ATOM 183 H 1 1 1.066 -3.524 1.365 0.00 0.00 0 +ATOM 184 O 1 1 -1.352 -1.477 2.239 0.00 0.00 0 +ATOM 185 H 1 1 -0.484 -1.899 1.902 0.00 0.00 0 +ATOM 186 H 1 1 -1.295 -0.685 1.654 0.00 0.00 0 +ATOM 187 O 1 1 0.797 -2.830 5.541 0.00 0.00 0 +ATOM 188 H 1 1 0.134 -2.148 5.272 0.00 0.00 0 +ATOM 189 H 1 1 1.599 -2.263 5.248 0.00 0.00 0 +ATOM 190 O 1 1 -0.968 -1.250 4.892 0.00 0.00 0 +ATOM 191 H 1 1 -0.906 -1.199 3.909 0.00 0.00 0 +ATOM 192 H 1 1 -1.179 -0.310 5.025 0.00 0.00 0 +ATOM 193 O 1 1 3.450 -6.892 1.474 0.00 0.00 0 +ATOM 194 H 1 1 4.255 -6.428 1.792 0.00 0.00 0 +ATOM 195 H 1 1 3.476 -7.817 1.670 0.00 0.00 0 +ATOM 196 O 1 1 5.613 -5.624 2.216 0.00 0.00 0 +ATOM 197 H 1 1 5.877 -5.461 3.188 0.00 0.00 0 +ATOM 198 H 1 1 5.479 -4.696 1.949 0.00 0.00 0 +ATOM 199 O 1 1 3.368 -6.337 5.305 0.00 0.00 0 +ATOM 200 H 1 1 2.492 -5.830 5.133 0.00 0.00 0 +ATOM 201 H 1 1 3.202 -7.252 4.995 0.00 0.00 0 +ATOM 202 O 1 1 5.774 -5.135 4.729 0.00 0.00 0 +ATOM 203 H 1 1 4.875 -5.519 4.807 0.00 0.00 0 +ATOM 204 H 1 1 5.512 -4.163 4.834 0.00 0.00 0 +ATOM 205 O 1 1 5.330 -2.935 1.313 0.00 0.00 0 +ATOM 206 H 1 1 6.061 -2.249 1.489 0.00 0.00 0 +ATOM 207 H 1 1 4.604 -2.456 1.725 0.00 0.00 0 +ATOM 208 O 1 1 3.090 -1.304 2.070 0.00 0.00 0 +ATOM 209 H 1 1 2.283 -1.740 1.815 0.00 0.00 0 +ATOM 210 H 1 1 3.009 -1.412 3.051 0.00 0.00 0 +ATOM 211 O 1 1 5.224 -2.559 5.088 0.00 0.00 0 +ATOM 212 H 1 1 5.315 -2.529 6.061 0.00 0.00 0 +ATOM 213 H 1 1 6.127 -2.128 4.848 0.00 0.00 0 +ATOM 214 O 1 1 2.906 -1.203 4.710 0.00 0.00 0 +ATOM 215 H 1 1 3.811 -1.569 4.854 0.00 0.00 0 +ATOM 216 H 1 1 2.953 -0.253 4.934 0.00 0.00 0 +ATOM 217 O 1 1 -5.539 1.144 1.287 0.00 0.00 0 +ATOM 218 H 1 1 -5.762 1.289 0.291 0.00 0.00 0 +ATOM 219 H 1 1 -6.242 1.641 1.676 0.00 0.00 0 +ATOM 220 O 1 1 -3.381 2.437 2.187 0.00 0.00 0 +ATOM 221 H 1 1 -4.146 1.889 1.839 0.00 0.00 0 +ATOM 222 H 1 1 -2.653 1.850 1.876 0.00 0.00 0 +ATOM 223 O 1 1 -5.626 1.131 5.382 0.00 0.00 0 +ATOM 224 H 1 1 -5.770 0.263 4.995 0.00 0.00 0 +ATOM 225 H 1 1 -6.527 1.498 5.219 0.00 0.00 0 +ATOM 226 O 1 1 -3.513 2.952 4.751 0.00 0.00 0 +ATOM 227 H 1 1 -3.507 2.807 3.763 0.00 0.00 0 +ATOM 228 H 1 1 -4.430 2.492 4.928 0.00 0.00 0 +ATOM 229 O 1 1 -3.423 5.139 1.768 0.00 0.00 0 +ATOM 230 H 1 1 -3.324 5.161 0.779 0.00 0.00 0 +ATOM 231 H 1 1 -3.524 4.185 1.912 0.00 0.00 0 +ATOM 232 O 1 1 -5.820 6.336 2.235 0.00 0.00 0 +ATOM 233 H 1 1 -4.925 5.999 2.017 0.00 0.00 0 +ATOM 234 H 1 1 -5.767 6.413 3.191 0.00 0.00 0 +ATOM 235 O 1 1 -3.161 5.458 5.617 0.00 0.00 0 +ATOM 236 H 1 1 -3.035 5.369 6.618 0.00 0.00 0 +ATOM 237 H 1 1 -3.292 4.484 5.448 0.00 0.00 0 +ATOM 238 O 1 1 -5.581 6.529 4.811 0.00 0.00 0 +ATOM 239 H 1 1 -5.213 7.486 4.874 0.00 0.00 0 +ATOM 240 H 1 1 -4.878 6.041 5.232 0.00 0.00 0 +ATOM 241 O 1 1 -1.155 0.862 1.152 0.00 0.00 0 +ATOM 242 H 1 1 -1.068 0.945 0.161 0.00 0.00 0 +ATOM 243 H 1 1 -0.456 1.428 1.469 0.00 0.00 0 +ATOM 244 O 1 1 0.854 2.357 1.940 0.00 0.00 0 +ATOM 245 H 1 1 0.803 2.574 2.975 0.00 0.00 0 +ATOM 246 H 1 1 1.718 1.825 1.853 0.00 0.00 0 +ATOM 247 O 1 1 -1.471 1.246 5.228 0.00 0.00 0 +ATOM 248 H 1 1 -2.283 1.818 5.127 0.00 0.00 0 +ATOM 249 H 1 1 -0.760 1.861 4.993 0.00 0.00 0 +ATOM 250 O 1 1 0.952 2.685 4.487 0.00 0.00 0 +ATOM 251 H 1 1 0.897 3.620 4.837 0.00 0.00 0 +ATOM 252 H 1 1 1.798 2.400 4.903 0.00 0.00 0 +ATOM 253 O 1 1 1.106 5.069 1.179 0.00 0.00 0 +ATOM 254 H 1 1 0.966 4.175 1.546 0.00 0.00 0 +ATOM 255 H 1 1 0.231 5.437 1.366 0.00 0.00 0 +ATOM 256 O 1 1 -1.203 6.533 2.146 0.00 0.00 0 +ATOM 257 H 1 1 -2.075 6.079 2.079 0.00 0.00 0 +ATOM 258 H 1 1 -1.148 6.791 3.185 0.00 0.00 0 +ATOM 259 O 1 1 1.161 5.044 5.409 0.00 0.00 0 +ATOM 260 H 1 1 1.360 4.929 6.388 0.00 0.00 0 +ATOM 261 H 1 1 2.007 5.491 5.199 0.00 0.00 0 +ATOM 262 O 1 1 -1.033 6.707 4.656 0.00 0.00 0 +ATOM 263 H 1 1 -1.867 6.201 5.026 0.00 0.00 0 +ATOM 264 H 1 1 -0.213 6.229 5.062 0.00 0.00 0 +ATOM 265 O 1 1 3.545 1.300 1.510 0.00 0.00 0 +ATOM 266 H 1 1 3.489 1.057 0.522 0.00 0.00 0 +ATOM 267 H 1 1 3.460 0.361 1.846 0.00 0.00 0 +ATOM 268 O 1 1 5.796 2.437 2.204 0.00 0.00 0 +ATOM 269 H 1 1 4.874 2.071 1.970 0.00 0.00 0 +ATOM 270 H 1 1 5.807 3.348 1.775 0.00 0.00 0 +ATOM 271 O 1 1 3.476 1.677 5.384 0.00 0.00 0 +ATOM 272 H 1 1 3.717 1.694 6.340 0.00 0.00 0 +ATOM 273 H 1 1 4.394 1.935 5.031 0.00 0.00 0 +ATOM 274 O 1 1 5.806 2.707 4.663 0.00 0.00 0 +ATOM 275 H 1 1 5.891 2.607 3.675 0.00 0.00 0 +ATOM 276 H 1 1 5.609 3.656 4.667 0.00 0.00 0 +ATOM 277 O 1 1 5.662 4.797 0.998 0.00 0.00 0 +ATOM 278 H 1 1 5.773 5.007 0.012 0.00 0.00 0 +ATOM 279 H 1 1 6.421 5.368 1.280 0.00 0.00 0 +ATOM 280 O 1 1 3.523 6.117 1.902 0.00 0.00 0 +ATOM 281 H 1 1 2.758 5.663 1.431 0.00 0.00 0 +ATOM 282 H 1 1 4.282 5.507 1.670 0.00 0.00 0 +ATOM 283 O 1 1 5.601 5.805 5.286 0.00 0.00 0 +ATOM 284 H 1 1 5.527 5.729 6.254 0.00 0.00 0 +ATOM 285 H 1 1 6.505 6.163 5.167 0.00 0.00 0 +ATOM 286 O 1 1 3.295 6.603 4.470 0.00 0.00 0 +ATOM 287 H 1 1 3.312 6.540 3.540 0.00 0.00 0 +ATOM 288 H 1 1 4.184 6.316 4.695 0.00 0.00 0 +END +TITLE Step: 680 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.370 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.258 -6.704 -5.574 0.00 0.00 0 +ATOM 2 H 1 1 -4.531 -6.120 -5.161 0.00 0.00 0 +ATOM 3 H 1 1 -5.988 -6.227 -5.186 0.00 0.00 0 +ATOM 4 O 1 1 -3.498 -5.048 -4.675 0.00 0.00 0 +ATOM 5 H 1 1 -3.547 -5.072 -3.694 0.00 0.00 0 +ATOM 6 H 1 1 -3.360 -4.108 -4.921 0.00 0.00 0 +ATOM 7 O 1 1 -5.118 -6.265 -1.341 0.00 0.00 0 +ATOM 8 H 1 1 -6.025 -5.921 -1.631 0.00 0.00 0 +ATOM 9 H 1 1 -5.291 -6.573 -0.423 0.00 0.00 0 +ATOM 10 O 1 1 -3.073 -4.918 -2.130 0.00 0.00 0 +ATOM 11 H 1 1 -3.858 -5.393 -1.868 0.00 0.00 0 +ATOM 12 H 1 1 -3.173 -4.015 -1.727 0.00 0.00 0 +ATOM 13 O 1 1 -3.602 -2.344 -5.321 0.00 0.00 0 +ATOM 14 H 1 1 -2.720 -1.898 -5.187 0.00 0.00 0 +ATOM 15 H 1 1 -3.610 -2.533 -6.290 0.00 0.00 0 +ATOM 16 O 1 1 -5.884 -1.100 -4.671 0.00 0.00 0 +ATOM 17 H 1 1 -5.039 -1.609 -4.950 0.00 0.00 0 +ATOM 18 H 1 1 -5.760 -1.119 -3.673 0.00 0.00 0 +ATOM 19 O 1 1 -3.646 -2.412 -1.342 0.00 0.00 0 +ATOM 20 H 1 1 -2.748 -2.071 -1.542 0.00 0.00 0 +ATOM 21 H 1 1 -3.646 -2.337 -0.348 0.00 0.00 0 +ATOM 22 O 1 1 -5.751 -0.939 -2.083 0.00 0.00 0 +ATOM 23 H 1 1 -5.011 -1.528 -1.945 0.00 0.00 0 +ATOM 24 H 1 1 -6.390 -1.577 -1.638 0.00 0.00 0 +ATOM 25 O 1 1 -1.346 -6.576 -5.523 0.00 0.00 0 +ATOM 26 H 1 1 -2.200 -6.208 -5.297 0.00 0.00 0 +ATOM 27 H 1 1 -1.297 -6.326 -6.470 0.00 0.00 0 +ATOM 28 O 1 1 1.019 -5.404 -4.689 0.00 0.00 0 +ATOM 29 H 1 1 0.109 -5.830 -4.833 0.00 0.00 0 +ATOM 30 H 1 1 1.023 -5.322 -3.654 0.00 0.00 0 +ATOM 31 O 1 1 -1.113 -6.731 -1.244 0.00 0.00 0 +ATOM 32 H 1 1 -1.787 -6.107 -1.535 0.00 0.00 0 +ATOM 33 H 1 1 -1.223 -6.668 -0.298 0.00 0.00 0 +ATOM 34 O 1 1 1.343 -5.304 -2.056 0.00 0.00 0 +ATOM 35 H 1 1 0.679 -5.887 -1.734 0.00 0.00 0 +ATOM 36 H 1 1 2.145 -5.855 -1.719 0.00 0.00 0 +ATOM 37 O 1 1 1.012 -2.524 -5.291 0.00 0.00 0 +ATOM 38 H 1 1 0.988 -3.491 -5.217 0.00 0.00 0 +ATOM 39 H 1 1 0.874 -2.522 -6.292 0.00 0.00 0 +ATOM 40 O 1 1 -1.357 -1.086 -4.539 0.00 0.00 0 +ATOM 41 H 1 1 -0.485 -1.517 -4.850 0.00 0.00 0 +ATOM 42 H 1 1 -1.326 -1.277 -3.559 0.00 0.00 0 +ATOM 43 O 1 1 1.321 -2.741 -1.290 0.00 0.00 0 +ATOM 44 H 1 1 1.288 -3.591 -1.761 0.00 0.00 0 +ATOM 45 H 1 1 2.079 -2.302 -1.691 0.00 0.00 0 +ATOM 46 O 1 1 -1.046 -1.588 -1.809 0.00 0.00 0 +ATOM 47 H 1 1 -0.189 -1.967 -1.560 0.00 0.00 0 +ATOM 48 H 1 1 -0.860 -0.679 -1.497 0.00 0.00 0 +ATOM 49 O 1 1 3.503 -6.154 -5.510 0.00 0.00 0 +ATOM 50 H 1 1 2.561 -5.869 -5.320 0.00 0.00 0 +ATOM 51 H 1 1 3.423 -6.217 -6.451 0.00 0.00 0 +ATOM 52 O 1 1 6.009 -5.328 -4.732 0.00 0.00 0 +ATOM 53 H 1 1 5.153 -5.626 -4.993 0.00 0.00 0 +ATOM 54 H 1 1 6.013 -4.623 -5.339 0.00 0.00 0 +ATOM 55 O 1 1 3.326 -6.639 -1.199 0.00 0.00 0 +ATOM 56 H 1 1 3.353 -7.635 -1.489 0.00 0.00 0 +ATOM 57 H 1 1 3.355 -6.742 -0.221 0.00 0.00 0 +ATOM 58 O 1 1 5.872 -5.456 -1.966 0.00 0.00 0 +ATOM 59 H 1 1 5.812 -5.460 -2.947 0.00 0.00 0 +ATOM 60 H 1 1 5.064 -5.909 -1.738 0.00 0.00 0 +ATOM 61 O 1 1 5.601 -2.304 -5.714 0.00 0.00 0 +ATOM 62 H 1 1 6.392 -1.740 -5.407 0.00 0.00 0 +ATOM 63 H 1 1 4.869 -1.872 -5.107 0.00 0.00 0 +ATOM 64 O 1 1 3.390 -1.225 -4.739 0.00 0.00 0 +ATOM 65 H 1 1 2.654 -1.759 -4.968 0.00 0.00 0 +ATOM 66 H 1 1 3.437 -1.319 -3.734 0.00 0.00 0 +ATOM 67 O 1 1 6.158 -2.775 -1.146 0.00 0.00 0 +ATOM 68 H 1 1 6.245 -3.737 -1.486 0.00 0.00 0 +ATOM 69 H 1 1 5.939 -3.012 -0.128 0.00 0.00 0 +ATOM 70 O 1 1 3.746 -1.687 -1.956 0.00 0.00 0 +ATOM 71 H 1 1 4.714 -1.986 -1.663 0.00 0.00 0 +ATOM 72 H 1 1 3.726 -0.760 -1.595 0.00 0.00 0 +ATOM 73 O 1 1 -5.782 1.556 -5.435 0.00 0.00 0 +ATOM 74 H 1 1 -5.825 0.568 -5.211 0.00 0.00 0 +ATOM 75 H 1 1 -5.700 1.455 -6.400 0.00 0.00 0 +ATOM 76 O 1 1 -3.593 2.771 -4.344 0.00 0.00 0 +ATOM 77 H 1 1 -4.421 2.584 -4.874 0.00 0.00 0 +ATOM 78 H 1 1 -2.937 2.159 -4.721 0.00 0.00 0 +ATOM 79 O 1 1 -5.965 1.525 -1.135 0.00 0.00 0 +ATOM 80 H 1 1 -5.869 0.756 -1.730 0.00 0.00 0 +ATOM 81 H 1 1 -6.849 1.798 -1.525 0.00 0.00 0 +ATOM 82 O 1 1 -3.032 2.989 -1.721 0.00 0.00 0 +ATOM 83 H 1 1 -3.345 2.894 -2.697 0.00 0.00 0 +ATOM 84 H 1 1 -3.833 2.532 -1.484 0.00 0.00 0 +ATOM 85 O 1 1 -3.143 5.271 -5.204 0.00 0.00 0 +ATOM 86 H 1 1 -3.313 4.425 -4.743 0.00 0.00 0 +ATOM 87 H 1 1 -4.079 5.665 -4.996 0.00 0.00 0 +ATOM 88 O 1 1 -5.590 6.329 -4.729 0.00 0.00 0 +ATOM 89 H 1 1 -5.462 7.203 -5.216 0.00 0.00 0 +ATOM 90 H 1 1 -5.566 6.548 -3.710 0.00 0.00 0 +ATOM 91 O 1 1 -3.005 5.479 -0.767 0.00 0.00 0 +ATOM 92 H 1 1 -2.968 4.617 -1.211 0.00 0.00 0 +ATOM 93 H 1 1 -2.157 5.797 -1.077 0.00 0.00 0 +ATOM 94 O 1 1 -5.325 6.784 -2.165 0.00 0.00 0 +ATOM 95 H 1 1 -4.988 7.660 -1.948 0.00 0.00 0 +ATOM 96 H 1 1 -4.692 6.346 -1.643 0.00 0.00 0 +ATOM 97 O 1 1 -1.575 1.380 -5.403 0.00 0.00 0 +ATOM 98 H 1 1 -1.512 0.454 -5.119 0.00 0.00 0 +ATOM 99 H 1 1 -1.586 1.281 -6.349 0.00 0.00 0 +ATOM 100 O 1 1 0.870 2.453 -4.948 0.00 0.00 0 +ATOM 101 H 1 1 -0.066 2.154 -5.088 0.00 0.00 0 +ATOM 102 H 1 1 0.954 3.393 -5.082 0.00 0.00 0 +ATOM 103 O 1 1 -0.912 1.111 -1.465 0.00 0.00 0 +ATOM 104 H 1 1 -1.575 1.755 -1.666 0.00 0.00 0 +ATOM 105 H 1 1 -0.072 1.616 -1.595 0.00 0.00 0 +ATOM 106 O 1 1 1.365 2.331 -2.031 0.00 0.00 0 +ATOM 107 H 1 1 1.130 2.472 -2.976 0.00 0.00 0 +ATOM 108 H 1 1 1.421 3.321 -1.845 0.00 0.00 0 +ATOM 109 O 1 1 1.290 5.096 -5.303 0.00 0.00 0 +ATOM 110 H 1 1 0.575 5.830 -5.091 0.00 0.00 0 +ATOM 111 H 1 1 2.062 5.614 -5.076 0.00 0.00 0 +ATOM 112 O 1 1 -0.869 6.671 -4.464 0.00 0.00 0 +ATOM 113 H 1 1 -1.053 7.608 -4.801 0.00 0.00 0 +ATOM 114 H 1 1 -1.679 6.229 -4.865 0.00 0.00 0 +ATOM 115 O 1 1 1.447 4.819 -1.398 0.00 0.00 0 +ATOM 116 H 1 1 0.599 5.344 -1.506 0.00 0.00 0 +ATOM 117 H 1 1 1.397 4.809 -0.356 0.00 0.00 0 +ATOM 118 O 1 1 -0.678 6.382 -1.766 0.00 0.00 0 +ATOM 119 H 1 1 -0.781 7.323 -1.582 0.00 0.00 0 +ATOM 120 H 1 1 -0.625 6.357 -2.769 0.00 0.00 0 +ATOM 121 O 1 1 3.601 1.485 -5.396 0.00 0.00 0 +ATOM 122 H 1 1 3.387 0.559 -5.312 0.00 0.00 0 +ATOM 123 H 1 1 2.715 1.749 -5.146 0.00 0.00 0 +ATOM 124 O 1 1 5.609 2.982 -4.641 0.00 0.00 0 +ATOM 125 H 1 1 6.372 2.447 -4.987 0.00 0.00 0 +ATOM 126 H 1 1 4.788 2.475 -4.953 0.00 0.00 0 +ATOM 127 O 1 1 3.486 1.042 -1.074 0.00 0.00 0 +ATOM 128 H 1 1 2.672 1.539 -1.321 0.00 0.00 0 +ATOM 129 H 1 1 4.094 1.641 -1.509 0.00 0.00 0 +ATOM 130 O 1 1 5.252 2.541 -2.118 0.00 0.00 0 +ATOM 131 H 1 1 5.368 2.637 -3.104 0.00 0.00 0 +ATOM 132 H 1 1 5.344 3.500 -1.948 0.00 0.00 0 +ATOM 133 O 1 1 5.584 5.524 -5.508 0.00 0.00 0 +ATOM 134 H 1 1 6.574 5.660 -5.212 0.00 0.00 0 +ATOM 135 H 1 1 5.482 4.561 -5.233 0.00 0.00 0 +ATOM 136 O 1 1 3.360 6.780 -4.895 0.00 0.00 0 +ATOM 137 H 1 1 3.572 7.669 -5.166 0.00 0.00 0 +ATOM 138 H 1 1 4.258 6.418 -5.221 0.00 0.00 0 +ATOM 139 O 1 1 5.851 5.178 -1.552 0.00 0.00 0 +ATOM 140 H 1 1 6.522 5.870 -1.759 0.00 0.00 0 +ATOM 141 H 1 1 4.929 5.602 -1.656 0.00 0.00 0 +ATOM 142 O 1 1 3.517 6.278 -1.977 0.00 0.00 0 +ATOM 143 H 1 1 2.720 5.787 -1.744 0.00 0.00 0 +ATOM 144 H 1 1 3.329 6.190 -2.922 0.00 0.00 0 +ATOM 145 O 1 1 -5.651 -6.962 1.045 0.00 0.00 0 +ATOM 146 H 1 1 -6.460 -6.524 1.378 0.00 0.00 0 +ATOM 147 H 1 1 -5.784 -7.857 1.484 0.00 0.00 0 +ATOM 148 O 1 1 -3.343 -4.969 1.737 0.00 0.00 0 +ATOM 149 H 1 1 -3.995 -5.521 1.367 0.00 0.00 0 +ATOM 150 H 1 1 -2.490 -5.537 1.639 0.00 0.00 0 +ATOM 151 O 1 1 -5.394 -6.385 5.206 0.00 0.00 0 +ATOM 152 H 1 1 -5.402 -6.597 6.227 0.00 0.00 0 +ATOM 153 H 1 1 -6.246 -5.911 4.988 0.00 0.00 0 +ATOM 154 O 1 1 -3.277 -4.803 4.311 0.00 0.00 0 +ATOM 155 H 1 1 -3.304 -4.980 3.309 0.00 0.00 0 +ATOM 156 H 1 1 -4.100 -5.298 4.638 0.00 0.00 0 +ATOM 157 O 1 1 -3.638 -2.372 1.164 0.00 0.00 0 +ATOM 158 H 1 1 -3.461 -3.342 1.294 0.00 0.00 0 +ATOM 159 H 1 1 -2.905 -2.030 1.782 0.00 0.00 0 +ATOM 160 O 1 1 -6.001 -1.517 1.938 0.00 0.00 0 +ATOM 161 H 1 1 -5.128 -1.947 1.530 0.00 0.00 0 +ATOM 162 H 1 1 -5.914 -0.608 1.496 0.00 0.00 0 +ATOM 163 O 1 1 -3.467 -2.509 5.454 0.00 0.00 0 +ATOM 164 H 1 1 -3.276 -3.293 4.936 0.00 0.00 0 +ATOM 165 H 1 1 -2.650 -2.002 5.213 0.00 0.00 0 +ATOM 166 O 1 1 -5.860 -1.566 4.608 0.00 0.00 0 +ATOM 167 H 1 1 -5.824 -1.638 3.609 0.00 0.00 0 +ATOM 168 H 1 1 -5.043 -1.922 4.921 0.00 0.00 0 +ATOM 169 O 1 1 -1.288 -6.655 1.334 0.00 0.00 0 +ATOM 170 H 1 1 -0.413 -6.256 1.508 0.00 0.00 0 +ATOM 171 H 1 1 -1.181 -7.607 1.641 0.00 0.00 0 +ATOM 172 O 1 1 1.130 -5.325 1.853 0.00 0.00 0 +ATOM 173 H 1 1 1.128 -5.374 2.831 0.00 0.00 0 +ATOM 174 H 1 1 1.915 -5.864 1.723 0.00 0.00 0 +ATOM 175 O 1 1 -1.218 -6.198 5.269 0.00 0.00 0 +ATOM 176 H 1 1 -2.051 -5.717 4.993 0.00 0.00 0 +ATOM 177 H 1 1 -1.371 -7.122 5.147 0.00 0.00 0 +ATOM 178 O 1 1 1.195 -5.161 4.644 0.00 0.00 0 +ATOM 179 H 1 1 0.304 -5.557 4.915 0.00 0.00 0 +ATOM 180 H 1 1 1.077 -4.215 4.991 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.577 1.264 0.00 0.00 0 +ATOM 182 H 1 1 0.871 -2.543 0.275 0.00 0.00 0 +ATOM 183 H 1 1 1.046 -3.615 1.437 0.00 0.00 0 +ATOM 184 O 1 1 -1.358 -1.471 2.232 0.00 0.00 0 +ATOM 185 H 1 1 -0.480 -1.959 1.970 0.00 0.00 0 +ATOM 186 H 1 1 -1.276 -0.626 1.687 0.00 0.00 0 +ATOM 187 O 1 1 0.804 -2.838 5.547 0.00 0.00 0 +ATOM 188 H 1 1 0.085 -2.190 5.264 0.00 0.00 0 +ATOM 189 H 1 1 1.520 -2.255 5.269 0.00 0.00 0 +ATOM 190 O 1 1 -0.977 -1.273 4.879 0.00 0.00 0 +ATOM 191 H 1 1 -0.915 -1.226 3.947 0.00 0.00 0 +ATOM 192 H 1 1 -1.156 -0.318 5.020 0.00 0.00 0 +ATOM 193 O 1 1 3.450 -6.892 1.462 0.00 0.00 0 +ATOM 194 H 1 1 4.256 -6.484 1.797 0.00 0.00 0 +ATOM 195 H 1 1 3.443 -7.868 1.710 0.00 0.00 0 +ATOM 196 O 1 1 5.611 -5.619 2.224 0.00 0.00 0 +ATOM 197 H 1 1 5.882 -5.535 3.171 0.00 0.00 0 +ATOM 198 H 1 1 5.484 -4.695 1.948 0.00 0.00 0 +ATOM 199 O 1 1 3.371 -6.330 5.288 0.00 0.00 0 +ATOM 200 H 1 1 2.471 -5.790 5.179 0.00 0.00 0 +ATOM 201 H 1 1 3.165 -7.206 4.977 0.00 0.00 0 +ATOM 202 O 1 1 5.771 -5.148 4.731 0.00 0.00 0 +ATOM 203 H 1 1 4.827 -5.572 4.820 0.00 0.00 0 +ATOM 204 H 1 1 5.452 -4.228 4.854 0.00 0.00 0 +ATOM 205 O 1 1 5.317 -2.935 1.315 0.00 0.00 0 +ATOM 206 H 1 1 6.022 -2.302 1.451 0.00 0.00 0 +ATOM 207 H 1 1 4.560 -2.396 1.616 0.00 0.00 0 +ATOM 208 O 1 1 3.090 -1.313 2.064 0.00 0.00 0 +ATOM 209 H 1 1 2.244 -1.762 1.778 0.00 0.00 0 +ATOM 210 H 1 1 3.025 -1.394 3.009 0.00 0.00 0 +ATOM 211 O 1 1 5.223 -2.554 5.089 0.00 0.00 0 +ATOM 212 H 1 1 5.301 -2.531 6.027 0.00 0.00 0 +ATOM 213 H 1 1 6.111 -2.200 4.882 0.00 0.00 0 +ATOM 214 O 1 1 2.911 -1.191 4.697 0.00 0.00 0 +ATOM 215 H 1 1 3.836 -1.601 4.851 0.00 0.00 0 +ATOM 216 H 1 1 2.979 -0.278 4.938 0.00 0.00 0 +ATOM 217 O 1 1 -5.537 1.138 1.294 0.00 0.00 0 +ATOM 218 H 1 1 -5.798 1.224 0.291 0.00 0.00 0 +ATOM 219 H 1 1 -6.269 1.726 1.684 0.00 0.00 0 +ATOM 220 O 1 1 -3.376 2.445 2.195 0.00 0.00 0 +ATOM 221 H 1 1 -4.155 1.928 1.850 0.00 0.00 0 +ATOM 222 H 1 1 -2.682 1.893 1.845 0.00 0.00 0 +ATOM 223 O 1 1 -5.622 1.131 5.385 0.00 0.00 0 +ATOM 224 H 1 1 -5.793 0.282 4.963 0.00 0.00 0 +ATOM 225 H 1 1 -6.530 1.501 5.217 0.00 0.00 0 +ATOM 226 O 1 1 -3.521 2.959 4.749 0.00 0.00 0 +ATOM 227 H 1 1 -3.493 2.796 3.805 0.00 0.00 0 +ATOM 228 H 1 1 -4.421 2.483 4.905 0.00 0.00 0 +ATOM 229 O 1 1 -3.412 5.143 1.774 0.00 0.00 0 +ATOM 230 H 1 1 -3.289 5.172 0.728 0.00 0.00 0 +ATOM 231 H 1 1 -3.552 4.196 1.972 0.00 0.00 0 +ATOM 232 O 1 1 -5.830 6.329 2.230 0.00 0.00 0 +ATOM 233 H 1 1 -4.948 5.936 2.020 0.00 0.00 0 +ATOM 234 H 1 1 -5.737 6.405 3.281 0.00 0.00 0 +ATOM 235 O 1 1 -3.161 5.461 5.607 0.00 0.00 0 +ATOM 236 H 1 1 -3.064 5.398 6.625 0.00 0.00 0 +ATOM 237 H 1 1 -3.263 4.472 5.434 0.00 0.00 0 +ATOM 238 O 1 1 -5.569 6.537 4.802 0.00 0.00 0 +ATOM 239 H 1 1 -5.310 7.456 4.912 0.00 0.00 0 +ATOM 240 H 1 1 -4.840 6.012 5.314 0.00 0.00 0 +ATOM 241 O 1 1 -1.159 0.865 1.164 0.00 0.00 0 +ATOM 242 H 1 1 -1.100 0.885 0.206 0.00 0.00 0 +ATOM 243 H 1 1 -0.484 1.461 1.397 0.00 0.00 0 +ATOM 244 O 1 1 0.857 2.347 1.922 0.00 0.00 0 +ATOM 245 H 1 1 0.785 2.539 2.999 0.00 0.00 0 +ATOM 246 H 1 1 1.637 1.853 1.856 0.00 0.00 0 +ATOM 247 O 1 1 -1.466 1.254 5.222 0.00 0.00 0 +ATOM 248 H 1 1 -2.271 1.846 5.199 0.00 0.00 0 +ATOM 249 H 1 1 -0.728 1.845 5.046 0.00 0.00 0 +ATOM 250 O 1 1 0.946 2.667 4.498 0.00 0.00 0 +ATOM 251 H 1 1 0.860 3.648 4.808 0.00 0.00 0 +ATOM 252 H 1 1 1.784 2.415 4.897 0.00 0.00 0 +ATOM 253 O 1 1 1.108 5.072 1.186 0.00 0.00 0 +ATOM 254 H 1 1 0.985 4.164 1.554 0.00 0.00 0 +ATOM 255 H 1 1 0.243 5.422 1.406 0.00 0.00 0 +ATOM 256 O 1 1 -1.214 6.537 2.154 0.00 0.00 0 +ATOM 257 H 1 1 -2.087 6.066 2.170 0.00 0.00 0 +ATOM 258 H 1 1 -1.145 6.768 3.202 0.00 0.00 0 +ATOM 259 O 1 1 1.165 5.041 5.382 0.00 0.00 0 +ATOM 260 H 1 1 1.362 4.952 6.374 0.00 0.00 0 +ATOM 261 H 1 1 1.980 5.504 5.188 0.00 0.00 0 +ATOM 262 O 1 1 -1.040 6.709 4.647 0.00 0.00 0 +ATOM 263 H 1 1 -1.883 6.290 5.020 0.00 0.00 0 +ATOM 264 H 1 1 -0.338 6.170 4.982 0.00 0.00 0 +ATOM 265 O 1 1 3.546 1.296 1.505 0.00 0.00 0 +ATOM 266 H 1 1 3.500 1.048 0.513 0.00 0.00 0 +ATOM 267 H 1 1 3.485 0.343 1.834 0.00 0.00 0 +ATOM 268 O 1 1 5.800 2.438 2.211 0.00 0.00 0 +ATOM 269 H 1 1 4.902 2.037 2.022 0.00 0.00 0 +ATOM 270 H 1 1 5.790 3.295 1.753 0.00 0.00 0 +ATOM 271 O 1 1 3.472 1.693 5.381 0.00 0.00 0 +ATOM 272 H 1 1 3.692 1.697 6.303 0.00 0.00 0 +ATOM 273 H 1 1 4.282 1.989 5.045 0.00 0.00 0 +ATOM 274 O 1 1 5.795 2.694 4.643 0.00 0.00 0 +ATOM 275 H 1 1 5.930 2.607 3.659 0.00 0.00 0 +ATOM 276 H 1 1 5.628 3.641 4.684 0.00 0.00 0 +ATOM 277 O 1 1 5.664 4.810 0.982 0.00 0.00 0 +ATOM 278 H 1 1 5.782 5.000 0.021 0.00 0.00 0 +ATOM 279 H 1 1 6.423 5.378 1.234 0.00 0.00 0 +ATOM 280 O 1 1 3.536 6.113 1.903 0.00 0.00 0 +ATOM 281 H 1 1 2.795 5.650 1.445 0.00 0.00 0 +ATOM 282 H 1 1 4.219 5.510 1.614 0.00 0.00 0 +ATOM 283 O 1 1 5.585 5.793 5.290 0.00 0.00 0 +ATOM 284 H 1 1 5.558 5.716 6.231 0.00 0.00 0 +ATOM 285 H 1 1 6.479 6.209 5.159 0.00 0.00 0 +ATOM 286 O 1 1 3.287 6.602 4.480 0.00 0.00 0 +ATOM 287 H 1 1 3.285 6.519 3.534 0.00 0.00 0 +ATOM 288 H 1 1 4.176 6.286 4.738 0.00 0.00 0 +END +TITLE Step: 690 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.357 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.259 -6.710 -5.573 0.00 0.00 0 +ATOM 2 H 1 1 -4.568 -6.095 -5.205 0.00 0.00 0 +ATOM 3 H 1 1 -6.054 -6.223 -5.190 0.00 0.00 0 +ATOM 4 O 1 1 -3.508 -5.049 -4.668 0.00 0.00 0 +ATOM 5 H 1 1 -3.516 -4.945 -3.643 0.00 0.00 0 +ATOM 6 H 1 1 -3.382 -4.100 -4.926 0.00 0.00 0 +ATOM 7 O 1 1 -5.126 -6.274 -1.333 0.00 0.00 0 +ATOM 8 H 1 1 -6.054 -5.946 -1.578 0.00 0.00 0 +ATOM 9 H 1 1 -5.347 -6.590 -0.353 0.00 0.00 0 +ATOM 10 O 1 1 -3.084 -4.924 -2.114 0.00 0.00 0 +ATOM 11 H 1 1 -3.880 -5.427 -1.840 0.00 0.00 0 +ATOM 12 H 1 1 -3.231 -4.017 -1.773 0.00 0.00 0 +ATOM 13 O 1 1 -3.605 -2.348 -5.333 0.00 0.00 0 +ATOM 14 H 1 1 -2.686 -1.941 -5.154 0.00 0.00 0 +ATOM 15 H 1 1 -3.638 -2.543 -6.339 0.00 0.00 0 +ATOM 16 O 1 1 -5.889 -1.090 -4.667 0.00 0.00 0 +ATOM 17 H 1 1 -4.989 -1.607 -4.940 0.00 0.00 0 +ATOM 18 H 1 1 -5.758 -1.079 -3.716 0.00 0.00 0 +ATOM 19 O 1 1 -3.649 -2.420 -1.346 0.00 0.00 0 +ATOM 20 H 1 1 -2.744 -2.058 -1.545 0.00 0.00 0 +ATOM 21 H 1 1 -3.648 -2.346 -0.343 0.00 0.00 0 +ATOM 22 O 1 1 -5.763 -0.942 -2.067 0.00 0.00 0 +ATOM 23 H 1 1 -4.974 -1.502 -1.879 0.00 0.00 0 +ATOM 24 H 1 1 -6.413 -1.523 -1.644 0.00 0.00 0 +ATOM 25 O 1 1 -1.336 -6.573 -5.525 0.00 0.00 0 +ATOM 26 H 1 1 -2.233 -6.205 -5.290 0.00 0.00 0 +ATOM 27 H 1 1 -1.253 -6.294 -6.477 0.00 0.00 0 +ATOM 28 O 1 1 1.027 -5.398 -4.678 0.00 0.00 0 +ATOM 29 H 1 1 0.126 -5.827 -4.838 0.00 0.00 0 +ATOM 30 H 1 1 1.104 -5.300 -3.658 0.00 0.00 0 +ATOM 31 O 1 1 -1.105 -6.722 -1.273 0.00 0.00 0 +ATOM 32 H 1 1 -1.780 -6.123 -1.524 0.00 0.00 0 +ATOM 33 H 1 1 -1.193 -6.674 -0.323 0.00 0.00 0 +ATOM 34 O 1 1 1.354 -5.304 -2.061 0.00 0.00 0 +ATOM 35 H 1 1 0.669 -5.903 -1.696 0.00 0.00 0 +ATOM 36 H 1 1 2.130 -5.775 -1.747 0.00 0.00 0 +ATOM 37 O 1 1 1.019 -2.529 -5.284 0.00 0.00 0 +ATOM 38 H 1 1 0.958 -3.523 -5.179 0.00 0.00 0 +ATOM 39 H 1 1 0.830 -2.589 -6.243 0.00 0.00 0 +ATOM 40 O 1 1 -1.367 -1.091 -4.534 0.00 0.00 0 +ATOM 41 H 1 1 -0.527 -1.489 -4.798 0.00 0.00 0 +ATOM 42 H 1 1 -1.387 -1.247 -3.486 0.00 0.00 0 +ATOM 43 O 1 1 1.330 -2.751 -1.285 0.00 0.00 0 +ATOM 44 H 1 1 1.305 -3.578 -1.739 0.00 0.00 0 +ATOM 45 H 1 1 2.114 -2.336 -1.666 0.00 0.00 0 +ATOM 46 O 1 1 -1.047 -1.586 -1.810 0.00 0.00 0 +ATOM 47 H 1 1 -0.157 -2.003 -1.618 0.00 0.00 0 +ATOM 48 H 1 1 -0.876 -0.669 -1.506 0.00 0.00 0 +ATOM 49 O 1 1 3.509 -6.154 -5.508 0.00 0.00 0 +ATOM 50 H 1 1 2.579 -5.930 -5.311 0.00 0.00 0 +ATOM 51 H 1 1 3.439 -6.208 -6.482 0.00 0.00 0 +ATOM 52 O 1 1 6.030 -5.324 -4.712 0.00 0.00 0 +ATOM 53 H 1 1 5.108 -5.633 -5.001 0.00 0.00 0 +ATOM 54 H 1 1 5.988 -4.545 -5.339 0.00 0.00 0 +ATOM 55 O 1 1 3.326 -6.636 -1.207 0.00 0.00 0 +ATOM 56 H 1 1 3.328 -7.617 -1.520 0.00 0.00 0 +ATOM 57 H 1 1 3.329 -6.796 -0.187 0.00 0.00 0 +ATOM 58 O 1 1 5.895 -5.459 -1.970 0.00 0.00 0 +ATOM 59 H 1 1 5.800 -5.427 -2.968 0.00 0.00 0 +ATOM 60 H 1 1 5.065 -5.950 -1.723 0.00 0.00 0 +ATOM 61 O 1 1 5.608 -2.295 -5.706 0.00 0.00 0 +ATOM 62 H 1 1 6.373 -1.736 -5.371 0.00 0.00 0 +ATOM 63 H 1 1 4.908 -1.868 -5.181 0.00 0.00 0 +ATOM 64 O 1 1 3.382 -1.224 -4.723 0.00 0.00 0 +ATOM 65 H 1 1 2.570 -1.727 -5.006 0.00 0.00 0 +ATOM 66 H 1 1 3.523 -1.317 -3.793 0.00 0.00 0 +ATOM 67 O 1 1 6.167 -2.789 -1.137 0.00 0.00 0 +ATOM 68 H 1 1 6.253 -3.737 -1.450 0.00 0.00 0 +ATOM 69 H 1 1 5.902 -2.959 -0.128 0.00 0.00 0 +ATOM 70 O 1 1 3.733 -1.662 -1.969 0.00 0.00 0 +ATOM 71 H 1 1 4.598 -1.967 -1.672 0.00 0.00 0 +ATOM 72 H 1 1 3.747 -0.782 -1.613 0.00 0.00 0 +ATOM 73 O 1 1 -5.785 1.554 -5.422 0.00 0.00 0 +ATOM 74 H 1 1 -5.776 0.628 -5.201 0.00 0.00 0 +ATOM 75 H 1 1 -5.683 1.491 -6.461 0.00 0.00 0 +ATOM 76 O 1 1 -3.570 2.777 -4.343 0.00 0.00 0 +ATOM 77 H 1 1 -4.392 2.524 -4.928 0.00 0.00 0 +ATOM 78 H 1 1 -2.891 2.180 -4.645 0.00 0.00 0 +ATOM 79 O 1 1 -5.964 1.521 -1.130 0.00 0.00 0 +ATOM 80 H 1 1 -5.861 0.788 -1.736 0.00 0.00 0 +ATOM 81 H 1 1 -6.766 1.789 -1.513 0.00 0.00 0 +ATOM 82 O 1 1 -3.042 2.990 -1.724 0.00 0.00 0 +ATOM 83 H 1 1 -3.325 2.968 -2.709 0.00 0.00 0 +ATOM 84 H 1 1 -3.833 2.543 -1.406 0.00 0.00 0 +ATOM 85 O 1 1 -3.154 5.273 -5.199 0.00 0.00 0 +ATOM 86 H 1 1 -3.300 4.391 -4.720 0.00 0.00 0 +ATOM 87 H 1 1 -4.001 5.643 -4.955 0.00 0.00 0 +ATOM 88 O 1 1 -5.602 6.324 -4.740 0.00 0.00 0 +ATOM 89 H 1 1 -5.485 7.175 -5.092 0.00 0.00 0 +ATOM 90 H 1 1 -5.508 6.510 -3.793 0.00 0.00 0 +ATOM 91 O 1 1 -3.007 5.478 -0.769 0.00 0.00 0 +ATOM 92 H 1 1 -2.988 4.591 -1.238 0.00 0.00 0 +ATOM 93 H 1 1 -2.157 5.828 -1.047 0.00 0.00 0 +ATOM 94 O 1 1 -5.342 6.770 -2.154 0.00 0.00 0 +ATOM 95 H 1 1 -4.962 7.660 -1.922 0.00 0.00 0 +ATOM 96 H 1 1 -4.673 6.327 -1.616 0.00 0.00 0 +ATOM 97 O 1 1 -1.573 1.384 -5.386 0.00 0.00 0 +ATOM 98 H 1 1 -1.484 0.461 -5.073 0.00 0.00 0 +ATOM 99 H 1 1 -1.558 1.230 -6.327 0.00 0.00 0 +ATOM 100 O 1 1 0.859 2.457 -4.942 0.00 0.00 0 +ATOM 101 H 1 1 -0.042 2.170 -5.064 0.00 0.00 0 +ATOM 102 H 1 1 0.956 3.410 -5.130 0.00 0.00 0 +ATOM 103 O 1 1 -0.925 1.125 -1.462 0.00 0.00 0 +ATOM 104 H 1 1 -1.628 1.741 -1.682 0.00 0.00 0 +ATOM 105 H 1 1 -0.118 1.615 -1.582 0.00 0.00 0 +ATOM 106 O 1 1 1.366 2.328 -2.041 0.00 0.00 0 +ATOM 107 H 1 1 1.175 2.456 -2.933 0.00 0.00 0 +ATOM 108 H 1 1 1.455 3.284 -1.807 0.00 0.00 0 +ATOM 109 O 1 1 1.284 5.103 -5.309 0.00 0.00 0 +ATOM 110 H 1 1 0.588 5.791 -5.078 0.00 0.00 0 +ATOM 111 H 1 1 2.142 5.615 -5.030 0.00 0.00 0 +ATOM 112 O 1 1 -0.875 6.666 -4.464 0.00 0.00 0 +ATOM 113 H 1 1 -1.105 7.635 -4.796 0.00 0.00 0 +ATOM 114 H 1 1 -1.696 6.270 -4.871 0.00 0.00 0 +ATOM 115 O 1 1 1.447 4.821 -1.401 0.00 0.00 0 +ATOM 116 H 1 1 0.602 5.280 -1.515 0.00 0.00 0 +ATOM 117 H 1 1 1.405 4.828 -0.428 0.00 0.00 0 +ATOM 118 O 1 1 -0.660 6.394 -1.790 0.00 0.00 0 +ATOM 119 H 1 1 -0.780 7.335 -1.605 0.00 0.00 0 +ATOM 120 H 1 1 -0.656 6.364 -2.719 0.00 0.00 0 +ATOM 121 O 1 1 3.605 1.477 -5.389 0.00 0.00 0 +ATOM 122 H 1 1 3.479 0.506 -5.240 0.00 0.00 0 +ATOM 123 H 1 1 2.670 1.809 -5.145 0.00 0.00 0 +ATOM 124 O 1 1 5.603 2.984 -4.634 0.00 0.00 0 +ATOM 125 H 1 1 6.334 2.417 -4.961 0.00 0.00 0 +ATOM 126 H 1 1 4.833 2.480 -4.957 0.00 0.00 0 +ATOM 127 O 1 1 3.481 1.051 -1.065 0.00 0.00 0 +ATOM 128 H 1 1 2.642 1.470 -1.361 0.00 0.00 0 +ATOM 129 H 1 1 4.083 1.648 -1.529 0.00 0.00 0 +ATOM 130 O 1 1 5.265 2.517 -2.127 0.00 0.00 0 +ATOM 131 H 1 1 5.395 2.599 -3.063 0.00 0.00 0 +ATOM 132 H 1 1 5.363 3.471 -1.925 0.00 0.00 0 +ATOM 133 O 1 1 5.598 5.516 -5.495 0.00 0.00 0 +ATOM 134 H 1 1 6.504 5.729 -5.145 0.00 0.00 0 +ATOM 135 H 1 1 5.474 4.567 -5.244 0.00 0.00 0 +ATOM 136 O 1 1 3.378 6.781 -4.872 0.00 0.00 0 +ATOM 137 H 1 1 3.571 7.697 -5.192 0.00 0.00 0 +ATOM 138 H 1 1 4.263 6.421 -5.214 0.00 0.00 0 +ATOM 139 O 1 1 5.848 5.162 -1.540 0.00 0.00 0 +ATOM 140 H 1 1 6.460 5.863 -1.698 0.00 0.00 0 +ATOM 141 H 1 1 4.909 5.642 -1.686 0.00 0.00 0 +ATOM 142 O 1 1 3.519 6.275 -1.986 0.00 0.00 0 +ATOM 143 H 1 1 2.715 5.762 -1.662 0.00 0.00 0 +ATOM 144 H 1 1 3.363 6.209 -2.945 0.00 0.00 0 +ATOM 145 O 1 1 -5.644 -6.953 1.053 0.00 0.00 0 +ATOM 146 H 1 1 -6.416 -6.503 1.342 0.00 0.00 0 +ATOM 147 H 1 1 -5.809 -7.786 1.508 0.00 0.00 0 +ATOM 148 O 1 1 -3.340 -4.967 1.724 0.00 0.00 0 +ATOM 149 H 1 1 -4.049 -5.530 1.362 0.00 0.00 0 +ATOM 150 H 1 1 -2.577 -5.602 1.634 0.00 0.00 0 +ATOM 151 O 1 1 -5.373 -6.388 5.203 0.00 0.00 0 +ATOM 152 H 1 1 -5.364 -6.600 6.240 0.00 0.00 0 +ATOM 153 H 1 1 -6.211 -5.930 5.052 0.00 0.00 0 +ATOM 154 O 1 1 -3.261 -4.818 4.311 0.00 0.00 0 +ATOM 155 H 1 1 -3.330 -4.928 3.301 0.00 0.00 0 +ATOM 156 H 1 1 -4.081 -5.249 4.596 0.00 0.00 0 +ATOM 157 O 1 1 -3.633 -2.349 1.160 0.00 0.00 0 +ATOM 158 H 1 1 -3.440 -3.306 1.320 0.00 0.00 0 +ATOM 159 H 1 1 -2.947 -1.963 1.792 0.00 0.00 0 +ATOM 160 O 1 1 -5.993 -1.511 1.926 0.00 0.00 0 +ATOM 161 H 1 1 -5.210 -1.935 1.455 0.00 0.00 0 +ATOM 162 H 1 1 -5.883 -0.654 1.507 0.00 0.00 0 +ATOM 163 O 1 1 -3.466 -2.488 5.445 0.00 0.00 0 +ATOM 164 H 1 1 -3.272 -3.325 4.939 0.00 0.00 0 +ATOM 165 H 1 1 -2.589 -1.999 5.287 0.00 0.00 0 +ATOM 166 O 1 1 -5.869 -1.558 4.616 0.00 0.00 0 +ATOM 167 H 1 1 -5.778 -1.640 3.623 0.00 0.00 0 +ATOM 168 H 1 1 -5.007 -1.938 4.990 0.00 0.00 0 +ATOM 169 O 1 1 -1.277 -6.639 1.316 0.00 0.00 0 +ATOM 170 H 1 1 -0.423 -6.261 1.492 0.00 0.00 0 +ATOM 171 H 1 1 -1.183 -7.609 1.632 0.00 0.00 0 +ATOM 172 O 1 1 1.138 -5.319 1.836 0.00 0.00 0 +ATOM 173 H 1 1 1.083 -5.382 2.817 0.00 0.00 0 +ATOM 174 H 1 1 1.994 -5.894 1.744 0.00 0.00 0 +ATOM 175 O 1 1 -1.217 -6.195 5.266 0.00 0.00 0 +ATOM 176 H 1 1 -2.037 -5.770 4.994 0.00 0.00 0 +ATOM 177 H 1 1 -1.354 -7.141 5.186 0.00 0.00 0 +ATOM 178 O 1 1 1.192 -5.165 4.627 0.00 0.00 0 +ATOM 179 H 1 1 0.288 -5.511 4.916 0.00 0.00 0 +ATOM 180 H 1 1 1.055 -4.237 5.016 0.00 0.00 0 +ATOM 181 O 1 1 0.870 -2.573 1.263 0.00 0.00 0 +ATOM 182 H 1 1 0.845 -2.599 0.207 0.00 0.00 0 +ATOM 183 H 1 1 0.988 -3.592 1.468 0.00 0.00 0 +ATOM 184 O 1 1 -1.360 -1.469 2.223 0.00 0.00 0 +ATOM 185 H 1 1 -0.540 -1.970 2.039 0.00 0.00 0 +ATOM 186 H 1 1 -1.265 -0.567 1.755 0.00 0.00 0 +ATOM 187 O 1 1 0.816 -2.843 5.553 0.00 0.00 0 +ATOM 188 H 1 1 0.000 -2.252 5.256 0.00 0.00 0 +ATOM 189 H 1 1 1.482 -2.231 5.265 0.00 0.00 0 +ATOM 190 O 1 1 -0.989 -1.298 4.868 0.00 0.00 0 +ATOM 191 H 1 1 -0.955 -1.262 3.880 0.00 0.00 0 +ATOM 192 H 1 1 -1.139 -0.293 5.025 0.00 0.00 0 +ATOM 193 O 1 1 3.441 -6.893 1.447 0.00 0.00 0 +ATOM 194 H 1 1 4.313 -6.540 1.830 0.00 0.00 0 +ATOM 195 H 1 1 3.444 -7.874 1.755 0.00 0.00 0 +ATOM 196 O 1 1 5.613 -5.614 2.231 0.00 0.00 0 +ATOM 197 H 1 1 5.864 -5.583 3.156 0.00 0.00 0 +ATOM 198 H 1 1 5.493 -4.684 1.957 0.00 0.00 0 +ATOM 199 O 1 1 3.372 -6.317 5.272 0.00 0.00 0 +ATOM 200 H 1 1 2.499 -5.814 5.178 0.00 0.00 0 +ATOM 201 H 1 1 3.109 -7.203 4.944 0.00 0.00 0 +ATOM 202 O 1 1 5.764 -5.165 4.734 0.00 0.00 0 +ATOM 203 H 1 1 4.860 -5.613 4.855 0.00 0.00 0 +ATOM 204 H 1 1 5.401 -4.284 4.883 0.00 0.00 0 +ATOM 205 O 1 1 5.303 -2.939 1.315 0.00 0.00 0 +ATOM 206 H 1 1 6.029 -2.327 1.465 0.00 0.00 0 +ATOM 207 H 1 1 4.521 -2.348 1.495 0.00 0.00 0 +ATOM 208 O 1 1 3.092 -1.325 2.052 0.00 0.00 0 +ATOM 209 H 1 1 2.220 -1.771 1.751 0.00 0.00 0 +ATOM 210 H 1 1 3.020 -1.378 3.036 0.00 0.00 0 +ATOM 211 O 1 1 5.224 -2.551 5.081 0.00 0.00 0 +ATOM 212 H 1 1 5.310 -2.523 6.106 0.00 0.00 0 +ATOM 213 H 1 1 6.113 -2.264 4.917 0.00 0.00 0 +ATOM 214 O 1 1 2.916 -1.185 4.682 0.00 0.00 0 +ATOM 215 H 1 1 3.800 -1.593 4.844 0.00 0.00 0 +ATOM 216 H 1 1 3.028 -0.258 4.952 0.00 0.00 0 +ATOM 217 O 1 1 -5.540 1.134 1.304 0.00 0.00 0 +ATOM 218 H 1 1 -5.796 1.183 0.317 0.00 0.00 0 +ATOM 219 H 1 1 -6.264 1.762 1.654 0.00 0.00 0 +ATOM 220 O 1 1 -3.373 2.451 2.203 0.00 0.00 0 +ATOM 221 H 1 1 -4.153 1.969 1.852 0.00 0.00 0 +ATOM 222 H 1 1 -2.677 1.915 1.803 0.00 0.00 0 +ATOM 223 O 1 1 -5.619 1.135 5.386 0.00 0.00 0 +ATOM 224 H 1 1 -5.793 0.257 4.925 0.00 0.00 0 +ATOM 225 H 1 1 -6.496 1.512 5.220 0.00 0.00 0 +ATOM 226 O 1 1 -3.536 2.961 4.752 0.00 0.00 0 +ATOM 227 H 1 1 -3.469 2.785 3.772 0.00 0.00 0 +ATOM 228 H 1 1 -4.329 2.504 4.879 0.00 0.00 0 +ATOM 229 O 1 1 -3.403 5.149 1.779 0.00 0.00 0 +ATOM 230 H 1 1 -3.258 5.188 0.770 0.00 0.00 0 +ATOM 231 H 1 1 -3.547 4.196 2.011 0.00 0.00 0 +ATOM 232 O 1 1 -5.838 6.321 2.225 0.00 0.00 0 +ATOM 233 H 1 1 -4.979 5.867 2.042 0.00 0.00 0 +ATOM 234 H 1 1 -5.723 6.384 3.281 0.00 0.00 0 +ATOM 235 O 1 1 -3.163 5.463 5.602 0.00 0.00 0 +ATOM 236 H 1 1 -3.103 5.427 6.598 0.00 0.00 0 +ATOM 237 H 1 1 -3.233 4.501 5.389 0.00 0.00 0 +ATOM 238 O 1 1 -5.555 6.541 4.795 0.00 0.00 0 +ATOM 239 H 1 1 -5.397 7.465 4.953 0.00 0.00 0 +ATOM 240 H 1 1 -4.828 6.058 5.323 0.00 0.00 0 +ATOM 241 O 1 1 -1.173 0.861 1.175 0.00 0.00 0 +ATOM 242 H 1 1 -1.130 0.836 0.209 0.00 0.00 0 +ATOM 243 H 1 1 -0.407 1.563 1.360 0.00 0.00 0 +ATOM 244 O 1 1 0.856 2.343 1.915 0.00 0.00 0 +ATOM 245 H 1 1 0.790 2.446 2.912 0.00 0.00 0 +ATOM 246 H 1 1 1.656 1.840 1.867 0.00 0.00 0 +ATOM 247 O 1 1 -1.463 1.262 5.223 0.00 0.00 0 +ATOM 248 H 1 1 -2.220 1.870 5.236 0.00 0.00 0 +ATOM 249 H 1 1 -0.685 1.849 5.067 0.00 0.00 0 +ATOM 250 O 1 1 0.937 2.652 4.505 0.00 0.00 0 +ATOM 251 H 1 1 0.864 3.629 4.769 0.00 0.00 0 +ATOM 252 H 1 1 1.797 2.416 4.911 0.00 0.00 0 +ATOM 253 O 1 1 1.112 5.070 1.194 0.00 0.00 0 +ATOM 254 H 1 1 1.008 4.169 1.564 0.00 0.00 0 +ATOM 255 H 1 1 0.227 5.457 1.466 0.00 0.00 0 +ATOM 256 O 1 1 -1.227 6.543 2.169 0.00 0.00 0 +ATOM 257 H 1 1 -2.091 6.050 2.242 0.00 0.00 0 +ATOM 258 H 1 1 -1.133 6.689 3.138 0.00 0.00 0 +ATOM 259 O 1 1 1.170 5.039 5.362 0.00 0.00 0 +ATOM 260 H 1 1 1.322 4.987 6.313 0.00 0.00 0 +ATOM 261 H 1 1 1.977 5.560 5.143 0.00 0.00 0 +ATOM 262 O 1 1 -1.054 6.714 4.638 0.00 0.00 0 +ATOM 263 H 1 1 -1.861 6.353 5.006 0.00 0.00 0 +ATOM 264 H 1 1 -0.422 6.064 4.934 0.00 0.00 0 +ATOM 265 O 1 1 3.548 1.285 1.499 0.00 0.00 0 +ATOM 266 H 1 1 3.523 1.088 0.543 0.00 0.00 0 +ATOM 267 H 1 1 3.507 0.373 1.799 0.00 0.00 0 +ATOM 268 O 1 1 5.807 2.437 2.214 0.00 0.00 0 +ATOM 269 H 1 1 4.927 2.026 2.043 0.00 0.00 0 +ATOM 270 H 1 1 5.735 3.263 1.702 0.00 0.00 0 +ATOM 271 O 1 1 3.461 1.706 5.378 0.00 0.00 0 +ATOM 272 H 1 1 3.673 1.690 6.339 0.00 0.00 0 +ATOM 273 H 1 1 4.267 2.088 5.017 0.00 0.00 0 +ATOM 274 O 1 1 5.784 2.684 4.628 0.00 0.00 0 +ATOM 275 H 1 1 5.948 2.602 3.616 0.00 0.00 0 +ATOM 276 H 1 1 5.661 3.626 4.708 0.00 0.00 0 +ATOM 277 O 1 1 5.669 4.823 0.966 0.00 0.00 0 +ATOM 278 H 1 1 5.776 4.959 0.009 0.00 0.00 0 +ATOM 279 H 1 1 6.407 5.370 1.231 0.00 0.00 0 +ATOM 280 O 1 1 3.543 6.109 1.903 0.00 0.00 0 +ATOM 281 H 1 1 2.810 5.659 1.492 0.00 0.00 0 +ATOM 282 H 1 1 4.219 5.497 1.543 0.00 0.00 0 +ATOM 283 O 1 1 5.568 5.782 5.288 0.00 0.00 0 +ATOM 284 H 1 1 5.601 5.700 6.286 0.00 0.00 0 +ATOM 285 H 1 1 6.458 6.229 5.147 0.00 0.00 0 +ATOM 286 O 1 1 3.272 6.601 4.496 0.00 0.00 0 +ATOM 287 H 1 1 3.288 6.466 3.464 0.00 0.00 0 +ATOM 288 H 1 1 4.210 6.241 4.771 0.00 0.00 0 +END +TITLE Step: 700 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.344 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.266 -6.714 -5.574 0.00 0.00 0 +ATOM 2 H 1 1 -4.605 -6.064 -5.248 0.00 0.00 0 +ATOM 3 H 1 1 -6.089 -6.233 -5.205 0.00 0.00 0 +ATOM 4 O 1 1 -3.517 -5.047 -4.662 0.00 0.00 0 +ATOM 5 H 1 1 -3.445 -4.825 -3.659 0.00 0.00 0 +ATOM 6 H 1 1 -3.421 -4.116 -4.896 0.00 0.00 0 +ATOM 7 O 1 1 -5.139 -6.282 -1.323 0.00 0.00 0 +ATOM 8 H 1 1 -6.040 -5.981 -1.514 0.00 0.00 0 +ATOM 9 H 1 1 -5.385 -6.581 -0.338 0.00 0.00 0 +ATOM 10 O 1 1 -3.090 -4.930 -2.101 0.00 0.00 0 +ATOM 11 H 1 1 -3.938 -5.477 -1.776 0.00 0.00 0 +ATOM 12 H 1 1 -3.303 -4.017 -1.827 0.00 0.00 0 +ATOM 13 O 1 1 -3.607 -2.351 -5.345 0.00 0.00 0 +ATOM 14 H 1 1 -2.719 -1.993 -5.140 0.00 0.00 0 +ATOM 15 H 1 1 -3.644 -2.512 -6.342 0.00 0.00 0 +ATOM 16 O 1 1 -5.886 -1.085 -4.669 0.00 0.00 0 +ATOM 17 H 1 1 -5.027 -1.552 -4.896 0.00 0.00 0 +ATOM 18 H 1 1 -5.769 -1.022 -3.711 0.00 0.00 0 +ATOM 19 O 1 1 -3.648 -2.427 -1.352 0.00 0.00 0 +ATOM 20 H 1 1 -2.758 -2.056 -1.528 0.00 0.00 0 +ATOM 21 H 1 1 -3.653 -2.350 -0.338 0.00 0.00 0 +ATOM 22 O 1 1 -5.771 -0.945 -2.051 0.00 0.00 0 +ATOM 23 H 1 1 -4.929 -1.483 -1.795 0.00 0.00 0 +ATOM 24 H 1 1 -6.466 -1.515 -1.633 0.00 0.00 0 +ATOM 25 O 1 1 -1.330 -6.571 -5.523 0.00 0.00 0 +ATOM 26 H 1 1 -2.217 -6.186 -5.288 0.00 0.00 0 +ATOM 27 H 1 1 -1.214 -6.259 -6.469 0.00 0.00 0 +ATOM 28 O 1 1 1.033 -5.392 -4.664 0.00 0.00 0 +ATOM 29 H 1 1 0.199 -5.807 -4.816 0.00 0.00 0 +ATOM 30 H 1 1 1.170 -5.292 -3.717 0.00 0.00 0 +ATOM 31 O 1 1 -1.092 -6.717 -1.305 0.00 0.00 0 +ATOM 32 H 1 1 -1.822 -6.074 -1.538 0.00 0.00 0 +ATOM 33 H 1 1 -1.175 -6.680 -0.274 0.00 0.00 0 +ATOM 34 O 1 1 1.358 -5.302 -2.070 0.00 0.00 0 +ATOM 35 H 1 1 0.668 -5.904 -1.666 0.00 0.00 0 +ATOM 36 H 1 1 2.186 -5.729 -1.743 0.00 0.00 0 +ATOM 37 O 1 1 1.024 -2.538 -5.273 0.00 0.00 0 +ATOM 38 H 1 1 0.959 -3.498 -5.135 0.00 0.00 0 +ATOM 39 H 1 1 0.818 -2.641 -6.222 0.00 0.00 0 +ATOM 40 O 1 1 -1.377 -1.098 -4.523 0.00 0.00 0 +ATOM 41 H 1 1 -0.543 -1.472 -4.732 0.00 0.00 0 +ATOM 42 H 1 1 -1.420 -1.212 -3.536 0.00 0.00 0 +ATOM 43 O 1 1 1.335 -2.754 -1.278 0.00 0.00 0 +ATOM 44 H 1 1 1.344 -3.649 -1.737 0.00 0.00 0 +ATOM 45 H 1 1 2.191 -2.382 -1.644 0.00 0.00 0 +ATOM 46 O 1 1 -1.046 -1.584 -1.812 0.00 0.00 0 +ATOM 47 H 1 1 -0.145 -2.028 -1.678 0.00 0.00 0 +ATOM 48 H 1 1 -0.913 -0.656 -1.524 0.00 0.00 0 +ATOM 49 O 1 1 3.518 -6.154 -5.505 0.00 0.00 0 +ATOM 50 H 1 1 2.590 -5.973 -5.272 0.00 0.00 0 +ATOM 51 H 1 1 3.449 -6.197 -6.545 0.00 0.00 0 +ATOM 52 O 1 1 6.047 -5.320 -4.698 0.00 0.00 0 +ATOM 53 H 1 1 5.097 -5.637 -4.976 0.00 0.00 0 +ATOM 54 H 1 1 5.985 -4.501 -5.266 0.00 0.00 0 +ATOM 55 O 1 1 3.330 -6.642 -1.211 0.00 0.00 0 +ATOM 56 H 1 1 3.307 -7.516 -1.510 0.00 0.00 0 +ATOM 57 H 1 1 3.309 -6.819 -0.216 0.00 0.00 0 +ATOM 58 O 1 1 5.916 -5.468 -1.975 0.00 0.00 0 +ATOM 59 H 1 1 5.809 -5.393 -2.945 0.00 0.00 0 +ATOM 60 H 1 1 5.090 -5.954 -1.711 0.00 0.00 0 +ATOM 61 O 1 1 5.616 -2.286 -5.699 0.00 0.00 0 +ATOM 62 H 1 1 6.352 -1.765 -5.338 0.00 0.00 0 +ATOM 63 H 1 1 4.922 -1.867 -5.265 0.00 0.00 0 +ATOM 64 O 1 1 3.378 -1.221 -4.712 0.00 0.00 0 +ATOM 65 H 1 1 2.499 -1.699 -4.985 0.00 0.00 0 +ATOM 66 H 1 1 3.574 -1.361 -3.782 0.00 0.00 0 +ATOM 67 O 1 1 6.175 -2.807 -1.123 0.00 0.00 0 +ATOM 68 H 1 1 6.240 -3.699 -1.392 0.00 0.00 0 +ATOM 69 H 1 1 5.867 -2.907 -0.229 0.00 0.00 0 +ATOM 70 O 1 1 3.717 -1.637 -1.987 0.00 0.00 0 +ATOM 71 H 1 1 4.500 -1.978 -1.681 0.00 0.00 0 +ATOM 72 H 1 1 3.766 -0.752 -1.599 0.00 0.00 0 +ATOM 73 O 1 1 -5.787 1.557 -5.417 0.00 0.00 0 +ATOM 74 H 1 1 -5.737 0.621 -5.181 0.00 0.00 0 +ATOM 75 H 1 1 -5.663 1.498 -6.447 0.00 0.00 0 +ATOM 76 O 1 1 -3.555 2.788 -4.344 0.00 0.00 0 +ATOM 77 H 1 1 -4.290 2.441 -4.911 0.00 0.00 0 +ATOM 78 H 1 1 -2.803 2.157 -4.620 0.00 0.00 0 +ATOM 79 O 1 1 -5.961 1.516 -1.126 0.00 0.00 0 +ATOM 80 H 1 1 -5.832 0.756 -1.737 0.00 0.00 0 +ATOM 81 H 1 1 -6.786 1.839 -1.515 0.00 0.00 0 +ATOM 82 O 1 1 -3.053 2.991 -1.736 0.00 0.00 0 +ATOM 83 H 1 1 -3.274 3.049 -2.677 0.00 0.00 0 +ATOM 84 H 1 1 -3.832 2.560 -1.310 0.00 0.00 0 +ATOM 85 O 1 1 -3.161 5.273 -5.191 0.00 0.00 0 +ATOM 86 H 1 1 -3.261 4.381 -4.732 0.00 0.00 0 +ATOM 87 H 1 1 -3.984 5.643 -4.909 0.00 0.00 0 +ATOM 88 O 1 1 -5.612 6.312 -4.753 0.00 0.00 0 +ATOM 89 H 1 1 -5.500 7.258 -4.998 0.00 0.00 0 +ATOM 90 H 1 1 -5.464 6.478 -3.834 0.00 0.00 0 +ATOM 91 O 1 1 -3.014 5.474 -0.776 0.00 0.00 0 +ATOM 92 H 1 1 -3.006 4.584 -1.242 0.00 0.00 0 +ATOM 93 H 1 1 -2.116 5.866 -1.039 0.00 0.00 0 +ATOM 94 O 1 1 -5.355 6.762 -2.141 0.00 0.00 0 +ATOM 95 H 1 1 -4.990 7.664 -1.919 0.00 0.00 0 +ATOM 96 H 1 1 -4.658 6.285 -1.587 0.00 0.00 0 +ATOM 97 O 1 1 -1.574 1.391 -5.367 0.00 0.00 0 +ATOM 98 H 1 1 -1.452 0.443 -5.009 0.00 0.00 0 +ATOM 99 H 1 1 -1.525 1.167 -6.338 0.00 0.00 0 +ATOM 100 O 1 1 0.857 2.462 -4.932 0.00 0.00 0 +ATOM 101 H 1 1 -0.075 2.205 -5.063 0.00 0.00 0 +ATOM 102 H 1 1 0.928 3.446 -5.186 0.00 0.00 0 +ATOM 103 O 1 1 -0.939 1.134 -1.456 0.00 0.00 0 +ATOM 104 H 1 1 -1.694 1.757 -1.707 0.00 0.00 0 +ATOM 105 H 1 1 -0.117 1.650 -1.597 0.00 0.00 0 +ATOM 106 O 1 1 1.366 2.324 -2.045 0.00 0.00 0 +ATOM 107 H 1 1 1.212 2.426 -3.005 0.00 0.00 0 +ATOM 108 H 1 1 1.487 3.264 -1.767 0.00 0.00 0 +ATOM 109 O 1 1 1.280 5.115 -5.316 0.00 0.00 0 +ATOM 110 H 1 1 0.624 5.718 -5.050 0.00 0.00 0 +ATOM 111 H 1 1 2.140 5.603 -5.014 0.00 0.00 0 +ATOM 112 O 1 1 -0.888 6.668 -4.471 0.00 0.00 0 +ATOM 113 H 1 1 -1.106 7.590 -4.761 0.00 0.00 0 +ATOM 114 H 1 1 -1.664 6.293 -4.842 0.00 0.00 0 +ATOM 115 O 1 1 1.450 4.823 -1.405 0.00 0.00 0 +ATOM 116 H 1 1 0.582 5.255 -1.540 0.00 0.00 0 +ATOM 117 H 1 1 1.409 4.859 -0.456 0.00 0.00 0 +ATOM 118 O 1 1 -0.643 6.400 -1.806 0.00 0.00 0 +ATOM 119 H 1 1 -0.785 7.406 -1.636 0.00 0.00 0 +ATOM 120 H 1 1 -0.690 6.410 -2.781 0.00 0.00 0 +ATOM 121 O 1 1 3.603 1.469 -5.380 0.00 0.00 0 +ATOM 122 H 1 1 3.576 0.465 -5.164 0.00 0.00 0 +ATOM 123 H 1 1 2.691 1.825 -5.162 0.00 0.00 0 +ATOM 124 O 1 1 5.596 2.985 -4.626 0.00 0.00 0 +ATOM 125 H 1 1 6.309 2.384 -4.936 0.00 0.00 0 +ATOM 126 H 1 1 4.854 2.446 -4.962 0.00 0.00 0 +ATOM 127 O 1 1 3.472 1.057 -1.054 0.00 0.00 0 +ATOM 128 H 1 1 2.609 1.395 -1.402 0.00 0.00 0 +ATOM 129 H 1 1 4.139 1.684 -1.570 0.00 0.00 0 +ATOM 130 O 1 1 5.277 2.493 -2.130 0.00 0.00 0 +ATOM 131 H 1 1 5.436 2.573 -3.110 0.00 0.00 0 +ATOM 132 H 1 1 5.407 3.446 -1.906 0.00 0.00 0 +ATOM 133 O 1 1 5.610 5.508 -5.483 0.00 0.00 0 +ATOM 134 H 1 1 6.439 5.780 -5.074 0.00 0.00 0 +ATOM 135 H 1 1 5.513 4.580 -5.230 0.00 0.00 0 +ATOM 136 O 1 1 3.401 6.783 -4.853 0.00 0.00 0 +ATOM 137 H 1 1 3.535 7.714 -5.185 0.00 0.00 0 +ATOM 138 H 1 1 4.224 6.416 -5.175 0.00 0.00 0 +ATOM 139 O 1 1 5.835 5.151 -1.527 0.00 0.00 0 +ATOM 140 H 1 1 6.441 5.889 -1.669 0.00 0.00 0 +ATOM 141 H 1 1 4.982 5.653 -1.721 0.00 0.00 0 +ATOM 142 O 1 1 3.521 6.273 -1.994 0.00 0.00 0 +ATOM 143 H 1 1 2.727 5.746 -1.608 0.00 0.00 0 +ATOM 144 H 1 1 3.393 6.245 -2.963 0.00 0.00 0 +ATOM 145 O 1 1 -5.633 -6.941 1.058 0.00 0.00 0 +ATOM 146 H 1 1 -6.434 -6.449 1.338 0.00 0.00 0 +ATOM 147 H 1 1 -5.827 -7.772 1.547 0.00 0.00 0 +ATOM 148 O 1 1 -3.338 -4.968 1.708 0.00 0.00 0 +ATOM 149 H 1 1 -4.088 -5.529 1.357 0.00 0.00 0 +ATOM 150 H 1 1 -2.656 -5.654 1.604 0.00 0.00 0 +ATOM 151 O 1 1 -5.353 -6.395 5.203 0.00 0.00 0 +ATOM 152 H 1 1 -5.345 -6.551 6.170 0.00 0.00 0 +ATOM 153 H 1 1 -6.217 -5.942 5.123 0.00 0.00 0 +ATOM 154 O 1 1 -3.249 -4.834 4.307 0.00 0.00 0 +ATOM 155 H 1 1 -3.354 -4.858 3.339 0.00 0.00 0 +ATOM 156 H 1 1 -4.086 -5.227 4.553 0.00 0.00 0 +ATOM 157 O 1 1 -3.627 -2.328 1.159 0.00 0.00 0 +ATOM 158 H 1 1 -3.419 -3.269 1.358 0.00 0.00 0 +ATOM 159 H 1 1 -2.998 -1.909 1.769 0.00 0.00 0 +ATOM 160 O 1 1 -5.985 -1.507 1.910 0.00 0.00 0 +ATOM 161 H 1 1 -5.295 -1.908 1.432 0.00 0.00 0 +ATOM 162 H 1 1 -5.840 -0.651 1.547 0.00 0.00 0 +ATOM 163 O 1 1 -3.462 -2.466 5.436 0.00 0.00 0 +ATOM 164 H 1 1 -3.274 -3.368 4.954 0.00 0.00 0 +ATOM 165 H 1 1 -2.590 -2.035 5.353 0.00 0.00 0 +ATOM 166 O 1 1 -5.874 -1.550 4.623 0.00 0.00 0 +ATOM 167 H 1 1 -5.744 -1.634 3.659 0.00 0.00 0 +ATOM 168 H 1 1 -4.999 -1.929 5.015 0.00 0.00 0 +ATOM 169 O 1 1 -1.268 -6.625 1.300 0.00 0.00 0 +ATOM 170 H 1 1 -0.373 -6.257 1.499 0.00 0.00 0 +ATOM 171 H 1 1 -1.192 -7.569 1.613 0.00 0.00 0 +ATOM 172 O 1 1 1.151 -5.315 1.821 0.00 0.00 0 +ATOM 173 H 1 1 1.057 -5.361 2.800 0.00 0.00 0 +ATOM 174 H 1 1 2.007 -5.871 1.747 0.00 0.00 0 +ATOM 175 O 1 1 -1.214 -6.194 5.266 0.00 0.00 0 +ATOM 176 H 1 1 -2.057 -5.801 4.958 0.00 0.00 0 +ATOM 177 H 1 1 -1.332 -7.198 5.186 0.00 0.00 0 +ATOM 178 O 1 1 1.184 -5.171 4.611 0.00 0.00 0 +ATOM 179 H 1 1 0.310 -5.466 4.897 0.00 0.00 0 +ATOM 180 H 1 1 1.044 -4.264 5.021 0.00 0.00 0 +ATOM 181 O 1 1 0.873 -2.574 1.259 0.00 0.00 0 +ATOM 182 H 1 1 0.868 -2.678 0.228 0.00 0.00 0 +ATOM 183 H 1 1 0.919 -3.477 1.457 0.00 0.00 0 +ATOM 184 O 1 1 -1.362 -1.466 2.217 0.00 0.00 0 +ATOM 185 H 1 1 -0.579 -1.963 2.062 0.00 0.00 0 +ATOM 186 H 1 1 -1.242 -0.536 1.833 0.00 0.00 0 +ATOM 187 O 1 1 0.824 -2.847 5.559 0.00 0.00 0 +ATOM 188 H 1 1 -0.054 -2.339 5.259 0.00 0.00 0 +ATOM 189 H 1 1 1.507 -2.183 5.237 0.00 0.00 0 +ATOM 190 O 1 1 -1.000 -1.317 4.854 0.00 0.00 0 +ATOM 191 H 1 1 -1.029 -1.304 3.821 0.00 0.00 0 +ATOM 192 H 1 1 -1.124 -0.306 5.027 0.00 0.00 0 +ATOM 193 O 1 1 3.433 -6.900 1.437 0.00 0.00 0 +ATOM 194 H 1 1 4.333 -6.594 1.845 0.00 0.00 0 +ATOM 195 H 1 1 3.467 -7.820 1.759 0.00 0.00 0 +ATOM 196 O 1 1 5.615 -5.615 2.228 0.00 0.00 0 +ATOM 197 H 1 1 5.840 -5.583 3.187 0.00 0.00 0 +ATOM 198 H 1 1 5.503 -4.668 1.980 0.00 0.00 0 +ATOM 199 O 1 1 3.375 -6.301 5.259 0.00 0.00 0 +ATOM 200 H 1 1 2.538 -5.854 5.120 0.00 0.00 0 +ATOM 201 H 1 1 3.075 -7.195 4.913 0.00 0.00 0 +ATOM 202 O 1 1 5.753 -5.185 4.741 0.00 0.00 0 +ATOM 203 H 1 1 4.927 -5.651 4.906 0.00 0.00 0 +ATOM 204 H 1 1 5.364 -4.291 4.907 0.00 0.00 0 +ATOM 205 O 1 1 5.285 -2.942 1.314 0.00 0.00 0 +ATOM 206 H 1 1 6.056 -2.336 1.530 0.00 0.00 0 +ATOM 207 H 1 1 4.517 -2.325 1.389 0.00 0.00 0 +ATOM 208 O 1 1 3.091 -1.339 2.040 0.00 0.00 0 +ATOM 209 H 1 1 2.245 -1.756 1.746 0.00 0.00 0 +ATOM 210 H 1 1 2.997 -1.357 3.062 0.00 0.00 0 +ATOM 211 O 1 1 5.221 -2.551 5.079 0.00 0.00 0 +ATOM 212 H 1 1 5.317 -2.508 6.152 0.00 0.00 0 +ATOM 213 H 1 1 6.177 -2.288 4.921 0.00 0.00 0 +ATOM 214 O 1 1 2.920 -1.180 4.671 0.00 0.00 0 +ATOM 215 H 1 1 3.774 -1.586 4.841 0.00 0.00 0 +ATOM 216 H 1 1 3.086 -0.249 4.959 0.00 0.00 0 +ATOM 217 O 1 1 -5.547 1.131 1.317 0.00 0.00 0 +ATOM 218 H 1 1 -5.760 1.174 0.357 0.00 0.00 0 +ATOM 219 H 1 1 -6.229 1.737 1.601 0.00 0.00 0 +ATOM 220 O 1 1 -3.374 2.455 2.213 0.00 0.00 0 +ATOM 221 H 1 1 -4.154 1.978 1.852 0.00 0.00 0 +ATOM 222 H 1 1 -2.661 1.919 1.762 0.00 0.00 0 +ATOM 223 O 1 1 -5.621 1.137 5.385 0.00 0.00 0 +ATOM 224 H 1 1 -5.769 0.256 4.942 0.00 0.00 0 +ATOM 225 H 1 1 -6.470 1.553 5.199 0.00 0.00 0 +ATOM 226 O 1 1 -3.545 2.963 4.754 0.00 0.00 0 +ATOM 227 H 1 1 -3.447 2.780 3.725 0.00 0.00 0 +ATOM 228 H 1 1 -4.332 2.444 4.879 0.00 0.00 0 +ATOM 229 O 1 1 -3.398 5.155 1.786 0.00 0.00 0 +ATOM 230 H 1 1 -3.225 5.189 0.845 0.00 0.00 0 +ATOM 231 H 1 1 -3.512 4.209 2.005 0.00 0.00 0 +ATOM 232 O 1 1 -5.846 6.313 2.223 0.00 0.00 0 +ATOM 233 H 1 1 -5.014 5.821 2.073 0.00 0.00 0 +ATOM 234 H 1 1 -5.738 6.357 3.185 0.00 0.00 0 +ATOM 235 O 1 1 -3.164 5.466 5.599 0.00 0.00 0 +ATOM 236 H 1 1 -3.141 5.427 6.585 0.00 0.00 0 +ATOM 237 H 1 1 -3.214 4.534 5.339 0.00 0.00 0 +ATOM 238 O 1 1 -5.540 6.540 4.790 0.00 0.00 0 +ATOM 239 H 1 1 -5.451 7.543 4.995 0.00 0.00 0 +ATOM 240 H 1 1 -4.824 6.167 5.267 0.00 0.00 0 +ATOM 241 O 1 1 -1.185 0.861 1.190 0.00 0.00 0 +ATOM 242 H 1 1 -1.159 0.807 0.187 0.00 0.00 0 +ATOM 243 H 1 1 -0.379 1.595 1.320 0.00 0.00 0 +ATOM 244 O 1 1 0.850 2.342 1.909 0.00 0.00 0 +ATOM 245 H 1 1 0.814 2.341 2.828 0.00 0.00 0 +ATOM 246 H 1 1 1.739 1.821 1.876 0.00 0.00 0 +ATOM 247 O 1 1 -1.457 1.269 5.226 0.00 0.00 0 +ATOM 248 H 1 1 -2.178 1.916 5.241 0.00 0.00 0 +ATOM 249 H 1 1 -0.666 1.845 5.067 0.00 0.00 0 +ATOM 250 O 1 1 0.929 2.635 4.511 0.00 0.00 0 +ATOM 251 H 1 1 0.900 3.584 4.744 0.00 0.00 0 +ATOM 252 H 1 1 1.809 2.409 4.921 0.00 0.00 0 +ATOM 253 O 1 1 1.113 5.064 1.204 0.00 0.00 0 +ATOM 254 H 1 1 1.027 4.173 1.566 0.00 0.00 0 +ATOM 255 H 1 1 0.267 5.490 1.517 0.00 0.00 0 +ATOM 256 O 1 1 -1.238 6.550 2.180 0.00 0.00 0 +ATOM 257 H 1 1 -2.088 6.036 2.269 0.00 0.00 0 +ATOM 258 H 1 1 -1.095 6.607 3.119 0.00 0.00 0 +ATOM 259 O 1 1 1.175 5.041 5.344 0.00 0.00 0 +ATOM 260 H 1 1 1.270 5.023 6.300 0.00 0.00 0 +ATOM 261 H 1 1 1.961 5.630 5.083 0.00 0.00 0 +ATOM 262 O 1 1 -1.069 6.723 4.630 0.00 0.00 0 +ATOM 263 H 1 1 -1.885 6.374 5.007 0.00 0.00 0 +ATOM 264 H 1 1 -0.464 5.934 4.907 0.00 0.00 0 +ATOM 265 O 1 1 3.552 1.273 1.494 0.00 0.00 0 +ATOM 266 H 1 1 3.554 1.133 0.536 0.00 0.00 0 +ATOM 267 H 1 1 3.511 0.355 1.766 0.00 0.00 0 +ATOM 268 O 1 1 5.816 2.438 2.213 0.00 0.00 0 +ATOM 269 H 1 1 4.937 2.016 2.033 0.00 0.00 0 +ATOM 270 H 1 1 5.660 3.262 1.638 0.00 0.00 0 +ATOM 271 O 1 1 3.443 1.720 5.375 0.00 0.00 0 +ATOM 272 H 1 1 3.655 1.686 6.376 0.00 0.00 0 +ATOM 273 H 1 1 4.296 2.192 4.989 0.00 0.00 0 +ATOM 274 O 1 1 5.774 2.676 4.620 0.00 0.00 0 +ATOM 275 H 1 1 5.931 2.600 3.588 0.00 0.00 0 +ATOM 276 H 1 1 5.703 3.633 4.726 0.00 0.00 0 +ATOM 277 O 1 1 5.671 4.834 0.954 0.00 0.00 0 +ATOM 278 H 1 1 5.769 4.898 -0.040 0.00 0.00 0 +ATOM 279 H 1 1 6.419 5.385 1.276 0.00 0.00 0 +ATOM 280 O 1 1 3.551 6.105 1.904 0.00 0.00 0 +ATOM 281 H 1 1 2.762 5.662 1.527 0.00 0.00 0 +ATOM 282 H 1 1 4.268 5.492 1.484 0.00 0.00 0 +ATOM 283 O 1 1 5.552 5.770 5.287 0.00 0.00 0 +ATOM 284 H 1 1 5.640 5.677 6.317 0.00 0.00 0 +ATOM 285 H 1 1 6.421 6.206 5.123 0.00 0.00 0 +ATOM 286 O 1 1 3.257 6.598 4.506 0.00 0.00 0 +ATOM 287 H 1 1 3.321 6.415 3.485 0.00 0.00 0 +ATOM 288 H 1 1 4.200 6.215 4.773 0.00 0.00 0 +END +TITLE Step: 710 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.335 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.283 -6.719 -5.574 0.00 0.00 0 +ATOM 2 H 1 1 -4.616 -6.022 -5.277 0.00 0.00 0 +ATOM 3 H 1 1 -6.074 -6.281 -5.237 0.00 0.00 0 +ATOM 4 O 1 1 -3.527 -5.044 -4.656 0.00 0.00 0 +ATOM 5 H 1 1 -3.350 -4.772 -3.729 0.00 0.00 0 +ATOM 6 H 1 1 -3.481 -4.108 -4.897 0.00 0.00 0 +ATOM 7 O 1 1 -5.154 -6.289 -1.307 0.00 0.00 0 +ATOM 8 H 1 1 -6.058 -5.998 -1.484 0.00 0.00 0 +ATOM 9 H 1 1 -5.373 -6.552 -0.375 0.00 0.00 0 +ATOM 10 O 1 1 -3.102 -4.941 -2.087 0.00 0.00 0 +ATOM 11 H 1 1 -3.934 -5.478 -1.732 0.00 0.00 0 +ATOM 12 H 1 1 -3.382 -4.006 -1.860 0.00 0.00 0 +ATOM 13 O 1 1 -3.612 -2.359 -5.356 0.00 0.00 0 +ATOM 14 H 1 1 -2.751 -2.023 -5.150 0.00 0.00 0 +ATOM 15 H 1 1 -3.632 -2.448 -6.324 0.00 0.00 0 +ATOM 16 O 1 1 -5.879 -1.078 -4.675 0.00 0.00 0 +ATOM 17 H 1 1 -5.075 -1.503 -4.845 0.00 0.00 0 +ATOM 18 H 1 1 -5.794 -0.961 -3.670 0.00 0.00 0 +ATOM 19 O 1 1 -3.647 -2.431 -1.361 0.00 0.00 0 +ATOM 20 H 1 1 -2.771 -2.054 -1.504 0.00 0.00 0 +ATOM 21 H 1 1 -3.655 -2.353 -0.343 0.00 0.00 0 +ATOM 22 O 1 1 -5.775 -0.947 -2.037 0.00 0.00 0 +ATOM 23 H 1 1 -4.949 -1.442 -1.724 0.00 0.00 0 +ATOM 24 H 1 1 -6.504 -1.532 -1.626 0.00 0.00 0 +ATOM 25 O 1 1 -1.327 -6.568 -5.521 0.00 0.00 0 +ATOM 26 H 1 1 -2.153 -6.154 -5.294 0.00 0.00 0 +ATOM 27 H 1 1 -1.184 -6.237 -6.442 0.00 0.00 0 +ATOM 28 O 1 1 1.043 -5.382 -4.659 0.00 0.00 0 +ATOM 29 H 1 1 0.208 -5.824 -4.775 0.00 0.00 0 +ATOM 30 H 1 1 1.211 -5.304 -3.716 0.00 0.00 0 +ATOM 31 O 1 1 -1.081 -6.711 -1.333 0.00 0.00 0 +ATOM 32 H 1 1 -1.828 -6.041 -1.560 0.00 0.00 0 +ATOM 33 H 1 1 -1.168 -6.676 -0.286 0.00 0.00 0 +ATOM 34 O 1 1 1.359 -5.300 -2.079 0.00 0.00 0 +ATOM 35 H 1 1 0.694 -5.858 -1.658 0.00 0.00 0 +ATOM 36 H 1 1 2.257 -5.714 -1.727 0.00 0.00 0 +ATOM 37 O 1 1 1.029 -2.546 -5.262 0.00 0.00 0 +ATOM 38 H 1 1 0.986 -3.474 -5.079 0.00 0.00 0 +ATOM 39 H 1 1 0.833 -2.671 -6.252 0.00 0.00 0 +ATOM 40 O 1 1 -1.390 -1.104 -4.515 0.00 0.00 0 +ATOM 41 H 1 1 -0.481 -1.494 -4.676 0.00 0.00 0 +ATOM 42 H 1 1 -1.430 -1.199 -3.608 0.00 0.00 0 +ATOM 43 O 1 1 1.339 -2.757 -1.278 0.00 0.00 0 +ATOM 44 H 1 1 1.387 -3.703 -1.709 0.00 0.00 0 +ATOM 45 H 1 1 2.241 -2.443 -1.591 0.00 0.00 0 +ATOM 46 O 1 1 -1.042 -1.583 -1.814 0.00 0.00 0 +ATOM 47 H 1 1 -0.163 -2.012 -1.721 0.00 0.00 0 +ATOM 48 H 1 1 -0.937 -0.646 -1.549 0.00 0.00 0 +ATOM 49 O 1 1 3.529 -6.155 -5.512 0.00 0.00 0 +ATOM 50 H 1 1 2.585 -5.992 -5.238 0.00 0.00 0 +ATOM 51 H 1 1 3.459 -6.171 -6.539 0.00 0.00 0 +ATOM 52 O 1 1 6.058 -5.314 -4.694 0.00 0.00 0 +ATOM 53 H 1 1 5.161 -5.641 -4.922 0.00 0.00 0 +ATOM 54 H 1 1 6.004 -4.497 -5.139 0.00 0.00 0 +ATOM 55 O 1 1 3.334 -6.644 -1.210 0.00 0.00 0 +ATOM 56 H 1 1 3.285 -7.530 -1.534 0.00 0.00 0 +ATOM 57 H 1 1 3.299 -6.800 -0.270 0.00 0.00 0 +ATOM 58 O 1 1 5.935 -5.480 -1.977 0.00 0.00 0 +ATOM 59 H 1 1 5.837 -5.366 -2.923 0.00 0.00 0 +ATOM 60 H 1 1 5.142 -5.931 -1.718 0.00 0.00 0 +ATOM 61 O 1 1 5.625 -2.283 -5.703 0.00 0.00 0 +ATOM 62 H 1 1 6.378 -1.790 -5.300 0.00 0.00 0 +ATOM 63 H 1 1 4.834 -1.819 -5.291 0.00 0.00 0 +ATOM 64 O 1 1 3.372 -1.215 -4.708 0.00 0.00 0 +ATOM 65 H 1 1 2.498 -1.650 -4.895 0.00 0.00 0 +ATOM 66 H 1 1 3.564 -1.439 -3.733 0.00 0.00 0 +ATOM 67 O 1 1 6.185 -2.817 -1.113 0.00 0.00 0 +ATOM 68 H 1 1 6.216 -3.748 -1.356 0.00 0.00 0 +ATOM 69 H 1 1 5.795 -2.895 -0.258 0.00 0.00 0 +ATOM 70 O 1 1 3.693 -1.610 -2.009 0.00 0.00 0 +ATOM 71 H 1 1 4.521 -2.045 -1.640 0.00 0.00 0 +ATOM 72 H 1 1 3.767 -0.700 -1.578 0.00 0.00 0 +ATOM 73 O 1 1 -5.790 1.563 -5.419 0.00 0.00 0 +ATOM 74 H 1 1 -5.717 0.588 -5.156 0.00 0.00 0 +ATOM 75 H 1 1 -5.650 1.466 -6.364 0.00 0.00 0 +ATOM 76 O 1 1 -3.537 2.800 -4.346 0.00 0.00 0 +ATOM 77 H 1 1 -4.186 2.358 -4.862 0.00 0.00 0 +ATOM 78 H 1 1 -2.738 2.177 -4.614 0.00 0.00 0 +ATOM 79 O 1 1 -5.957 1.512 -1.126 0.00 0.00 0 +ATOM 80 H 1 1 -5.802 0.707 -1.714 0.00 0.00 0 +ATOM 81 H 1 1 -6.842 1.914 -1.513 0.00 0.00 0 +ATOM 82 O 1 1 -3.062 2.992 -1.744 0.00 0.00 0 +ATOM 83 H 1 1 -3.260 3.114 -2.685 0.00 0.00 0 +ATOM 84 H 1 1 -3.808 2.606 -1.270 0.00 0.00 0 +ATOM 85 O 1 1 -3.160 5.270 -5.182 0.00 0.00 0 +ATOM 86 H 1 1 -3.212 4.387 -4.778 0.00 0.00 0 +ATOM 87 H 1 1 -4.044 5.661 -4.872 0.00 0.00 0 +ATOM 88 O 1 1 -5.621 6.303 -4.768 0.00 0.00 0 +ATOM 89 H 1 1 -5.520 7.325 -4.946 0.00 0.00 0 +ATOM 90 H 1 1 -5.436 6.446 -3.776 0.00 0.00 0 +ATOM 91 O 1 1 -3.017 5.470 -0.787 0.00 0.00 0 +ATOM 92 H 1 1 -3.009 4.604 -1.221 0.00 0.00 0 +ATOM 93 H 1 1 -2.118 5.864 -1.036 0.00 0.00 0 +ATOM 94 O 1 1 -5.362 6.758 -2.125 0.00 0.00 0 +ATOM 95 H 1 1 -5.073 7.661 -1.935 0.00 0.00 0 +ATOM 96 H 1 1 -4.693 6.265 -1.597 0.00 0.00 0 +ATOM 97 O 1 1 -1.575 1.391 -5.353 0.00 0.00 0 +ATOM 98 H 1 1 -1.434 0.456 -4.961 0.00 0.00 0 +ATOM 99 H 1 1 -1.487 1.117 -6.316 0.00 0.00 0 +ATOM 100 O 1 1 0.857 2.469 -4.927 0.00 0.00 0 +ATOM 101 H 1 1 -0.116 2.241 -5.083 0.00 0.00 0 +ATOM 102 H 1 1 0.883 3.427 -5.223 0.00 0.00 0 +ATOM 103 O 1 1 -0.959 1.141 -1.451 0.00 0.00 0 +ATOM 104 H 1 1 -1.698 1.749 -1.721 0.00 0.00 0 +ATOM 105 H 1 1 -0.112 1.695 -1.624 0.00 0.00 0 +ATOM 106 O 1 1 1.367 2.318 -2.049 0.00 0.00 0 +ATOM 107 H 1 1 1.265 2.406 -3.073 0.00 0.00 0 +ATOM 108 H 1 1 1.503 3.263 -1.752 0.00 0.00 0 +ATOM 109 O 1 1 1.285 5.126 -5.325 0.00 0.00 0 +ATOM 110 H 1 1 0.588 5.718 -4.984 0.00 0.00 0 +ATOM 111 H 1 1 2.061 5.583 -5.033 0.00 0.00 0 +ATOM 112 O 1 1 -0.899 6.673 -4.479 0.00 0.00 0 +ATOM 113 H 1 1 -1.069 7.548 -4.736 0.00 0.00 0 +ATOM 114 H 1 1 -1.690 6.255 -4.839 0.00 0.00 0 +ATOM 115 O 1 1 1.454 4.824 -1.411 0.00 0.00 0 +ATOM 116 H 1 1 0.563 5.265 -1.591 0.00 0.00 0 +ATOM 117 H 1 1 1.400 4.904 -0.403 0.00 0.00 0 +ATOM 118 O 1 1 -0.629 6.406 -1.821 0.00 0.00 0 +ATOM 119 H 1 1 -0.775 7.439 -1.672 0.00 0.00 0 +ATOM 120 H 1 1 -0.723 6.464 -2.875 0.00 0.00 0 +ATOM 121 O 1 1 3.600 1.459 -5.372 0.00 0.00 0 +ATOM 122 H 1 1 3.635 0.496 -5.095 0.00 0.00 0 +ATOM 123 H 1 1 2.732 1.788 -5.185 0.00 0.00 0 +ATOM 124 O 1 1 5.590 2.985 -4.622 0.00 0.00 0 +ATOM 125 H 1 1 6.321 2.371 -4.920 0.00 0.00 0 +ATOM 126 H 1 1 4.841 2.400 -4.975 0.00 0.00 0 +ATOM 127 O 1 1 3.466 1.064 -1.047 0.00 0.00 0 +ATOM 128 H 1 1 2.588 1.335 -1.442 0.00 0.00 0 +ATOM 129 H 1 1 4.177 1.674 -1.562 0.00 0.00 0 +ATOM 130 O 1 1 5.289 2.472 -2.132 0.00 0.00 0 +ATOM 131 H 1 1 5.470 2.571 -3.156 0.00 0.00 0 +ATOM 132 H 1 1 5.454 3.420 -1.905 0.00 0.00 0 +ATOM 133 O 1 1 5.615 5.501 -5.478 0.00 0.00 0 +ATOM 134 H 1 1 6.433 5.815 -4.991 0.00 0.00 0 +ATOM 135 H 1 1 5.594 4.558 -5.169 0.00 0.00 0 +ATOM 136 O 1 1 3.422 6.788 -4.835 0.00 0.00 0 +ATOM 137 H 1 1 3.477 7.697 -5.148 0.00 0.00 0 +ATOM 138 H 1 1 4.235 6.388 -5.149 0.00 0.00 0 +ATOM 139 O 1 1 5.819 5.140 -1.519 0.00 0.00 0 +ATOM 140 H 1 1 6.458 5.906 -1.668 0.00 0.00 0 +ATOM 141 H 1 1 5.058 5.655 -1.759 0.00 0.00 0 +ATOM 142 O 1 1 3.527 6.271 -1.999 0.00 0.00 0 +ATOM 143 H 1 1 2.772 5.754 -1.632 0.00 0.00 0 +ATOM 144 H 1 1 3.414 6.289 -2.965 0.00 0.00 0 +ATOM 145 O 1 1 -5.625 -6.926 1.063 0.00 0.00 0 +ATOM 146 H 1 1 -6.446 -6.416 1.353 0.00 0.00 0 +ATOM 147 H 1 1 -5.815 -7.770 1.582 0.00 0.00 0 +ATOM 148 O 1 1 -3.344 -4.974 1.694 0.00 0.00 0 +ATOM 149 H 1 1 -4.069 -5.497 1.384 0.00 0.00 0 +ATOM 150 H 1 1 -2.677 -5.697 1.562 0.00 0.00 0 +ATOM 151 O 1 1 -5.336 -6.403 5.204 0.00 0.00 0 +ATOM 152 H 1 1 -5.312 -6.496 6.139 0.00 0.00 0 +ATOM 153 H 1 1 -6.234 -5.947 5.188 0.00 0.00 0 +ATOM 154 O 1 1 -3.237 -4.849 4.306 0.00 0.00 0 +ATOM 155 H 1 1 -3.355 -4.777 3.341 0.00 0.00 0 +ATOM 156 H 1 1 -4.125 -5.247 4.523 0.00 0.00 0 +ATOM 157 O 1 1 -3.622 -2.308 1.160 0.00 0.00 0 +ATOM 158 H 1 1 -3.393 -3.234 1.402 0.00 0.00 0 +ATOM 159 H 1 1 -3.006 -1.853 1.752 0.00 0.00 0 +ATOM 160 O 1 1 -5.983 -1.506 1.898 0.00 0.00 0 +ATOM 161 H 1 1 -5.282 -1.930 1.382 0.00 0.00 0 +ATOM 162 H 1 1 -5.797 -0.560 1.594 0.00 0.00 0 +ATOM 163 O 1 1 -3.459 -2.449 5.427 0.00 0.00 0 +ATOM 164 H 1 1 -3.293 -3.354 5.010 0.00 0.00 0 +ATOM 165 H 1 1 -2.578 -2.077 5.393 0.00 0.00 0 +ATOM 166 O 1 1 -5.876 -1.542 4.636 0.00 0.00 0 +ATOM 167 H 1 1 -5.720 -1.624 3.683 0.00 0.00 0 +ATOM 168 H 1 1 -5.052 -1.883 5.004 0.00 0.00 0 +ATOM 169 O 1 1 -1.258 -6.610 1.284 0.00 0.00 0 +ATOM 170 H 1 1 -0.340 -6.259 1.509 0.00 0.00 0 +ATOM 171 H 1 1 -1.197 -7.531 1.616 0.00 0.00 0 +ATOM 172 O 1 1 1.168 -5.317 1.810 0.00 0.00 0 +ATOM 173 H 1 1 1.067 -5.309 2.775 0.00 0.00 0 +ATOM 174 H 1 1 1.971 -5.801 1.725 0.00 0.00 0 +ATOM 175 O 1 1 -1.211 -6.199 5.273 0.00 0.00 0 +ATOM 176 H 1 1 -2.082 -5.816 4.896 0.00 0.00 0 +ATOM 177 H 1 1 -1.299 -7.193 5.146 0.00 0.00 0 +ATOM 178 O 1 1 1.176 -5.178 4.596 0.00 0.00 0 +ATOM 179 H 1 1 0.292 -5.465 4.888 0.00 0.00 0 +ATOM 180 H 1 1 1.051 -4.279 5.004 0.00 0.00 0 +ATOM 181 O 1 1 0.876 -2.570 1.251 0.00 0.00 0 +ATOM 182 H 1 1 0.932 -2.740 0.311 0.00 0.00 0 +ATOM 183 H 1 1 0.861 -3.484 1.466 0.00 0.00 0 +ATOM 184 O 1 1 -1.367 -1.462 2.220 0.00 0.00 0 +ATOM 185 H 1 1 -0.529 -1.962 2.003 0.00 0.00 0 +ATOM 186 H 1 1 -1.196 -0.522 1.894 0.00 0.00 0 +ATOM 187 O 1 1 0.832 -2.849 5.565 0.00 0.00 0 +ATOM 188 H 1 1 -0.047 -2.417 5.285 0.00 0.00 0 +ATOM 189 H 1 1 1.516 -2.168 5.205 0.00 0.00 0 +ATOM 190 O 1 1 -1.012 -1.331 4.835 0.00 0.00 0 +ATOM 191 H 1 1 -1.146 -1.341 3.837 0.00 0.00 0 +ATOM 192 H 1 1 -1.109 -0.375 5.013 0.00 0.00 0 +ATOM 193 O 1 1 3.429 -6.908 1.431 0.00 0.00 0 +ATOM 194 H 1 1 4.283 -6.637 1.818 0.00 0.00 0 +ATOM 195 H 1 1 3.480 -7.794 1.748 0.00 0.00 0 +ATOM 196 O 1 1 5.615 -5.618 2.222 0.00 0.00 0 +ATOM 197 H 1 1 5.792 -5.541 3.219 0.00 0.00 0 +ATOM 198 H 1 1 5.507 -4.660 2.012 0.00 0.00 0 +ATOM 199 O 1 1 3.381 -6.290 5.252 0.00 0.00 0 +ATOM 200 H 1 1 2.525 -5.854 5.004 0.00 0.00 0 +ATOM 201 H 1 1 3.085 -7.159 4.909 0.00 0.00 0 +ATOM 202 O 1 1 5.746 -5.203 4.751 0.00 0.00 0 +ATOM 203 H 1 1 4.944 -5.714 4.963 0.00 0.00 0 +ATOM 204 H 1 1 5.358 -4.288 4.919 0.00 0.00 0 +ATOM 205 O 1 1 5.270 -2.944 1.315 0.00 0.00 0 +ATOM 206 H 1 1 6.036 -2.367 1.626 0.00 0.00 0 +ATOM 207 H 1 1 4.524 -2.321 1.317 0.00 0.00 0 +ATOM 208 O 1 1 3.093 -1.352 2.029 0.00 0.00 0 +ATOM 209 H 1 1 2.259 -1.740 1.756 0.00 0.00 0 +ATOM 210 H 1 1 2.966 -1.332 3.025 0.00 0.00 0 +ATOM 211 O 1 1 5.220 -2.550 5.089 0.00 0.00 0 +ATOM 212 H 1 1 5.320 -2.479 6.104 0.00 0.00 0 +ATOM 213 H 1 1 6.207 -2.286 4.911 0.00 0.00 0 +ATOM 214 O 1 1 2.920 -1.171 4.665 0.00 0.00 0 +ATOM 215 H 1 1 3.799 -1.600 4.848 0.00 0.00 0 +ATOM 216 H 1 1 3.134 -0.274 4.953 0.00 0.00 0 +ATOM 217 O 1 1 -5.553 1.124 1.333 0.00 0.00 0 +ATOM 218 H 1 1 -5.725 1.187 0.357 0.00 0.00 0 +ATOM 219 H 1 1 -6.250 1.713 1.576 0.00 0.00 0 +ATOM 220 O 1 1 -3.374 2.455 2.223 0.00 0.00 0 +ATOM 221 H 1 1 -4.156 1.963 1.853 0.00 0.00 0 +ATOM 222 H 1 1 -2.672 1.935 1.753 0.00 0.00 0 +ATOM 223 O 1 1 -5.623 1.137 5.385 0.00 0.00 0 +ATOM 224 H 1 1 -5.745 0.269 5.004 0.00 0.00 0 +ATOM 225 H 1 1 -6.474 1.617 5.143 0.00 0.00 0 +ATOM 226 O 1 1 -3.549 2.964 4.755 0.00 0.00 0 +ATOM 227 H 1 1 -3.434 2.782 3.755 0.00 0.00 0 +ATOM 228 H 1 1 -4.382 2.348 4.909 0.00 0.00 0 +ATOM 229 O 1 1 -3.396 5.160 1.801 0.00 0.00 0 +ATOM 230 H 1 1 -3.181 5.189 0.847 0.00 0.00 0 +ATOM 231 H 1 1 -3.458 4.214 1.968 0.00 0.00 0 +ATOM 232 O 1 1 -5.855 6.304 2.217 0.00 0.00 0 +ATOM 233 H 1 1 -5.036 5.800 2.101 0.00 0.00 0 +ATOM 234 H 1 1 -5.768 6.327 3.149 0.00 0.00 0 +ATOM 235 O 1 1 -3.165 5.472 5.599 0.00 0.00 0 +ATOM 236 H 1 1 -3.180 5.395 6.600 0.00 0.00 0 +ATOM 237 H 1 1 -3.216 4.528 5.289 0.00 0.00 0 +ATOM 238 O 1 1 -5.530 6.547 4.786 0.00 0.00 0 +ATOM 239 H 1 1 -5.489 7.547 5.005 0.00 0.00 0 +ATOM 240 H 1 1 -4.734 6.251 5.232 0.00 0.00 0 +ATOM 241 O 1 1 -1.191 0.869 1.202 0.00 0.00 0 +ATOM 242 H 1 1 -1.177 0.795 0.202 0.00 0.00 0 +ATOM 243 H 1 1 -0.448 1.520 1.299 0.00 0.00 0 +ATOM 244 O 1 1 0.851 2.337 1.893 0.00 0.00 0 +ATOM 245 H 1 1 0.827 2.261 2.894 0.00 0.00 0 +ATOM 246 H 1 1 1.740 1.868 1.867 0.00 0.00 0 +ATOM 247 O 1 1 -1.447 1.276 5.233 0.00 0.00 0 +ATOM 248 H 1 1 -2.156 1.970 5.220 0.00 0.00 0 +ATOM 249 H 1 1 -0.672 1.824 5.057 0.00 0.00 0 +ATOM 250 O 1 1 0.923 2.613 4.521 0.00 0.00 0 +ATOM 251 H 1 1 0.957 3.566 4.747 0.00 0.00 0 +ATOM 252 H 1 1 1.800 2.395 4.914 0.00 0.00 0 +ATOM 253 O 1 1 1.111 5.061 1.215 0.00 0.00 0 +ATOM 254 H 1 1 1.017 4.150 1.573 0.00 0.00 0 +ATOM 255 H 1 1 0.345 5.511 1.562 0.00 0.00 0 +ATOM 256 O 1 1 -1.249 6.555 2.180 0.00 0.00 0 +ATOM 257 H 1 1 -2.073 6.039 2.262 0.00 0.00 0 +ATOM 258 H 1 1 -1.049 6.571 3.191 0.00 0.00 0 +ATOM 259 O 1 1 1.177 5.049 5.325 0.00 0.00 0 +ATOM 260 H 1 1 1.230 5.079 6.333 0.00 0.00 0 +ATOM 261 H 1 1 1.904 5.680 5.037 0.00 0.00 0 +ATOM 262 O 1 1 -1.080 6.729 4.627 0.00 0.00 0 +ATOM 263 H 1 1 -1.957 6.369 5.031 0.00 0.00 0 +ATOM 264 H 1 1 -0.537 5.903 4.856 0.00 0.00 0 +ATOM 265 O 1 1 3.555 1.266 1.493 0.00 0.00 0 +ATOM 266 H 1 1 3.584 1.163 0.463 0.00 0.00 0 +ATOM 267 H 1 1 3.506 0.283 1.732 0.00 0.00 0 +ATOM 268 O 1 1 5.824 2.441 2.204 0.00 0.00 0 +ATOM 269 H 1 1 4.939 1.996 2.016 0.00 0.00 0 +ATOM 270 H 1 1 5.602 3.232 1.612 0.00 0.00 0 +ATOM 271 O 1 1 3.431 1.739 5.374 0.00 0.00 0 +ATOM 272 H 1 1 3.622 1.686 6.356 0.00 0.00 0 +ATOM 273 H 1 1 4.272 2.225 5.029 0.00 0.00 0 +ATOM 274 O 1 1 5.763 2.671 4.620 0.00 0.00 0 +ATOM 275 H 1 1 5.883 2.600 3.595 0.00 0.00 0 +ATOM 276 H 1 1 5.750 3.649 4.740 0.00 0.00 0 +ATOM 277 O 1 1 5.671 4.844 0.942 0.00 0.00 0 +ATOM 278 H 1 1 5.773 4.845 -0.089 0.00 0.00 0 +ATOM 279 H 1 1 6.431 5.398 1.317 0.00 0.00 0 +ATOM 280 O 1 1 3.561 6.094 1.903 0.00 0.00 0 +ATOM 281 H 1 1 2.696 5.673 1.568 0.00 0.00 0 +ATOM 282 H 1 1 4.290 5.535 1.481 0.00 0.00 0 +ATOM 283 O 1 1 5.535 5.759 5.291 0.00 0.00 0 +ATOM 284 H 1 1 5.666 5.658 6.283 0.00 0.00 0 +ATOM 285 H 1 1 6.384 6.163 5.089 0.00 0.00 0 +ATOM 286 O 1 1 3.243 6.593 4.515 0.00 0.00 0 +ATOM 287 H 1 1 3.363 6.380 3.588 0.00 0.00 0 +ATOM 288 H 1 1 4.124 6.232 4.781 0.00 0.00 0 +END +TITLE Step: 720 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.331 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.300 -6.724 -5.573 0.00 0.00 0 +ATOM 2 H 1 1 -4.622 -6.010 -5.289 0.00 0.00 0 +ATOM 3 H 1 1 -6.086 -6.315 -5.238 0.00 0.00 0 +ATOM 4 O 1 1 -3.535 -5.038 -4.655 0.00 0.00 0 +ATOM 5 H 1 1 -3.258 -4.807 -3.767 0.00 0.00 0 +ATOM 6 H 1 1 -3.565 -4.090 -4.937 0.00 0.00 0 +ATOM 7 O 1 1 -5.167 -6.296 -1.296 0.00 0.00 0 +ATOM 8 H 1 1 -6.112 -5.998 -1.487 0.00 0.00 0 +ATOM 9 H 1 1 -5.328 -6.543 -0.375 0.00 0.00 0 +ATOM 10 O 1 1 -3.115 -4.952 -2.069 0.00 0.00 0 +ATOM 11 H 1 1 -3.880 -5.447 -1.725 0.00 0.00 0 +ATOM 12 H 1 1 -3.462 -4.021 -1.878 0.00 0.00 0 +ATOM 13 O 1 1 -3.622 -2.373 -5.363 0.00 0.00 0 +ATOM 14 H 1 1 -2.737 -1.998 -5.162 0.00 0.00 0 +ATOM 15 H 1 1 -3.616 -2.363 -6.351 0.00 0.00 0 +ATOM 16 O 1 1 -5.877 -1.064 -4.675 0.00 0.00 0 +ATOM 17 H 1 1 -5.013 -1.536 -4.824 0.00 0.00 0 +ATOM 18 H 1 1 -5.838 -0.925 -3.661 0.00 0.00 0 +ATOM 19 O 1 1 -3.645 -2.436 -1.371 0.00 0.00 0 +ATOM 20 H 1 1 -2.739 -2.047 -1.477 0.00 0.00 0 +ATOM 21 H 1 1 -3.647 -2.366 -0.366 0.00 0.00 0 +ATOM 22 O 1 1 -5.780 -0.953 -2.023 0.00 0.00 0 +ATOM 23 H 1 1 -5.010 -1.408 -1.679 0.00 0.00 0 +ATOM 24 H 1 1 -6.488 -1.554 -1.650 0.00 0.00 0 +ATOM 25 O 1 1 -1.320 -6.564 -5.518 0.00 0.00 0 +ATOM 26 H 1 1 -2.132 -6.101 -5.286 0.00 0.00 0 +ATOM 27 H 1 1 -1.168 -6.244 -6.425 0.00 0.00 0 +ATOM 28 O 1 1 1.057 -5.368 -4.661 0.00 0.00 0 +ATOM 29 H 1 1 0.178 -5.866 -4.726 0.00 0.00 0 +ATOM 30 H 1 1 1.220 -5.336 -3.652 0.00 0.00 0 +ATOM 31 O 1 1 -1.071 -6.701 -1.355 0.00 0.00 0 +ATOM 32 H 1 1 -1.778 -6.053 -1.583 0.00 0.00 0 +ATOM 33 H 1 1 -1.163 -6.658 -0.382 0.00 0.00 0 +ATOM 34 O 1 1 1.365 -5.293 -2.088 0.00 0.00 0 +ATOM 35 H 1 1 0.700 -5.819 -1.639 0.00 0.00 0 +ATOM 36 H 1 1 2.257 -5.703 -1.726 0.00 0.00 0 +ATOM 37 O 1 1 1.031 -2.551 -5.253 0.00 0.00 0 +ATOM 38 H 1 1 1.031 -3.496 -5.005 0.00 0.00 0 +ATOM 39 H 1 1 0.893 -2.680 -6.257 0.00 0.00 0 +ATOM 40 O 1 1 -1.396 -1.108 -4.518 0.00 0.00 0 +ATOM 41 H 1 1 -0.457 -1.516 -4.622 0.00 0.00 0 +ATOM 42 H 1 1 -1.436 -1.213 -3.538 0.00 0.00 0 +ATOM 43 O 1 1 1.348 -2.765 -1.283 0.00 0.00 0 +ATOM 44 H 1 1 1.416 -3.697 -1.638 0.00 0.00 0 +ATOM 45 H 1 1 2.242 -2.498 -1.530 0.00 0.00 0 +ATOM 46 O 1 1 -1.042 -1.580 -1.820 0.00 0.00 0 +ATOM 47 H 1 1 -0.170 -1.977 -1.727 0.00 0.00 0 +ATOM 48 H 1 1 -0.937 -0.643 -1.573 0.00 0.00 0 +ATOM 49 O 1 1 3.541 -6.158 -5.522 0.00 0.00 0 +ATOM 50 H 1 1 2.607 -5.984 -5.223 0.00 0.00 0 +ATOM 51 H 1 1 3.469 -6.139 -6.482 0.00 0.00 0 +ATOM 52 O 1 1 6.067 -5.314 -4.692 0.00 0.00 0 +ATOM 53 H 1 1 5.210 -5.658 -4.884 0.00 0.00 0 +ATOM 54 H 1 1 6.020 -4.431 -5.034 0.00 0.00 0 +ATOM 55 O 1 1 3.337 -6.643 -1.213 0.00 0.00 0 +ATOM 56 H 1 1 3.274 -7.621 -1.565 0.00 0.00 0 +ATOM 57 H 1 1 3.297 -6.779 -0.249 0.00 0.00 0 +ATOM 58 O 1 1 5.955 -5.493 -1.975 0.00 0.00 0 +ATOM 59 H 1 1 5.878 -5.344 -2.949 0.00 0.00 0 +ATOM 60 H 1 1 5.146 -5.923 -1.726 0.00 0.00 0 +ATOM 61 O 1 1 5.631 -2.279 -5.711 0.00 0.00 0 +ATOM 62 H 1 1 6.418 -1.814 -5.267 0.00 0.00 0 +ATOM 63 H 1 1 4.759 -1.786 -5.334 0.00 0.00 0 +ATOM 64 O 1 1 3.367 -1.210 -4.702 0.00 0.00 0 +ATOM 65 H 1 1 2.505 -1.615 -4.797 0.00 0.00 0 +ATOM 66 H 1 1 3.499 -1.498 -3.745 0.00 0.00 0 +ATOM 67 O 1 1 6.194 -2.825 -1.109 0.00 0.00 0 +ATOM 68 H 1 1 6.191 -3.831 -1.342 0.00 0.00 0 +ATOM 69 H 1 1 5.708 -2.920 -0.183 0.00 0.00 0 +ATOM 70 O 1 1 3.674 -1.584 -2.028 0.00 0.00 0 +ATOM 71 H 1 1 4.498 -2.077 -1.630 0.00 0.00 0 +ATOM 72 H 1 1 3.749 -0.697 -1.583 0.00 0.00 0 +ATOM 73 O 1 1 -5.797 1.565 -5.414 0.00 0.00 0 +ATOM 74 H 1 1 -5.728 0.613 -5.158 0.00 0.00 0 +ATOM 75 H 1 1 -5.632 1.417 -6.350 0.00 0.00 0 +ATOM 76 O 1 1 -3.509 2.809 -4.349 0.00 0.00 0 +ATOM 77 H 1 1 -4.162 2.261 -4.838 0.00 0.00 0 +ATOM 78 H 1 1 -2.733 2.264 -4.613 0.00 0.00 0 +ATOM 79 O 1 1 -5.959 1.509 -1.130 0.00 0.00 0 +ATOM 80 H 1 1 -5.801 0.673 -1.649 0.00 0.00 0 +ATOM 81 H 1 1 -6.819 1.932 -1.472 0.00 0.00 0 +ATOM 82 O 1 1 -3.067 2.994 -1.746 0.00 0.00 0 +ATOM 83 H 1 1 -3.298 3.149 -2.726 0.00 0.00 0 +ATOM 84 H 1 1 -3.816 2.654 -1.286 0.00 0.00 0 +ATOM 85 O 1 1 -3.157 5.273 -5.172 0.00 0.00 0 +ATOM 86 H 1 1 -3.182 4.361 -4.824 0.00 0.00 0 +ATOM 87 H 1 1 -4.076 5.639 -4.880 0.00 0.00 0 +ATOM 88 O 1 1 -5.624 6.306 -4.775 0.00 0.00 0 +ATOM 89 H 1 1 -5.543 7.288 -4.942 0.00 0.00 0 +ATOM 90 H 1 1 -5.438 6.388 -3.757 0.00 0.00 0 +ATOM 91 O 1 1 -3.015 5.467 -0.799 0.00 0.00 0 +ATOM 92 H 1 1 -2.991 4.599 -1.211 0.00 0.00 0 +ATOM 93 H 1 1 -2.159 5.828 -1.037 0.00 0.00 0 +ATOM 94 O 1 1 -5.366 6.753 -2.110 0.00 0.00 0 +ATOM 95 H 1 1 -5.172 7.684 -1.932 0.00 0.00 0 +ATOM 96 H 1 1 -4.734 6.272 -1.608 0.00 0.00 0 +ATOM 97 O 1 1 -1.576 1.387 -5.342 0.00 0.00 0 +ATOM 98 H 1 1 -1.438 0.512 -4.935 0.00 0.00 0 +ATOM 99 H 1 1 -1.456 1.100 -6.258 0.00 0.00 0 +ATOM 100 O 1 1 0.853 2.481 -4.924 0.00 0.00 0 +ATOM 101 H 1 1 -0.087 2.273 -5.097 0.00 0.00 0 +ATOM 102 H 1 1 0.851 3.373 -5.244 0.00 0.00 0 +ATOM 103 O 1 1 -0.980 1.151 -1.448 0.00 0.00 0 +ATOM 104 H 1 1 -1.664 1.745 -1.722 0.00 0.00 0 +ATOM 105 H 1 1 -0.154 1.696 -1.645 0.00 0.00 0 +ATOM 106 O 1 1 1.367 2.311 -2.063 0.00 0.00 0 +ATOM 107 H 1 1 1.321 2.389 -3.034 0.00 0.00 0 +ATOM 108 H 1 1 1.518 3.265 -1.769 0.00 0.00 0 +ATOM 109 O 1 1 1.287 5.131 -5.337 0.00 0.00 0 +ATOM 110 H 1 1 0.545 5.721 -4.909 0.00 0.00 0 +ATOM 111 H 1 1 2.039 5.609 -5.037 0.00 0.00 0 +ATOM 112 O 1 1 -0.906 6.671 -4.483 0.00 0.00 0 +ATOM 113 H 1 1 -1.046 7.623 -4.758 0.00 0.00 0 +ATOM 114 H 1 1 -1.746 6.191 -4.861 0.00 0.00 0 +ATOM 115 O 1 1 1.458 4.828 -1.414 0.00 0.00 0 +ATOM 116 H 1 1 0.584 5.290 -1.632 0.00 0.00 0 +ATOM 117 H 1 1 1.376 4.956 -0.385 0.00 0.00 0 +ATOM 118 O 1 1 -0.618 6.413 -1.846 0.00 0.00 0 +ATOM 119 H 1 1 -0.750 7.395 -1.701 0.00 0.00 0 +ATOM 120 H 1 1 -0.741 6.511 -2.865 0.00 0.00 0 +ATOM 121 O 1 1 3.603 1.447 -5.364 0.00 0.00 0 +ATOM 122 H 1 1 3.641 0.561 -5.035 0.00 0.00 0 +ATOM 123 H 1 1 2.700 1.742 -5.183 0.00 0.00 0 +ATOM 124 O 1 1 5.586 2.980 -4.618 0.00 0.00 0 +ATOM 125 H 1 1 6.353 2.402 -4.905 0.00 0.00 0 +ATOM 126 H 1 1 4.832 2.393 -4.979 0.00 0.00 0 +ATOM 127 O 1 1 3.463 1.068 -1.045 0.00 0.00 0 +ATOM 128 H 1 1 2.603 1.305 -1.476 0.00 0.00 0 +ATOM 129 H 1 1 4.149 1.618 -1.517 0.00 0.00 0 +ATOM 130 O 1 1 5.305 2.455 -2.135 0.00 0.00 0 +ATOM 131 H 1 1 5.476 2.595 -3.122 0.00 0.00 0 +ATOM 132 H 1 1 5.499 3.393 -1.914 0.00 0.00 0 +ATOM 133 O 1 1 5.618 5.497 -5.471 0.00 0.00 0 +ATOM 134 H 1 1 6.443 5.824 -4.962 0.00 0.00 0 +ATOM 135 H 1 1 5.680 4.534 -5.103 0.00 0.00 0 +ATOM 136 O 1 1 3.439 6.792 -4.812 0.00 0.00 0 +ATOM 137 H 1 1 3.440 7.698 -5.113 0.00 0.00 0 +ATOM 138 H 1 1 4.301 6.349 -5.156 0.00 0.00 0 +ATOM 139 O 1 1 5.812 5.131 -1.517 0.00 0.00 0 +ATOM 140 H 1 1 6.468 5.846 -1.682 0.00 0.00 0 +ATOM 141 H 1 1 5.042 5.674 -1.823 0.00 0.00 0 +ATOM 142 O 1 1 3.535 6.273 -2.001 0.00 0.00 0 +ATOM 143 H 1 1 2.790 5.742 -1.704 0.00 0.00 0 +ATOM 144 H 1 1 3.404 6.328 -2.964 0.00 0.00 0 +ATOM 145 O 1 1 -5.624 -6.908 1.076 0.00 0.00 0 +ATOM 146 H 1 1 -6.408 -6.418 1.372 0.00 0.00 0 +ATOM 147 H 1 1 -5.774 -7.751 1.586 0.00 0.00 0 +ATOM 148 O 1 1 -3.351 -4.980 1.682 0.00 0.00 0 +ATOM 149 H 1 1 -4.089 -5.496 1.394 0.00 0.00 0 +ATOM 150 H 1 1 -2.660 -5.711 1.511 0.00 0.00 0 +ATOM 151 O 1 1 -5.326 -6.410 5.201 0.00 0.00 0 +ATOM 152 H 1 1 -5.255 -6.471 6.214 0.00 0.00 0 +ATOM 153 H 1 1 -6.218 -5.971 5.224 0.00 0.00 0 +ATOM 154 O 1 1 -3.227 -4.862 4.308 0.00 0.00 0 +ATOM 155 H 1 1 -3.331 -4.707 3.304 0.00 0.00 0 +ATOM 156 H 1 1 -4.122 -5.287 4.498 0.00 0.00 0 +ATOM 157 O 1 1 -3.620 -2.290 1.159 0.00 0.00 0 +ATOM 158 H 1 1 -3.369 -3.208 1.433 0.00 0.00 0 +ATOM 159 H 1 1 -2.964 -1.798 1.739 0.00 0.00 0 +ATOM 160 O 1 1 -5.984 -1.502 1.885 0.00 0.00 0 +ATOM 161 H 1 1 -5.219 -1.962 1.347 0.00 0.00 0 +ATOM 162 H 1 1 -5.771 -0.515 1.669 0.00 0.00 0 +ATOM 163 O 1 1 -3.458 -2.437 5.421 0.00 0.00 0 +ATOM 164 H 1 1 -3.311 -3.309 5.072 0.00 0.00 0 +ATOM 165 H 1 1 -2.528 -2.095 5.402 0.00 0.00 0 +ATOM 166 O 1 1 -5.882 -1.532 4.648 0.00 0.00 0 +ATOM 167 H 1 1 -5.709 -1.608 3.683 0.00 0.00 0 +ATOM 168 H 1 1 -5.070 -1.843 5.004 0.00 0.00 0 +ATOM 169 O 1 1 -1.244 -6.594 1.269 0.00 0.00 0 +ATOM 170 H 1 1 -0.367 -6.275 1.514 0.00 0.00 0 +ATOM 171 H 1 1 -1.201 -7.523 1.637 0.00 0.00 0 +ATOM 172 O 1 1 1.182 -5.318 1.800 0.00 0.00 0 +ATOM 173 H 1 1 1.107 -5.250 2.773 0.00 0.00 0 +ATOM 174 H 1 1 2.008 -5.775 1.683 0.00 0.00 0 +ATOM 175 O 1 1 -1.209 -6.206 5.284 0.00 0.00 0 +ATOM 176 H 1 1 -2.060 -5.843 4.845 0.00 0.00 0 +ATOM 177 H 1 1 -1.249 -7.144 5.087 0.00 0.00 0 +ATOM 178 O 1 1 1.170 -5.185 4.582 0.00 0.00 0 +ATOM 179 H 1 1 0.261 -5.503 4.882 0.00 0.00 0 +ATOM 180 H 1 1 1.074 -4.275 4.981 0.00 0.00 0 +ATOM 181 O 1 1 0.879 -2.564 1.247 0.00 0.00 0 +ATOM 182 H 1 1 1.013 -2.778 0.320 0.00 0.00 0 +ATOM 183 H 1 1 0.813 -3.580 1.495 0.00 0.00 0 +ATOM 184 O 1 1 -1.369 -1.459 2.225 0.00 0.00 0 +ATOM 185 H 1 1 -0.492 -1.926 1.905 0.00 0.00 0 +ATOM 186 H 1 1 -1.154 -0.521 1.916 0.00 0.00 0 +ATOM 187 O 1 1 0.844 -2.848 5.571 0.00 0.00 0 +ATOM 188 H 1 1 -0.001 -2.446 5.303 0.00 0.00 0 +ATOM 189 H 1 1 1.477 -2.202 5.195 0.00 0.00 0 +ATOM 190 O 1 1 -1.026 -1.343 4.812 0.00 0.00 0 +ATOM 191 H 1 1 -1.274 -1.367 3.876 0.00 0.00 0 +ATOM 192 H 1 1 -1.107 -0.409 4.993 0.00 0.00 0 +ATOM 193 O 1 1 3.425 -6.914 1.428 0.00 0.00 0 +ATOM 194 H 1 1 4.257 -6.626 1.780 0.00 0.00 0 +ATOM 195 H 1 1 3.488 -7.852 1.743 0.00 0.00 0 +ATOM 196 O 1 1 5.617 -5.622 2.217 0.00 0.00 0 +ATOM 197 H 1 1 5.720 -5.490 3.205 0.00 0.00 0 +ATOM 198 H 1 1 5.500 -4.671 2.035 0.00 0.00 0 +ATOM 199 O 1 1 3.387 -6.284 5.248 0.00 0.00 0 +ATOM 200 H 1 1 2.500 -5.814 4.881 0.00 0.00 0 +ATOM 201 H 1 1 3.124 -7.136 4.921 0.00 0.00 0 +ATOM 202 O 1 1 5.741 -5.218 4.761 0.00 0.00 0 +ATOM 203 H 1 1 4.923 -5.779 5.031 0.00 0.00 0 +ATOM 204 H 1 1 5.381 -4.308 4.917 0.00 0.00 0 +ATOM 205 O 1 1 5.257 -2.944 1.315 0.00 0.00 0 +ATOM 206 H 1 1 5.977 -2.426 1.713 0.00 0.00 0 +ATOM 207 H 1 1 4.521 -2.318 1.294 0.00 0.00 0 +ATOM 208 O 1 1 3.098 -1.363 2.017 0.00 0.00 0 +ATOM 209 H 1 1 2.213 -1.747 1.761 0.00 0.00 0 +ATOM 210 H 1 1 2.931 -1.311 2.964 0.00 0.00 0 +ATOM 211 O 1 1 5.226 -2.548 5.103 0.00 0.00 0 +ATOM 212 H 1 1 5.322 -2.441 6.035 0.00 0.00 0 +ATOM 213 H 1 1 6.151 -2.279 4.906 0.00 0.00 0 +ATOM 214 O 1 1 2.921 -1.165 4.663 0.00 0.00 0 +ATOM 215 H 1 1 3.805 -1.627 4.850 0.00 0.00 0 +ATOM 216 H 1 1 3.171 -0.285 4.935 0.00 0.00 0 +ATOM 217 O 1 1 -5.555 1.113 1.350 0.00 0.00 0 +ATOM 218 H 1 1 -5.693 1.217 0.334 0.00 0.00 0 +ATOM 219 H 1 1 -6.349 1.709 1.602 0.00 0.00 0 +ATOM 220 O 1 1 -3.373 2.454 2.231 0.00 0.00 0 +ATOM 221 H 1 1 -4.147 1.938 1.879 0.00 0.00 0 +ATOM 222 H 1 1 -2.690 1.966 1.785 0.00 0.00 0 +ATOM 223 O 1 1 -5.626 1.144 5.387 0.00 0.00 0 +ATOM 224 H 1 1 -5.741 0.245 5.054 0.00 0.00 0 +ATOM 225 H 1 1 -6.451 1.649 5.077 0.00 0.00 0 +ATOM 226 O 1 1 -3.557 2.960 4.756 0.00 0.00 0 +ATOM 227 H 1 1 -3.434 2.794 3.820 0.00 0.00 0 +ATOM 228 H 1 1 -4.328 2.315 4.939 0.00 0.00 0 +ATOM 229 O 1 1 -3.394 5.164 1.820 0.00 0.00 0 +ATOM 230 H 1 1 -3.147 5.219 0.822 0.00 0.00 0 +ATOM 231 H 1 1 -3.387 4.181 1.926 0.00 0.00 0 +ATOM 232 O 1 1 -5.865 6.293 2.203 0.00 0.00 0 +ATOM 233 H 1 1 -5.023 5.799 2.105 0.00 0.00 0 +ATOM 234 H 1 1 -5.808 6.305 3.225 0.00 0.00 0 +ATOM 235 O 1 1 -3.163 5.479 5.602 0.00 0.00 0 +ATOM 236 H 1 1 -3.212 5.343 6.618 0.00 0.00 0 +ATOM 237 H 1 1 -3.249 4.522 5.257 0.00 0.00 0 +ATOM 238 O 1 1 -5.524 6.561 4.783 0.00 0.00 0 +ATOM 239 H 1 1 -5.513 7.484 4.984 0.00 0.00 0 +ATOM 240 H 1 1 -4.611 6.310 5.196 0.00 0.00 0 +ATOM 241 O 1 1 -1.199 0.877 1.212 0.00 0.00 0 +ATOM 242 H 1 1 -1.182 0.804 0.252 0.00 0.00 0 +ATOM 243 H 1 1 -0.487 1.446 1.303 0.00 0.00 0 +ATOM 244 O 1 1 0.858 2.331 1.882 0.00 0.00 0 +ATOM 245 H 1 1 0.817 2.208 2.944 0.00 0.00 0 +ATOM 246 H 1 1 1.704 1.952 1.819 0.00 0.00 0 +ATOM 247 O 1 1 -1.439 1.284 5.245 0.00 0.00 0 +ATOM 248 H 1 1 -2.123 1.993 5.170 0.00 0.00 0 +ATOM 249 H 1 1 -0.657 1.806 5.025 0.00 0.00 0 +ATOM 250 O 1 1 0.918 2.592 4.530 0.00 0.00 0 +ATOM 251 H 1 1 1.016 3.579 4.766 0.00 0.00 0 +ATOM 252 H 1 1 1.786 2.366 4.901 0.00 0.00 0 +ATOM 253 O 1 1 1.113 5.056 1.226 0.00 0.00 0 +ATOM 254 H 1 1 0.981 4.131 1.575 0.00 0.00 0 +ATOM 255 H 1 1 0.386 5.546 1.617 0.00 0.00 0 +ATOM 256 O 1 1 -1.256 6.557 2.177 0.00 0.00 0 +ATOM 257 H 1 1 -2.083 6.039 2.221 0.00 0.00 0 +ATOM 258 H 1 1 -1.026 6.580 3.228 0.00 0.00 0 +ATOM 259 O 1 1 1.177 5.058 5.311 0.00 0.00 0 +ATOM 260 H 1 1 1.203 5.155 6.322 0.00 0.00 0 +ATOM 261 H 1 1 1.843 5.712 5.015 0.00 0.00 0 +ATOM 262 O 1 1 -1.091 6.726 4.631 0.00 0.00 0 +ATOM 263 H 1 1 -1.992 6.380 5.039 0.00 0.00 0 +ATOM 264 H 1 1 -0.604 5.958 4.808 0.00 0.00 0 +ATOM 265 O 1 1 3.558 1.254 1.490 0.00 0.00 0 +ATOM 266 H 1 1 3.597 1.188 0.423 0.00 0.00 0 +ATOM 267 H 1 1 3.492 0.257 1.681 0.00 0.00 0 +ATOM 268 O 1 1 5.828 2.448 2.186 0.00 0.00 0 +ATOM 269 H 1 1 4.952 1.972 2.014 0.00 0.00 0 +ATOM 270 H 1 1 5.586 3.195 1.625 0.00 0.00 0 +ATOM 271 O 1 1 3.420 1.761 5.374 0.00 0.00 0 +ATOM 272 H 1 1 3.580 1.695 6.296 0.00 0.00 0 +ATOM 273 H 1 1 4.209 2.196 5.103 0.00 0.00 0 +ATOM 274 O 1 1 5.753 2.672 4.627 0.00 0.00 0 +ATOM 275 H 1 1 5.821 2.606 3.611 0.00 0.00 0 +ATOM 276 H 1 1 5.790 3.627 4.749 0.00 0.00 0 +ATOM 277 O 1 1 5.670 4.850 0.931 0.00 0.00 0 +ATOM 278 H 1 1 5.792 4.834 -0.094 0.00 0.00 0 +ATOM 279 H 1 1 6.402 5.390 1.316 0.00 0.00 0 +ATOM 280 O 1 1 3.569 6.081 1.904 0.00 0.00 0 +ATOM 281 H 1 1 2.687 5.701 1.631 0.00 0.00 0 +ATOM 282 H 1 1 4.289 5.601 1.505 0.00 0.00 0 +ATOM 283 O 1 1 5.516 5.753 5.295 0.00 0.00 0 +ATOM 284 H 1 1 5.676 5.635 6.232 0.00 0.00 0 +ATOM 285 H 1 1 6.381 6.122 5.044 0.00 0.00 0 +ATOM 286 O 1 1 3.222 6.590 4.528 0.00 0.00 0 +ATOM 287 H 1 1 3.407 6.343 3.637 0.00 0.00 0 +ATOM 288 H 1 1 4.066 6.251 4.841 0.00 0.00 0 +END +TITLE Step: 730 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.327 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.312 -6.726 -5.574 0.00 0.00 0 +ATOM 2 H 1 1 -4.651 -6.042 -5.288 0.00 0.00 0 +ATOM 3 H 1 1 -6.155 -6.310 -5.200 0.00 0.00 0 +ATOM 4 O 1 1 -3.544 -5.024 -4.661 0.00 0.00 0 +ATOM 5 H 1 1 -3.176 -4.885 -3.745 0.00 0.00 0 +ATOM 6 H 1 1 -3.669 -4.099 -4.979 0.00 0.00 0 +ATOM 7 O 1 1 -5.179 -6.300 -1.292 0.00 0.00 0 +ATOM 8 H 1 1 -6.125 -5.996 -1.501 0.00 0.00 0 +ATOM 9 H 1 1 -5.280 -6.564 -0.296 0.00 0.00 0 +ATOM 10 O 1 1 -3.126 -4.958 -2.051 0.00 0.00 0 +ATOM 11 H 1 1 -3.875 -5.455 -1.717 0.00 0.00 0 +ATOM 12 H 1 1 -3.511 -4.071 -1.884 0.00 0.00 0 +ATOM 13 O 1 1 -3.631 -2.389 -5.367 0.00 0.00 0 +ATOM 14 H 1 1 -2.729 -1.949 -5.164 0.00 0.00 0 +ATOM 15 H 1 1 -3.614 -2.287 -6.398 0.00 0.00 0 +ATOM 16 O 1 1 -5.874 -1.051 -4.671 0.00 0.00 0 +ATOM 17 H 1 1 -4.970 -1.584 -4.808 0.00 0.00 0 +ATOM 18 H 1 1 -5.882 -0.922 -3.697 0.00 0.00 0 +ATOM 19 O 1 1 -3.642 -2.439 -1.380 0.00 0.00 0 +ATOM 20 H 1 1 -2.713 -2.078 -1.460 0.00 0.00 0 +ATOM 21 H 1 1 -3.649 -2.381 -0.395 0.00 0.00 0 +ATOM 22 O 1 1 -5.788 -0.957 -2.013 0.00 0.00 0 +ATOM 23 H 1 1 -5.039 -1.433 -1.631 0.00 0.00 0 +ATOM 24 H 1 1 -6.439 -1.603 -1.687 0.00 0.00 0 +ATOM 25 O 1 1 -1.311 -6.563 -5.507 0.00 0.00 0 +ATOM 26 H 1 1 -2.127 -6.040 -5.272 0.00 0.00 0 +ATOM 27 H 1 1 -1.158 -6.271 -6.443 0.00 0.00 0 +ATOM 28 O 1 1 1.067 -5.353 -4.664 0.00 0.00 0 +ATOM 29 H 1 1 0.219 -5.873 -4.678 0.00 0.00 0 +ATOM 30 H 1 1 1.199 -5.377 -3.633 0.00 0.00 0 +ATOM 31 O 1 1 -1.059 -6.692 -1.377 0.00 0.00 0 +ATOM 32 H 1 1 -1.726 -6.058 -1.621 0.00 0.00 0 +ATOM 33 H 1 1 -1.166 -6.648 -0.449 0.00 0.00 0 +ATOM 34 O 1 1 1.376 -5.284 -2.095 0.00 0.00 0 +ATOM 35 H 1 1 0.680 -5.798 -1.605 0.00 0.00 0 +ATOM 36 H 1 1 2.197 -5.702 -1.744 0.00 0.00 0 +ATOM 37 O 1 1 1.032 -2.557 -5.243 0.00 0.00 0 +ATOM 38 H 1 1 1.088 -3.509 -4.941 0.00 0.00 0 +ATOM 39 H 1 1 0.985 -2.691 -6.234 0.00 0.00 0 +ATOM 40 O 1 1 -1.396 -1.115 -4.520 0.00 0.00 0 +ATOM 41 H 1 1 -0.514 -1.508 -4.592 0.00 0.00 0 +ATOM 42 H 1 1 -1.437 -1.228 -3.480 0.00 0.00 0 +ATOM 43 O 1 1 1.356 -2.777 -1.290 0.00 0.00 0 +ATOM 44 H 1 1 1.420 -3.680 -1.562 0.00 0.00 0 +ATOM 45 H 1 1 2.253 -2.502 -1.499 0.00 0.00 0 +ATOM 46 O 1 1 -1.049 -1.572 -1.831 0.00 0.00 0 +ATOM 47 H 1 1 -0.138 -1.945 -1.690 0.00 0.00 0 +ATOM 48 H 1 1 -0.908 -0.634 -1.587 0.00 0.00 0 +ATOM 49 O 1 1 3.552 -6.162 -5.526 0.00 0.00 0 +ATOM 50 H 1 1 2.653 -5.955 -5.231 0.00 0.00 0 +ATOM 51 H 1 1 3.457 -6.099 -6.485 0.00 0.00 0 +ATOM 52 O 1 1 6.080 -5.315 -4.689 0.00 0.00 0 +ATOM 53 H 1 1 5.174 -5.688 -4.886 0.00 0.00 0 +ATOM 54 H 1 1 6.026 -4.344 -4.956 0.00 0.00 0 +ATOM 55 O 1 1 3.340 -6.650 -1.224 0.00 0.00 0 +ATOM 56 H 1 1 3.293 -7.619 -1.525 0.00 0.00 0 +ATOM 57 H 1 1 3.298 -6.766 -0.198 0.00 0.00 0 +ATOM 58 O 1 1 5.975 -5.501 -1.972 0.00 0.00 0 +ATOM 59 H 1 1 5.933 -5.349 -2.977 0.00 0.00 0 +ATOM 60 H 1 1 5.109 -5.942 -1.744 0.00 0.00 0 +ATOM 61 O 1 1 5.633 -2.273 -5.713 0.00 0.00 0 +ATOM 62 H 1 1 6.426 -1.838 -5.258 0.00 0.00 0 +ATOM 63 H 1 1 4.794 -1.795 -5.407 0.00 0.00 0 +ATOM 64 O 1 1 3.368 -1.206 -4.691 0.00 0.00 0 +ATOM 65 H 1 1 2.464 -1.597 -4.746 0.00 0.00 0 +ATOM 66 H 1 1 3.427 -1.513 -3.794 0.00 0.00 0 +ATOM 67 O 1 1 6.197 -2.837 -1.103 0.00 0.00 0 +ATOM 68 H 1 1 6.176 -3.811 -1.320 0.00 0.00 0 +ATOM 69 H 1 1 5.700 -2.948 -0.165 0.00 0.00 0 +ATOM 70 O 1 1 3.660 -1.561 -2.043 0.00 0.00 0 +ATOM 71 H 1 1 4.393 -2.031 -1.682 0.00 0.00 0 +ATOM 72 H 1 1 3.721 -0.719 -1.604 0.00 0.00 0 +ATOM 73 O 1 1 -5.802 1.565 -5.404 0.00 0.00 0 +ATOM 74 H 1 1 -5.764 0.647 -5.169 0.00 0.00 0 +ATOM 75 H 1 1 -5.624 1.371 -6.406 0.00 0.00 0 +ATOM 76 O 1 1 -3.488 2.816 -4.354 0.00 0.00 0 +ATOM 77 H 1 1 -4.173 2.203 -4.800 0.00 0.00 0 +ATOM 78 H 1 1 -2.708 2.344 -4.643 0.00 0.00 0 +ATOM 79 O 1 1 -5.962 1.510 -1.135 0.00 0.00 0 +ATOM 80 H 1 1 -5.843 0.644 -1.579 0.00 0.00 0 +ATOM 81 H 1 1 -6.761 1.876 -1.444 0.00 0.00 0 +ATOM 82 O 1 1 -3.067 3.001 -1.749 0.00 0.00 0 +ATOM 83 H 1 1 -3.357 3.132 -2.717 0.00 0.00 0 +ATOM 84 H 1 1 -3.878 2.680 -1.336 0.00 0.00 0 +ATOM 85 O 1 1 -3.157 5.280 -5.159 0.00 0.00 0 +ATOM 86 H 1 1 -3.180 4.312 -4.862 0.00 0.00 0 +ATOM 87 H 1 1 -4.060 5.582 -4.928 0.00 0.00 0 +ATOM 88 O 1 1 -5.620 6.311 -4.770 0.00 0.00 0 +ATOM 89 H 1 1 -5.567 7.225 -4.990 0.00 0.00 0 +ATOM 90 H 1 1 -5.480 6.329 -3.807 0.00 0.00 0 +ATOM 91 O 1 1 -3.016 5.463 -0.808 0.00 0.00 0 +ATOM 92 H 1 1 -2.956 4.559 -1.217 0.00 0.00 0 +ATOM 93 H 1 1 -2.166 5.799 -1.065 0.00 0.00 0 +ATOM 94 O 1 1 -5.374 6.746 -2.101 0.00 0.00 0 +ATOM 95 H 1 1 -5.250 7.720 -1.901 0.00 0.00 0 +ATOM 96 H 1 1 -4.719 6.280 -1.571 0.00 0.00 0 +ATOM 97 O 1 1 -1.575 1.381 -5.329 0.00 0.00 0 +ATOM 98 H 1 1 -1.458 0.530 -4.913 0.00 0.00 0 +ATOM 99 H 1 1 -1.432 1.108 -6.232 0.00 0.00 0 +ATOM 100 O 1 1 0.852 2.489 -4.919 0.00 0.00 0 +ATOM 101 H 1 1 -0.041 2.272 -5.104 0.00 0.00 0 +ATOM 102 H 1 1 0.845 3.382 -5.268 0.00 0.00 0 +ATOM 103 O 1 1 -0.995 1.158 -1.444 0.00 0.00 0 +ATOM 104 H 1 1 -1.665 1.796 -1.721 0.00 0.00 0 +ATOM 105 H 1 1 -0.214 1.660 -1.668 0.00 0.00 0 +ATOM 106 O 1 1 1.366 2.306 -2.077 0.00 0.00 0 +ATOM 107 H 1 1 1.366 2.381 -2.994 0.00 0.00 0 +ATOM 108 H 1 1 1.530 3.256 -1.810 0.00 0.00 0 +ATOM 109 O 1 1 1.277 5.138 -5.351 0.00 0.00 0 +ATOM 110 H 1 1 0.563 5.669 -4.886 0.00 0.00 0 +ATOM 111 H 1 1 2.097 5.677 -5.027 0.00 0.00 0 +ATOM 112 O 1 1 -0.917 6.665 -4.489 0.00 0.00 0 +ATOM 113 H 1 1 -1.029 7.673 -4.810 0.00 0.00 0 +ATOM 114 H 1 1 -1.743 6.174 -4.855 0.00 0.00 0 +ATOM 115 O 1 1 1.458 4.834 -1.412 0.00 0.00 0 +ATOM 116 H 1 1 0.637 5.321 -1.655 0.00 0.00 0 +ATOM 117 H 1 1 1.345 4.993 -0.438 0.00 0.00 0 +ATOM 118 O 1 1 -0.609 6.421 -1.880 0.00 0.00 0 +ATOM 119 H 1 1 -0.717 7.346 -1.700 0.00 0.00 0 +ATOM 120 H 1 1 -0.743 6.538 -2.809 0.00 0.00 0 +ATOM 121 O 1 1 3.607 1.439 -5.356 0.00 0.00 0 +ATOM 122 H 1 1 3.627 0.558 -4.963 0.00 0.00 0 +ATOM 123 H 1 1 2.640 1.686 -5.182 0.00 0.00 0 +ATOM 124 O 1 1 5.583 2.972 -4.617 0.00 0.00 0 +ATOM 125 H 1 1 6.385 2.459 -4.897 0.00 0.00 0 +ATOM 126 H 1 1 4.837 2.424 -4.980 0.00 0.00 0 +ATOM 127 O 1 1 3.459 1.068 -1.040 0.00 0.00 0 +ATOM 128 H 1 1 2.644 1.321 -1.514 0.00 0.00 0 +ATOM 129 H 1 1 4.119 1.579 -1.496 0.00 0.00 0 +ATOM 130 O 1 1 5.324 2.443 -2.139 0.00 0.00 0 +ATOM 131 H 1 1 5.459 2.631 -3.073 0.00 0.00 0 +ATOM 132 H 1 1 5.528 3.372 -1.922 0.00 0.00 0 +ATOM 133 O 1 1 5.622 5.489 -5.459 0.00 0.00 0 +ATOM 134 H 1 1 6.438 5.808 -5.016 0.00 0.00 0 +ATOM 135 H 1 1 5.735 4.557 -5.079 0.00 0.00 0 +ATOM 136 O 1 1 3.455 6.795 -4.787 0.00 0.00 0 +ATOM 137 H 1 1 3.437 7.726 -5.108 0.00 0.00 0 +ATOM 138 H 1 1 4.330 6.342 -5.158 0.00 0.00 0 +ATOM 139 O 1 1 5.808 5.123 -1.520 0.00 0.00 0 +ATOM 140 H 1 1 6.486 5.755 -1.707 0.00 0.00 0 +ATOM 141 H 1 1 4.989 5.671 -1.863 0.00 0.00 0 +ATOM 142 O 1 1 3.541 6.280 -2.005 0.00 0.00 0 +ATOM 143 H 1 1 2.760 5.692 -1.768 0.00 0.00 0 +ATOM 144 H 1 1 3.380 6.357 -2.975 0.00 0.00 0 +ATOM 145 O 1 1 -5.627 -6.891 1.093 0.00 0.00 0 +ATOM 146 H 1 1 -6.386 -6.417 1.417 0.00 0.00 0 +ATOM 147 H 1 1 -5.717 -7.729 1.554 0.00 0.00 0 +ATOM 148 O 1 1 -3.355 -4.988 1.671 0.00 0.00 0 +ATOM 149 H 1 1 -4.149 -5.514 1.385 0.00 0.00 0 +ATOM 150 H 1 1 -2.650 -5.664 1.460 0.00 0.00 0 +ATOM 151 O 1 1 -5.320 -6.413 5.204 0.00 0.00 0 +ATOM 152 H 1 1 -5.192 -6.474 6.256 0.00 0.00 0 +ATOM 153 H 1 1 -6.186 -5.999 5.217 0.00 0.00 0 +ATOM 154 O 1 1 -3.222 -4.874 4.308 0.00 0.00 0 +ATOM 155 H 1 1 -3.284 -4.682 3.307 0.00 0.00 0 +ATOM 156 H 1 1 -4.062 -5.331 4.471 0.00 0.00 0 +ATOM 157 O 1 1 -3.617 -2.272 1.161 0.00 0.00 0 +ATOM 158 H 1 1 -3.352 -3.170 1.447 0.00 0.00 0 +ATOM 159 H 1 1 -2.917 -1.771 1.693 0.00 0.00 0 +ATOM 160 O 1 1 -5.981 -1.497 1.868 0.00 0.00 0 +ATOM 161 H 1 1 -5.201 -1.924 1.396 0.00 0.00 0 +ATOM 162 H 1 1 -5.758 -0.547 1.764 0.00 0.00 0 +ATOM 163 O 1 1 -3.455 -2.420 5.418 0.00 0.00 0 +ATOM 164 H 1 1 -3.323 -3.324 5.095 0.00 0.00 0 +ATOM 165 H 1 1 -2.503 -2.120 5.380 0.00 0.00 0 +ATOM 166 O 1 1 -5.890 -1.518 4.660 0.00 0.00 0 +ATOM 167 H 1 1 -5.722 -1.587 3.688 0.00 0.00 0 +ATOM 168 H 1 1 -5.003 -1.837 5.027 0.00 0.00 0 +ATOM 169 O 1 1 -1.232 -6.578 1.256 0.00 0.00 0 +ATOM 170 H 1 1 -0.372 -6.265 1.529 0.00 0.00 0 +ATOM 171 H 1 1 -1.205 -7.517 1.644 0.00 0.00 0 +ATOM 172 O 1 1 1.188 -5.318 1.791 0.00 0.00 0 +ATOM 173 H 1 1 1.177 -5.206 2.778 0.00 0.00 0 +ATOM 174 H 1 1 2.097 -5.791 1.640 0.00 0.00 0 +ATOM 175 O 1 1 -1.207 -6.209 5.294 0.00 0.00 0 +ATOM 176 H 1 1 -1.994 -5.869 4.819 0.00 0.00 0 +ATOM 177 H 1 1 -1.202 -7.130 5.004 0.00 0.00 0 +ATOM 178 O 1 1 1.161 -5.193 4.565 0.00 0.00 0 +ATOM 179 H 1 1 0.279 -5.546 4.865 0.00 0.00 0 +ATOM 180 H 1 1 1.110 -4.261 4.960 0.00 0.00 0 +ATOM 181 O 1 1 0.877 -2.569 1.253 0.00 0.00 0 +ATOM 182 H 1 1 1.094 -2.776 0.258 0.00 0.00 0 +ATOM 183 H 1 1 0.790 -3.569 1.501 0.00 0.00 0 +ATOM 184 O 1 1 -1.364 -1.457 2.229 0.00 0.00 0 +ATOM 185 H 1 1 -0.520 -1.849 1.818 0.00 0.00 0 +ATOM 186 H 1 1 -1.137 -0.532 1.924 0.00 0.00 0 +ATOM 187 O 1 1 0.856 -2.852 5.578 0.00 0.00 0 +ATOM 188 H 1 1 0.031 -2.405 5.291 0.00 0.00 0 +ATOM 189 H 1 1 1.440 -2.226 5.183 0.00 0.00 0 +ATOM 190 O 1 1 -1.042 -1.360 4.791 0.00 0.00 0 +ATOM 191 H 1 1 -1.394 -1.377 3.879 0.00 0.00 0 +ATOM 192 H 1 1 -1.105 -0.373 4.979 0.00 0.00 0 +ATOM 193 O 1 1 3.414 -6.925 1.424 0.00 0.00 0 +ATOM 194 H 1 1 4.297 -6.560 1.754 0.00 0.00 0 +ATOM 195 H 1 1 3.494 -7.899 1.723 0.00 0.00 0 +ATOM 196 O 1 1 5.619 -5.622 2.214 0.00 0.00 0 +ATOM 197 H 1 1 5.648 -5.454 3.183 0.00 0.00 0 +ATOM 198 H 1 1 5.489 -4.685 2.015 0.00 0.00 0 +ATOM 199 O 1 1 3.390 -6.275 5.241 0.00 0.00 0 +ATOM 200 H 1 1 2.550 -5.802 4.820 0.00 0.00 0 +ATOM 201 H 1 1 3.172 -7.187 4.928 0.00 0.00 0 +ATOM 202 O 1 1 5.734 -5.235 4.772 0.00 0.00 0 +ATOM 203 H 1 1 4.924 -5.787 5.081 0.00 0.00 0 +ATOM 204 H 1 1 5.420 -4.343 4.919 0.00 0.00 0 +ATOM 205 O 1 1 5.245 -2.945 1.313 0.00 0.00 0 +ATOM 206 H 1 1 5.921 -2.464 1.802 0.00 0.00 0 +ATOM 207 H 1 1 4.499 -2.299 1.332 0.00 0.00 0 +ATOM 208 O 1 1 3.104 -1.376 2.002 0.00 0.00 0 +ATOM 209 H 1 1 2.188 -1.751 1.765 0.00 0.00 0 +ATOM 210 H 1 1 2.899 -1.288 2.955 0.00 0.00 0 +ATOM 211 O 1 1 5.231 -2.546 5.112 0.00 0.00 0 +ATOM 212 H 1 1 5.344 -2.395 6.081 0.00 0.00 0 +ATOM 213 H 1 1 6.090 -2.253 4.888 0.00 0.00 0 +ATOM 214 O 1 1 2.923 -1.162 4.666 0.00 0.00 0 +ATOM 215 H 1 1 3.768 -1.644 4.829 0.00 0.00 0 +ATOM 216 H 1 1 3.190 -0.262 4.921 0.00 0.00 0 +ATOM 217 O 1 1 -5.561 1.104 1.366 0.00 0.00 0 +ATOM 218 H 1 1 -5.651 1.248 0.339 0.00 0.00 0 +ATOM 219 H 1 1 -6.405 1.664 1.646 0.00 0.00 0 +ATOM 220 O 1 1 -3.376 2.453 2.237 0.00 0.00 0 +ATOM 221 H 1 1 -4.135 1.906 1.922 0.00 0.00 0 +ATOM 222 H 1 1 -2.666 1.962 1.813 0.00 0.00 0 +ATOM 223 O 1 1 -5.630 1.155 5.386 0.00 0.00 0 +ATOM 224 H 1 1 -5.754 0.202 5.101 0.00 0.00 0 +ATOM 225 H 1 1 -6.397 1.637 5.029 0.00 0.00 0 +ATOM 226 O 1 1 -3.568 2.956 4.767 0.00 0.00 0 +ATOM 227 H 1 1 -3.445 2.801 3.815 0.00 0.00 0 +ATOM 228 H 1 1 -4.218 2.330 4.970 0.00 0.00 0 +ATOM 229 O 1 1 -3.391 5.165 1.834 0.00 0.00 0 +ATOM 230 H 1 1 -3.144 5.277 0.861 0.00 0.00 0 +ATOM 231 H 1 1 -3.325 4.166 1.897 0.00 0.00 0 +ATOM 232 O 1 1 -5.874 6.281 2.190 0.00 0.00 0 +ATOM 233 H 1 1 -5.004 5.814 2.093 0.00 0.00 0 +ATOM 234 H 1 1 -5.859 6.297 3.253 0.00 0.00 0 +ATOM 235 O 1 1 -3.162 5.481 5.606 0.00 0.00 0 +ATOM 236 H 1 1 -3.223 5.301 6.597 0.00 0.00 0 +ATOM 237 H 1 1 -3.300 4.544 5.256 0.00 0.00 0 +ATOM 238 O 1 1 -5.514 6.569 4.783 0.00 0.00 0 +ATOM 239 H 1 1 -5.511 7.505 4.967 0.00 0.00 0 +ATOM 240 H 1 1 -4.571 6.364 5.117 0.00 0.00 0 +ATOM 241 O 1 1 -1.216 0.880 1.220 0.00 0.00 0 +ATOM 242 H 1 1 -1.182 0.829 0.261 0.00 0.00 0 +ATOM 243 H 1 1 -0.395 1.468 1.340 0.00 0.00 0 +ATOM 244 O 1 1 0.863 2.326 1.882 0.00 0.00 0 +ATOM 245 H 1 1 0.805 2.210 2.883 0.00 0.00 0 +ATOM 246 H 1 1 1.764 2.007 1.744 0.00 0.00 0 +ATOM 247 O 1 1 -1.433 1.292 5.260 0.00 0.00 0 +ATOM 248 H 1 1 -2.094 1.983 5.106 0.00 0.00 0 +ATOM 249 H 1 1 -0.611 1.792 4.973 0.00 0.00 0 +ATOM 250 O 1 1 0.911 2.573 4.540 0.00 0.00 0 +ATOM 251 H 1 1 1.060 3.568 4.790 0.00 0.00 0 +ATOM 252 H 1 1 1.794 2.303 4.889 0.00 0.00 0 +ATOM 253 O 1 1 1.118 5.046 1.237 0.00 0.00 0 +ATOM 254 H 1 1 0.939 4.141 1.566 0.00 0.00 0 +ATOM 255 H 1 1 0.405 5.583 1.670 0.00 0.00 0 +ATOM 256 O 1 1 -1.254 6.559 2.179 0.00 0.00 0 +ATOM 257 H 1 1 -2.122 6.038 2.171 0.00 0.00 0 +ATOM 258 H 1 1 -1.060 6.623 3.179 0.00 0.00 0 +ATOM 259 O 1 1 1.175 5.065 5.300 0.00 0.00 0 +ATOM 260 H 1 1 1.200 5.233 6.264 0.00 0.00 0 +ATOM 261 H 1 1 1.806 5.748 5.020 0.00 0.00 0 +ATOM 262 O 1 1 -1.111 6.726 4.638 0.00 0.00 0 +ATOM 263 H 1 1 -1.959 6.411 5.027 0.00 0.00 0 +ATOM 264 H 1 1 -0.585 5.951 4.796 0.00 0.00 0 +ATOM 265 O 1 1 3.564 1.240 1.484 0.00 0.00 0 +ATOM 266 H 1 1 3.584 1.209 0.468 0.00 0.00 0 +ATOM 267 H 1 1 3.473 0.286 1.619 0.00 0.00 0 +ATOM 268 O 1 1 5.828 2.453 2.163 0.00 0.00 0 +ATOM 269 H 1 1 4.986 1.947 2.019 0.00 0.00 0 +ATOM 270 H 1 1 5.587 3.215 1.633 0.00 0.00 0 +ATOM 271 O 1 1 3.402 1.781 5.370 0.00 0.00 0 +ATOM 272 H 1 1 3.553 1.693 6.316 0.00 0.00 0 +ATOM 273 H 1 1 4.229 2.184 5.144 0.00 0.00 0 +ATOM 274 O 1 1 5.744 2.674 4.636 0.00 0.00 0 +ATOM 275 H 1 1 5.767 2.611 3.628 0.00 0.00 0 +ATOM 276 H 1 1 5.822 3.610 4.754 0.00 0.00 0 +ATOM 277 O 1 1 5.667 4.853 0.921 0.00 0.00 0 +ATOM 278 H 1 1 5.817 4.864 -0.056 0.00 0.00 0 +ATOM 279 H 1 1 6.375 5.377 1.285 0.00 0.00 0 +ATOM 280 O 1 1 3.572 6.076 1.909 0.00 0.00 0 +ATOM 281 H 1 1 2.727 5.710 1.679 0.00 0.00 0 +ATOM 282 H 1 1 4.311 5.599 1.484 0.00 0.00 0 +ATOM 283 O 1 1 5.502 5.748 5.293 0.00 0.00 0 +ATOM 284 H 1 1 5.669 5.609 6.250 0.00 0.00 0 +ATOM 285 H 1 1 6.392 6.078 5.006 0.00 0.00 0 +ATOM 286 O 1 1 3.196 6.589 4.544 0.00 0.00 0 +ATOM 287 H 1 1 3.460 6.307 3.607 0.00 0.00 0 +ATOM 288 H 1 1 4.062 6.259 4.940 0.00 0.00 0 +END +TITLE Step: 740 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.325 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.324 -6.726 -5.575 0.00 0.00 0 +ATOM 2 H 1 1 -4.681 -6.083 -5.251 0.00 0.00 0 +ATOM 3 H 1 1 -6.175 -6.303 -5.165 0.00 0.00 0 +ATOM 4 O 1 1 -3.551 -5.008 -4.667 0.00 0.00 0 +ATOM 5 H 1 1 -3.138 -4.972 -3.737 0.00 0.00 0 +ATOM 6 H 1 1 -3.763 -4.111 -4.988 0.00 0.00 0 +ATOM 7 O 1 1 -5.192 -6.306 -1.288 0.00 0.00 0 +ATOM 8 H 1 1 -6.103 -5.999 -1.507 0.00 0.00 0 +ATOM 9 H 1 1 -5.250 -6.580 -0.254 0.00 0.00 0 +ATOM 10 O 1 1 -3.132 -4.962 -2.036 0.00 0.00 0 +ATOM 11 H 1 1 -3.932 -5.518 -1.707 0.00 0.00 0 +ATOM 12 H 1 1 -3.535 -4.109 -1.873 0.00 0.00 0 +ATOM 13 O 1 1 -3.636 -2.402 -5.373 0.00 0.00 0 +ATOM 14 H 1 1 -2.786 -1.923 -5.155 0.00 0.00 0 +ATOM 15 H 1 1 -3.620 -2.241 -6.384 0.00 0.00 0 +ATOM 16 O 1 1 -5.866 -1.040 -4.669 0.00 0.00 0 +ATOM 17 H 1 1 -5.023 -1.581 -4.780 0.00 0.00 0 +ATOM 18 H 1 1 -5.903 -0.932 -3.713 0.00 0.00 0 +ATOM 19 O 1 1 -3.635 -2.439 -1.390 0.00 0.00 0 +ATOM 20 H 1 1 -2.715 -2.136 -1.480 0.00 0.00 0 +ATOM 21 H 1 1 -3.662 -2.399 -0.402 0.00 0.00 0 +ATOM 22 O 1 1 -5.799 -0.959 -2.004 0.00 0.00 0 +ATOM 23 H 1 1 -5.027 -1.484 -1.598 0.00 0.00 0 +ATOM 24 H 1 1 -6.420 -1.677 -1.711 0.00 0.00 0 +ATOM 25 O 1 1 -1.303 -6.563 -5.491 0.00 0.00 0 +ATOM 26 H 1 1 -2.076 -6.005 -5.279 0.00 0.00 0 +ATOM 27 H 1 1 -1.169 -6.321 -6.471 0.00 0.00 0 +ATOM 28 O 1 1 1.078 -5.339 -4.662 0.00 0.00 0 +ATOM 29 H 1 1 0.300 -5.849 -4.662 0.00 0.00 0 +ATOM 30 H 1 1 1.182 -5.396 -3.688 0.00 0.00 0 +ATOM 31 O 1 1 -1.044 -6.685 -1.401 0.00 0.00 0 +ATOM 32 H 1 1 -1.722 -6.034 -1.688 0.00 0.00 0 +ATOM 33 H 1 1 -1.182 -6.634 -0.413 0.00 0.00 0 +ATOM 34 O 1 1 1.383 -5.275 -2.103 0.00 0.00 0 +ATOM 35 H 1 1 0.689 -5.752 -1.603 0.00 0.00 0 +ATOM 36 H 1 1 2.155 -5.739 -1.755 0.00 0.00 0 +ATOM 37 O 1 1 1.032 -2.565 -5.228 0.00 0.00 0 +ATOM 38 H 1 1 1.138 -3.481 -4.913 0.00 0.00 0 +ATOM 39 H 1 1 1.078 -2.716 -6.211 0.00 0.00 0 +ATOM 40 O 1 1 -1.394 -1.124 -4.513 0.00 0.00 0 +ATOM 41 H 1 1 -0.549 -1.515 -4.590 0.00 0.00 0 +ATOM 42 H 1 1 -1.445 -1.243 -3.526 0.00 0.00 0 +ATOM 43 O 1 1 1.361 -2.786 -1.295 0.00 0.00 0 +ATOM 44 H 1 1 1.415 -3.752 -1.524 0.00 0.00 0 +ATOM 45 H 1 1 2.288 -2.469 -1.497 0.00 0.00 0 +ATOM 46 O 1 1 -1.054 -1.562 -1.845 0.00 0.00 0 +ATOM 47 H 1 1 -0.132 -1.908 -1.640 0.00 0.00 0 +ATOM 48 H 1 1 -0.880 -0.621 -1.596 0.00 0.00 0 +ATOM 49 O 1 1 3.567 -6.166 -5.525 0.00 0.00 0 +ATOM 50 H 1 1 2.683 -5.902 -5.247 0.00 0.00 0 +ATOM 51 H 1 1 3.430 -6.064 -6.542 0.00 0.00 0 +ATOM 52 O 1 1 6.090 -5.312 -4.687 0.00 0.00 0 +ATOM 53 H 1 1 5.150 -5.691 -4.906 0.00 0.00 0 +ATOM 54 H 1 1 6.014 -4.343 -4.879 0.00 0.00 0 +ATOM 55 O 1 1 3.343 -6.662 -1.232 0.00 0.00 0 +ATOM 56 H 1 1 3.332 -7.554 -1.448 0.00 0.00 0 +ATOM 57 H 1 1 3.312 -6.757 -0.206 0.00 0.00 0 +ATOM 58 O 1 1 5.993 -5.509 -1.970 0.00 0.00 0 +ATOM 59 H 1 1 5.996 -5.388 -2.952 0.00 0.00 0 +ATOM 60 H 1 1 5.107 -5.927 -1.782 0.00 0.00 0 +ATOM 61 O 1 1 5.634 -2.267 -5.715 0.00 0.00 0 +ATOM 62 H 1 1 6.391 -1.842 -5.260 0.00 0.00 0 +ATOM 63 H 1 1 4.876 -1.801 -5.470 0.00 0.00 0 +ATOM 64 O 1 1 3.366 -1.202 -4.681 0.00 0.00 0 +ATOM 65 H 1 1 2.425 -1.574 -4.743 0.00 0.00 0 +ATOM 66 H 1 1 3.384 -1.516 -3.771 0.00 0.00 0 +ATOM 67 O 1 1 6.193 -2.853 -1.092 0.00 0.00 0 +ATOM 68 H 1 1 6.181 -3.745 -1.318 0.00 0.00 0 +ATOM 69 H 1 1 5.781 -2.954 -0.223 0.00 0.00 0 +ATOM 70 O 1 1 3.642 -1.542 -2.058 0.00 0.00 0 +ATOM 71 H 1 1 4.363 -1.994 -1.716 0.00 0.00 0 +ATOM 72 H 1 1 3.701 -0.690 -1.603 0.00 0.00 0 +ATOM 73 O 1 1 -5.807 1.565 -5.401 0.00 0.00 0 +ATOM 74 H 1 1 -5.827 0.619 -5.142 0.00 0.00 0 +ATOM 75 H 1 1 -5.648 1.364 -6.423 0.00 0.00 0 +ATOM 76 O 1 1 -3.476 2.825 -4.360 0.00 0.00 0 +ATOM 77 H 1 1 -4.157 2.217 -4.722 0.00 0.00 0 +ATOM 78 H 1 1 -2.635 2.365 -4.708 0.00 0.00 0 +ATOM 79 O 1 1 -5.955 1.512 -1.139 0.00 0.00 0 +ATOM 80 H 1 1 -5.915 0.606 -1.531 0.00 0.00 0 +ATOM 81 H 1 1 -6.801 1.821 -1.474 0.00 0.00 0 +ATOM 82 O 1 1 -3.066 3.010 -1.755 0.00 0.00 0 +ATOM 83 H 1 1 -3.396 3.067 -2.669 0.00 0.00 0 +ATOM 84 H 1 1 -3.937 2.699 -1.412 0.00 0.00 0 +ATOM 85 O 1 1 -3.156 5.286 -5.146 0.00 0.00 0 +ATOM 86 H 1 1 -3.209 4.308 -4.897 0.00 0.00 0 +ATOM 87 H 1 1 -4.060 5.530 -4.979 0.00 0.00 0 +ATOM 88 O 1 1 -5.615 6.310 -4.762 0.00 0.00 0 +ATOM 89 H 1 1 -5.580 7.241 -5.061 0.00 0.00 0 +ATOM 90 H 1 1 -5.528 6.305 -3.825 0.00 0.00 0 +ATOM 91 O 1 1 -3.021 5.456 -0.814 0.00 0.00 0 +ATOM 92 H 1 1 -2.927 4.532 -1.211 0.00 0.00 0 +ATOM 93 H 1 1 -2.134 5.790 -1.115 0.00 0.00 0 +ATOM 94 O 1 1 -5.384 6.740 -2.096 0.00 0.00 0 +ATOM 95 H 1 1 -5.309 7.714 -1.857 0.00 0.00 0 +ATOM 96 H 1 1 -4.688 6.308 -1.516 0.00 0.00 0 +ATOM 97 O 1 1 -1.573 1.379 -5.316 0.00 0.00 0 +ATOM 98 H 1 1 -1.494 0.483 -4.878 0.00 0.00 0 +ATOM 99 H 1 1 -1.417 1.118 -6.255 0.00 0.00 0 +ATOM 100 O 1 1 0.858 2.496 -4.912 0.00 0.00 0 +ATOM 101 H 1 1 -0.059 2.220 -5.118 0.00 0.00 0 +ATOM 102 H 1 1 0.873 3.446 -5.286 0.00 0.00 0 +ATOM 103 O 1 1 -1.010 1.162 -1.439 0.00 0.00 0 +ATOM 104 H 1 1 -1.688 1.869 -1.718 0.00 0.00 0 +ATOM 105 H 1 1 -0.216 1.645 -1.716 0.00 0.00 0 +ATOM 106 O 1 1 1.364 2.301 -2.082 0.00 0.00 0 +ATOM 107 H 1 1 1.398 2.391 -3.068 0.00 0.00 0 +ATOM 108 H 1 1 1.530 3.240 -1.858 0.00 0.00 0 +ATOM 109 O 1 1 1.268 5.148 -5.359 0.00 0.00 0 +ATOM 110 H 1 1 0.597 5.603 -4.902 0.00 0.00 0 +ATOM 111 H 1 1 2.094 5.700 -5.059 0.00 0.00 0 +ATOM 112 O 1 1 -0.928 6.661 -4.497 0.00 0.00 0 +ATOM 113 H 1 1 -1.032 7.617 -4.860 0.00 0.00 0 +ATOM 114 H 1 1 -1.703 6.212 -4.826 0.00 0.00 0 +ATOM 115 O 1 1 1.457 4.840 -1.409 0.00 0.00 0 +ATOM 116 H 1 1 0.675 5.372 -1.678 0.00 0.00 0 +ATOM 117 H 1 1 1.325 5.011 -0.484 0.00 0.00 0 +ATOM 118 O 1 1 -0.599 6.423 -1.910 0.00 0.00 0 +ATOM 119 H 1 1 -0.707 7.372 -1.662 0.00 0.00 0 +ATOM 120 H 1 1 -0.767 6.552 -2.855 0.00 0.00 0 +ATOM 121 O 1 1 3.605 1.435 -5.347 0.00 0.00 0 +ATOM 122 H 1 1 3.617 0.515 -4.906 0.00 0.00 0 +ATOM 123 H 1 1 2.649 1.624 -5.196 0.00 0.00 0 +ATOM 124 O 1 1 5.585 2.968 -4.616 0.00 0.00 0 +ATOM 125 H 1 1 6.412 2.508 -4.908 0.00 0.00 0 +ATOM 126 H 1 1 4.843 2.442 -4.990 0.00 0.00 0 +ATOM 127 O 1 1 3.454 1.062 -1.030 0.00 0.00 0 +ATOM 128 H 1 1 2.676 1.377 -1.541 0.00 0.00 0 +ATOM 129 H 1 1 4.149 1.595 -1.512 0.00 0.00 0 +ATOM 130 O 1 1 5.345 2.434 -2.140 0.00 0.00 0 +ATOM 131 H 1 1 5.441 2.665 -3.094 0.00 0.00 0 +ATOM 132 H 1 1 5.537 3.365 -1.902 0.00 0.00 0 +ATOM 133 O 1 1 5.625 5.475 -5.443 0.00 0.00 0 +ATOM 134 H 1 1 6.472 5.808 -5.111 0.00 0.00 0 +ATOM 135 H 1 1 5.747 4.590 -5.082 0.00 0.00 0 +ATOM 136 O 1 1 3.471 6.793 -4.761 0.00 0.00 0 +ATOM 137 H 1 1 3.471 7.734 -5.105 0.00 0.00 0 +ATOM 138 H 1 1 4.284 6.388 -5.142 0.00 0.00 0 +ATOM 139 O 1 1 5.802 5.117 -1.528 0.00 0.00 0 +ATOM 140 H 1 1 6.536 5.702 -1.755 0.00 0.00 0 +ATOM 141 H 1 1 4.974 5.623 -1.844 0.00 0.00 0 +ATOM 142 O 1 1 3.543 6.288 -2.013 0.00 0.00 0 +ATOM 143 H 1 1 2.750 5.653 -1.835 0.00 0.00 0 +ATOM 144 H 1 1 3.373 6.394 -2.981 0.00 0.00 0 +ATOM 145 O 1 1 -5.628 -6.873 1.109 0.00 0.00 0 +ATOM 146 H 1 1 -6.421 -6.406 1.493 0.00 0.00 0 +ATOM 147 H 1 1 -5.678 -7.751 1.542 0.00 0.00 0 +ATOM 148 O 1 1 -3.365 -4.999 1.660 0.00 0.00 0 +ATOM 149 H 1 1 -4.158 -5.510 1.389 0.00 0.00 0 +ATOM 150 H 1 1 -2.635 -5.594 1.420 0.00 0.00 0 +ATOM 151 O 1 1 -5.312 -6.417 5.211 0.00 0.00 0 +ATOM 152 H 1 1 -5.152 -6.499 6.202 0.00 0.00 0 +ATOM 153 H 1 1 -6.188 -6.002 5.186 0.00 0.00 0 +ATOM 154 O 1 1 -3.218 -4.881 4.303 0.00 0.00 0 +ATOM 155 H 1 1 -3.239 -4.713 3.356 0.00 0.00 0 +ATOM 156 H 1 1 -4.010 -5.409 4.453 0.00 0.00 0 +ATOM 157 O 1 1 -3.611 -2.255 1.167 0.00 0.00 0 +ATOM 158 H 1 1 -3.357 -3.150 1.447 0.00 0.00 0 +ATOM 159 H 1 1 -2.883 -1.772 1.607 0.00 0.00 0 +ATOM 160 O 1 1 -5.978 -1.495 1.851 0.00 0.00 0 +ATOM 161 H 1 1 -5.201 -1.851 1.473 0.00 0.00 0 +ATOM 162 H 1 1 -5.750 -0.574 1.829 0.00 0.00 0 +ATOM 163 O 1 1 -3.450 -2.401 5.416 0.00 0.00 0 +ATOM 164 H 1 1 -3.335 -3.366 5.090 0.00 0.00 0 +ATOM 165 H 1 1 -2.523 -2.150 5.337 0.00 0.00 0 +ATOM 166 O 1 1 -5.894 -1.504 4.671 0.00 0.00 0 +ATOM 167 H 1 1 -5.755 -1.564 3.726 0.00 0.00 0 +ATOM 168 H 1 1 -4.971 -1.829 5.021 0.00 0.00 0 +ATOM 169 O 1 1 -1.224 -6.569 1.244 0.00 0.00 0 +ATOM 170 H 1 1 -0.338 -6.240 1.545 0.00 0.00 0 +ATOM 171 H 1 1 -1.216 -7.479 1.613 0.00 0.00 0 +ATOM 172 O 1 1 1.198 -5.320 1.784 0.00 0.00 0 +ATOM 173 H 1 1 1.272 -5.180 2.763 0.00 0.00 0 +ATOM 174 H 1 1 2.092 -5.779 1.619 0.00 0.00 0 +ATOM 175 O 1 1 -1.202 -6.213 5.303 0.00 0.00 0 +ATOM 176 H 1 1 -1.946 -5.861 4.812 0.00 0.00 0 +ATOM 177 H 1 1 -1.159 -7.149 4.917 0.00 0.00 0 +ATOM 178 O 1 1 1.150 -5.202 4.549 0.00 0.00 0 +ATOM 179 H 1 1 0.308 -5.580 4.858 0.00 0.00 0 +ATOM 180 H 1 1 1.122 -4.268 4.949 0.00 0.00 0 +ATOM 181 O 1 1 0.877 -2.583 1.257 0.00 0.00 0 +ATOM 182 H 1 1 1.148 -2.724 0.261 0.00 0.00 0 +ATOM 183 H 1 1 0.781 -3.477 1.492 0.00 0.00 0 +ATOM 184 O 1 1 -1.353 -1.455 2.231 0.00 0.00 0 +ATOM 185 H 1 1 -0.592 -1.781 1.757 0.00 0.00 0 +ATOM 186 H 1 1 -1.161 -0.534 1.927 0.00 0.00 0 +ATOM 187 O 1 1 0.867 -2.860 5.585 0.00 0.00 0 +ATOM 188 H 1 1 0.036 -2.326 5.280 0.00 0.00 0 +ATOM 189 H 1 1 1.473 -2.201 5.151 0.00 0.00 0 +ATOM 190 O 1 1 -1.061 -1.376 4.777 0.00 0.00 0 +ATOM 191 H 1 1 -1.480 -1.384 3.848 0.00 0.00 0 +ATOM 192 H 1 1 -1.102 -0.367 4.947 0.00 0.00 0 +ATOM 193 O 1 1 3.404 -6.938 1.424 0.00 0.00 0 +ATOM 194 H 1 1 4.311 -6.506 1.713 0.00 0.00 0 +ATOM 195 H 1 1 3.512 -7.883 1.691 0.00 0.00 0 +ATOM 196 O 1 1 5.621 -5.621 2.211 0.00 0.00 0 +ATOM 197 H 1 1 5.607 -5.443 3.185 0.00 0.00 0 +ATOM 198 H 1 1 5.480 -4.689 1.957 0.00 0.00 0 +ATOM 199 O 1 1 3.391 -6.267 5.229 0.00 0.00 0 +ATOM 200 H 1 1 2.641 -5.822 4.815 0.00 0.00 0 +ATOM 201 H 1 1 3.238 -7.238 4.951 0.00 0.00 0 +ATOM 202 O 1 1 5.725 -5.255 4.784 0.00 0.00 0 +ATOM 203 H 1 1 4.949 -5.748 5.112 0.00 0.00 0 +ATOM 204 H 1 1 5.435 -4.343 4.944 0.00 0.00 0 +ATOM 205 O 1 1 5.231 -2.945 1.309 0.00 0.00 0 +ATOM 206 H 1 1 5.893 -2.473 1.888 0.00 0.00 0 +ATOM 207 H 1 1 4.490 -2.297 1.433 0.00 0.00 0 +ATOM 208 O 1 1 3.107 -1.389 1.985 0.00 0.00 0 +ATOM 209 H 1 1 2.210 -1.745 1.760 0.00 0.00 0 +ATOM 210 H 1 1 2.888 -1.254 2.963 0.00 0.00 0 +ATOM 211 O 1 1 5.230 -2.548 5.120 0.00 0.00 0 +ATOM 212 H 1 1 5.378 -2.367 6.161 0.00 0.00 0 +ATOM 213 H 1 1 6.118 -2.180 4.854 0.00 0.00 0 +ATOM 214 O 1 1 2.928 -1.158 4.668 0.00 0.00 0 +ATOM 215 H 1 1 3.731 -1.667 4.802 0.00 0.00 0 +ATOM 216 H 1 1 3.193 -0.250 4.917 0.00 0.00 0 +ATOM 217 O 1 1 -5.572 1.100 1.377 0.00 0.00 0 +ATOM 218 H 1 1 -5.613 1.267 0.397 0.00 0.00 0 +ATOM 219 H 1 1 -6.379 1.566 1.680 0.00 0.00 0 +ATOM 220 O 1 1 -3.380 2.452 2.243 0.00 0.00 0 +ATOM 221 H 1 1 -4.135 1.888 1.959 0.00 0.00 0 +ATOM 222 H 1 1 -2.620 1.931 1.837 0.00 0.00 0 +ATOM 223 O 1 1 -5.634 1.161 5.385 0.00 0.00 0 +ATOM 224 H 1 1 -5.775 0.202 5.158 0.00 0.00 0 +ATOM 225 H 1 1 -6.368 1.615 4.980 0.00 0.00 0 +ATOM 226 O 1 1 -3.571 2.958 4.779 0.00 0.00 0 +ATOM 227 H 1 1 -3.473 2.800 3.762 0.00 0.00 0 +ATOM 228 H 1 1 -4.206 2.273 5.016 0.00 0.00 0 +ATOM 229 O 1 1 -3.385 5.164 1.847 0.00 0.00 0 +ATOM 230 H 1 1 -3.190 5.346 0.928 0.00 0.00 0 +ATOM 231 H 1 1 -3.267 4.193 1.874 0.00 0.00 0 +ATOM 232 O 1 1 -5.880 6.268 2.186 0.00 0.00 0 +ATOM 233 H 1 1 -4.995 5.840 2.069 0.00 0.00 0 +ATOM 234 H 1 1 -5.900 6.304 3.174 0.00 0.00 0 +ATOM 235 O 1 1 -3.164 5.482 5.611 0.00 0.00 0 +ATOM 236 H 1 1 -3.214 5.285 6.552 0.00 0.00 0 +ATOM 237 H 1 1 -3.351 4.580 5.270 0.00 0.00 0 +ATOM 238 O 1 1 -5.500 6.572 4.784 0.00 0.00 0 +ATOM 239 H 1 1 -5.483 7.601 4.963 0.00 0.00 0 +ATOM 240 H 1 1 -4.597 6.386 5.025 0.00 0.00 0 +ATOM 241 O 1 1 -1.233 0.884 1.229 0.00 0.00 0 +ATOM 242 H 1 1 -1.176 0.876 0.232 0.00 0.00 0 +ATOM 243 H 1 1 -0.324 1.481 1.382 0.00 0.00 0 +ATOM 244 O 1 1 0.865 2.322 1.886 0.00 0.00 0 +ATOM 245 H 1 1 0.812 2.242 2.805 0.00 0.00 0 +ATOM 246 H 1 1 1.855 2.060 1.674 0.00 0.00 0 +ATOM 247 O 1 1 -1.419 1.302 5.273 0.00 0.00 0 +ATOM 248 H 1 1 -2.080 1.977 5.052 0.00 0.00 0 +ATOM 249 H 1 1 -0.585 1.759 4.934 0.00 0.00 0 +ATOM 250 O 1 1 0.905 2.558 4.550 0.00 0.00 0 +ATOM 251 H 1 1 1.069 3.509 4.805 0.00 0.00 0 +ATOM 252 H 1 1 1.801 2.223 4.867 0.00 0.00 0 +ATOM 253 O 1 1 1.122 5.040 1.249 0.00 0.00 0 +ATOM 254 H 1 1 0.896 4.143 1.545 0.00 0.00 0 +ATOM 255 H 1 1 0.447 5.595 1.693 0.00 0.00 0 +ATOM 256 O 1 1 -1.251 6.561 2.179 0.00 0.00 0 +ATOM 257 H 1 1 -2.132 6.071 2.127 0.00 0.00 0 +ATOM 258 H 1 1 -1.147 6.671 3.120 0.00 0.00 0 +ATOM 259 O 1 1 1.170 5.065 5.289 0.00 0.00 0 +ATOM 260 H 1 1 1.207 5.294 6.229 0.00 0.00 0 +ATOM 261 H 1 1 1.808 5.793 5.023 0.00 0.00 0 +ATOM 262 O 1 1 -1.130 6.729 4.644 0.00 0.00 0 +ATOM 263 H 1 1 -1.942 6.411 5.044 0.00 0.00 0 +ATOM 264 H 1 1 -0.519 5.915 4.823 0.00 0.00 0 +ATOM 265 O 1 1 3.572 1.229 1.478 0.00 0.00 0 +ATOM 266 H 1 1 3.553 1.228 0.520 0.00 0.00 0 +ATOM 267 H 1 1 3.445 0.281 1.565 0.00 0.00 0 +ATOM 268 O 1 1 5.826 2.455 2.138 0.00 0.00 0 +ATOM 269 H 1 1 5.011 1.916 2.012 0.00 0.00 0 +ATOM 270 H 1 1 5.599 3.289 1.618 0.00 0.00 0 +ATOM 271 O 1 1 3.376 1.801 5.365 0.00 0.00 0 +ATOM 272 H 1 1 3.533 1.687 6.378 0.00 0.00 0 +ATOM 273 H 1 1 4.319 2.183 5.156 0.00 0.00 0 +ATOM 274 O 1 1 5.734 2.678 4.647 0.00 0.00 0 +ATOM 275 H 1 1 5.740 2.623 3.647 0.00 0.00 0 +ATOM 276 H 1 1 5.863 3.632 4.762 0.00 0.00 0 +ATOM 277 O 1 1 5.658 4.850 0.918 0.00 0.00 0 +ATOM 278 H 1 1 5.829 4.925 -0.047 0.00 0.00 0 +ATOM 279 H 1 1 6.393 5.388 1.260 0.00 0.00 0 +ATOM 280 O 1 1 3.574 6.078 1.917 0.00 0.00 0 +ATOM 281 H 1 1 2.733 5.654 1.674 0.00 0.00 0 +ATOM 282 H 1 1 4.325 5.548 1.442 0.00 0.00 0 +ATOM 283 O 1 1 5.492 5.741 5.288 0.00 0.00 0 +ATOM 284 H 1 1 5.646 5.590 6.293 0.00 0.00 0 +ATOM 285 H 1 1 6.387 6.024 4.991 0.00 0.00 0 +ATOM 286 O 1 1 3.175 6.588 4.557 0.00 0.00 0 +ATOM 287 H 1 1 3.489 6.302 3.614 0.00 0.00 0 +ATOM 288 H 1 1 4.060 6.272 5.026 0.00 0.00 0 +END +TITLE Step: 750 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.328 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.344 -6.725 -5.576 0.00 0.00 0 +ATOM 2 H 1 1 -4.667 -6.099 -5.178 0.00 0.00 0 +ATOM 3 H 1 1 -6.124 -6.314 -5.163 0.00 0.00 0 +ATOM 4 O 1 1 -3.556 -4.992 -4.675 0.00 0.00 0 +ATOM 5 H 1 1 -3.151 -5.028 -3.770 0.00 0.00 0 +ATOM 6 H 1 1 -3.814 -4.084 -4.953 0.00 0.00 0 +ATOM 7 O 1 1 -5.202 -6.315 -1.279 0.00 0.00 0 +ATOM 8 H 1 1 -6.100 -5.994 -1.502 0.00 0.00 0 +ATOM 9 H 1 1 -5.271 -6.572 -0.291 0.00 0.00 0 +ATOM 10 O 1 1 -3.141 -4.972 -2.021 0.00 0.00 0 +ATOM 11 H 1 1 -3.956 -5.571 -1.728 0.00 0.00 0 +ATOM 12 H 1 1 -3.540 -4.096 -1.844 0.00 0.00 0 +ATOM 13 O 1 1 -3.640 -2.412 -5.384 0.00 0.00 0 +ATOM 14 H 1 1 -2.872 -1.927 -5.125 0.00 0.00 0 +ATOM 15 H 1 1 -3.630 -2.246 -6.335 0.00 0.00 0 +ATOM 16 O 1 1 -5.858 -1.030 -4.675 0.00 0.00 0 +ATOM 17 H 1 1 -5.099 -1.564 -4.753 0.00 0.00 0 +ATOM 18 H 1 1 -5.897 -0.950 -3.687 0.00 0.00 0 +ATOM 19 O 1 1 -3.629 -2.438 -1.396 0.00 0.00 0 +ATOM 20 H 1 1 -2.702 -2.202 -1.533 0.00 0.00 0 +ATOM 21 H 1 1 -3.679 -2.408 -0.383 0.00 0.00 0 +ATOM 22 O 1 1 -5.807 -0.967 -1.995 0.00 0.00 0 +ATOM 23 H 1 1 -5.027 -1.492 -1.622 0.00 0.00 0 +ATOM 24 H 1 1 -6.419 -1.741 -1.729 0.00 0.00 0 +ATOM 25 O 1 1 -1.296 -6.563 -5.475 0.00 0.00 0 +ATOM 26 H 1 1 -2.020 -5.981 -5.294 0.00 0.00 0 +ATOM 27 H 1 1 -1.204 -6.392 -6.473 0.00 0.00 0 +ATOM 28 O 1 1 1.092 -5.326 -4.662 0.00 0.00 0 +ATOM 29 H 1 1 0.296 -5.863 -4.698 0.00 0.00 0 +ATOM 30 H 1 1 1.192 -5.387 -3.717 0.00 0.00 0 +ATOM 31 O 1 1 -1.027 -6.675 -1.424 0.00 0.00 0 +ATOM 32 H 1 1 -1.720 -6.012 -1.757 0.00 0.00 0 +ATOM 33 H 1 1 -1.199 -6.610 -0.402 0.00 0.00 0 +ATOM 34 O 1 1 1.388 -5.262 -2.106 0.00 0.00 0 +ATOM 35 H 1 1 0.701 -5.709 -1.624 0.00 0.00 0 +ATOM 36 H 1 1 2.172 -5.811 -1.749 0.00 0.00 0 +ATOM 37 O 1 1 1.035 -2.568 -5.211 0.00 0.00 0 +ATOM 38 H 1 1 1.175 -3.461 -4.907 0.00 0.00 0 +ATOM 39 H 1 1 1.141 -2.750 -6.193 0.00 0.00 0 +ATOM 40 O 1 1 -1.395 -1.130 -4.505 0.00 0.00 0 +ATOM 41 H 1 1 -0.519 -1.573 -4.619 0.00 0.00 0 +ATOM 42 H 1 1 -1.468 -1.279 -3.583 0.00 0.00 0 +ATOM 43 O 1 1 1.370 -2.792 -1.296 0.00 0.00 0 +ATOM 44 H 1 1 1.407 -3.813 -1.526 0.00 0.00 0 +ATOM 45 H 1 1 2.278 -2.437 -1.518 0.00 0.00 0 +ATOM 46 O 1 1 -1.057 -1.550 -1.861 0.00 0.00 0 +ATOM 47 H 1 1 -0.186 -1.896 -1.611 0.00 0.00 0 +ATOM 48 H 1 1 -0.881 -0.614 -1.618 0.00 0.00 0 +ATOM 49 O 1 1 3.582 -6.170 -5.530 0.00 0.00 0 +ATOM 50 H 1 1 2.683 -5.824 -5.255 0.00 0.00 0 +ATOM 51 H 1 1 3.421 -6.054 -6.548 0.00 0.00 0 +ATOM 52 O 1 1 6.094 -5.307 -4.688 0.00 0.00 0 +ATOM 53 H 1 1 5.200 -5.645 -4.939 0.00 0.00 0 +ATOM 54 H 1 1 5.986 -4.395 -4.822 0.00 0.00 0 +ATOM 55 O 1 1 3.347 -6.667 -1.233 0.00 0.00 0 +ATOM 56 H 1 1 3.382 -7.616 -1.408 0.00 0.00 0 +ATOM 57 H 1 1 3.345 -6.742 -0.275 0.00 0.00 0 +ATOM 58 O 1 1 6.007 -5.517 -1.970 0.00 0.00 0 +ATOM 59 H 1 1 6.056 -5.454 -2.922 0.00 0.00 0 +ATOM 60 H 1 1 5.144 -5.880 -1.831 0.00 0.00 0 +ATOM 61 O 1 1 5.642 -2.269 -5.722 0.00 0.00 0 +ATOM 62 H 1 1 6.358 -1.803 -5.252 0.00 0.00 0 +ATOM 63 H 1 1 4.872 -1.738 -5.463 0.00 0.00 0 +ATOM 64 O 1 1 3.358 -1.199 -4.672 0.00 0.00 0 +ATOM 65 H 1 1 2.438 -1.539 -4.791 0.00 0.00 0 +ATOM 66 H 1 1 3.386 -1.496 -3.689 0.00 0.00 0 +ATOM 67 O 1 1 6.192 -2.861 -1.084 0.00 0.00 0 +ATOM 68 H 1 1 6.195 -3.792 -1.359 0.00 0.00 0 +ATOM 69 H 1 1 5.865 -2.955 -0.210 0.00 0.00 0 +ATOM 70 O 1 1 3.619 -1.523 -2.075 0.00 0.00 0 +ATOM 71 H 1 1 4.450 -1.996 -1.714 0.00 0.00 0 +ATOM 72 H 1 1 3.681 -0.640 -1.596 0.00 0.00 0 +ATOM 73 O 1 1 -5.813 1.560 -5.407 0.00 0.00 0 +ATOM 74 H 1 1 -5.906 0.590 -5.110 0.00 0.00 0 +ATOM 75 H 1 1 -5.700 1.398 -6.365 0.00 0.00 0 +ATOM 76 O 1 1 -3.464 2.836 -4.369 0.00 0.00 0 +ATOM 77 H 1 1 -4.150 2.255 -4.640 0.00 0.00 0 +ATOM 78 H 1 1 -2.607 2.371 -4.777 0.00 0.00 0 +ATOM 79 O 1 1 -5.942 1.514 -1.141 0.00 0.00 0 +ATOM 80 H 1 1 -5.985 0.563 -1.491 0.00 0.00 0 +ATOM 81 H 1 1 -6.873 1.778 -1.524 0.00 0.00 0 +ATOM 82 O 1 1 -3.071 3.016 -1.758 0.00 0.00 0 +ATOM 83 H 1 1 -3.401 2.995 -2.670 0.00 0.00 0 +ATOM 84 H 1 1 -3.947 2.718 -1.487 0.00 0.00 0 +ATOM 85 O 1 1 -3.150 5.287 -5.136 0.00 0.00 0 +ATOM 86 H 1 1 -3.251 4.342 -4.907 0.00 0.00 0 +ATOM 87 H 1 1 -4.107 5.504 -5.026 0.00 0.00 0 +ATOM 88 O 1 1 -5.610 6.306 -4.759 0.00 0.00 0 +ATOM 89 H 1 1 -5.565 7.276 -5.112 0.00 0.00 0 +ATOM 90 H 1 1 -5.553 6.342 -3.750 0.00 0.00 0 +ATOM 91 O 1 1 -3.025 5.450 -0.822 0.00 0.00 0 +ATOM 92 H 1 1 -2.919 4.535 -1.188 0.00 0.00 0 +ATOM 93 H 1 1 -2.145 5.785 -1.160 0.00 0.00 0 +ATOM 94 O 1 1 -5.390 6.731 -2.086 0.00 0.00 0 +ATOM 95 H 1 1 -5.348 7.669 -1.812 0.00 0.00 0 +ATOM 96 H 1 1 -4.681 6.373 -1.512 0.00 0.00 0 +ATOM 97 O 1 1 -1.568 1.375 -5.306 0.00 0.00 0 +ATOM 98 H 1 1 -1.532 0.441 -4.881 0.00 0.00 0 +ATOM 99 H 1 1 -1.412 1.139 -6.275 0.00 0.00 0 +ATOM 100 O 1 1 0.863 2.505 -4.907 0.00 0.00 0 +ATOM 101 H 1 1 -0.074 2.171 -5.131 0.00 0.00 0 +ATOM 102 H 1 1 0.911 3.446 -5.269 0.00 0.00 0 +ATOM 103 O 1 1 -1.030 1.169 -1.435 0.00 0.00 0 +ATOM 104 H 1 1 -1.685 1.885 -1.692 0.00 0.00 0 +ATOM 105 H 1 1 -0.181 1.632 -1.766 0.00 0.00 0 +ATOM 106 O 1 1 1.363 2.293 -2.091 0.00 0.00 0 +ATOM 107 H 1 1 1.413 2.394 -3.118 0.00 0.00 0 +ATOM 108 H 1 1 1.519 3.241 -1.881 0.00 0.00 0 +ATOM 109 O 1 1 1.268 5.157 -5.368 0.00 0.00 0 +ATOM 110 H 1 1 0.546 5.596 -4.891 0.00 0.00 0 +ATOM 111 H 1 1 2.014 5.687 -5.129 0.00 0.00 0 +ATOM 112 O 1 1 -0.932 6.661 -4.505 0.00 0.00 0 +ATOM 113 H 1 1 -1.052 7.519 -4.905 0.00 0.00 0 +ATOM 114 H 1 1 -1.722 6.236 -4.810 0.00 0.00 0 +ATOM 115 O 1 1 1.456 4.845 -1.412 0.00 0.00 0 +ATOM 116 H 1 1 0.693 5.433 -1.693 0.00 0.00 0 +ATOM 117 H 1 1 1.311 5.025 -0.457 0.00 0.00 0 +ATOM 118 O 1 1 -0.588 6.423 -1.934 0.00 0.00 0 +ATOM 119 H 1 1 -0.711 7.408 -1.636 0.00 0.00 0 +ATOM 120 H 1 1 -0.783 6.561 -2.951 0.00 0.00 0 +ATOM 121 O 1 1 3.600 1.429 -5.339 0.00 0.00 0 +ATOM 122 H 1 1 3.612 0.514 -4.920 0.00 0.00 0 +ATOM 123 H 1 1 2.679 1.575 -5.216 0.00 0.00 0 +ATOM 124 O 1 1 5.590 2.968 -4.618 0.00 0.00 0 +ATOM 125 H 1 1 6.426 2.533 -4.944 0.00 0.00 0 +ATOM 126 H 1 1 4.849 2.434 -5.016 0.00 0.00 0 +ATOM 127 O 1 1 3.450 1.054 -1.023 0.00 0.00 0 +ATOM 128 H 1 1 2.696 1.443 -1.533 0.00 0.00 0 +ATOM 129 H 1 1 4.187 1.609 -1.504 0.00 0.00 0 +ATOM 130 O 1 1 5.366 2.428 -2.141 0.00 0.00 0 +ATOM 131 H 1 1 5.409 2.673 -3.153 0.00 0.00 0 +ATOM 132 H 1 1 5.543 3.366 -1.854 0.00 0.00 0 +ATOM 133 O 1 1 5.624 5.463 -5.431 0.00 0.00 0 +ATOM 134 H 1 1 6.546 5.827 -5.198 0.00 0.00 0 +ATOM 135 H 1 1 5.724 4.565 -5.080 0.00 0.00 0 +ATOM 136 O 1 1 3.483 6.791 -4.738 0.00 0.00 0 +ATOM 137 H 1 1 3.531 7.696 -5.089 0.00 0.00 0 +ATOM 138 H 1 1 4.253 6.426 -5.130 0.00 0.00 0 +ATOM 139 O 1 1 5.800 5.109 -1.540 0.00 0.00 0 +ATOM 140 H 1 1 6.582 5.679 -1.826 0.00 0.00 0 +ATOM 141 H 1 1 4.985 5.572 -1.792 0.00 0.00 0 +ATOM 142 O 1 1 3.540 6.294 -2.026 0.00 0.00 0 +ATOM 143 H 1 1 2.790 5.654 -1.898 0.00 0.00 0 +ATOM 144 H 1 1 3.392 6.447 -2.979 0.00 0.00 0 +ATOM 145 O 1 1 -5.628 -6.854 1.124 0.00 0.00 0 +ATOM 146 H 1 1 -6.444 -6.436 1.572 0.00 0.00 0 +ATOM 147 H 1 1 -5.669 -7.780 1.533 0.00 0.00 0 +ATOM 148 O 1 1 -3.378 -5.009 1.648 0.00 0.00 0 +ATOM 149 H 1 1 -4.135 -5.505 1.397 0.00 0.00 0 +ATOM 150 H 1 1 -2.595 -5.545 1.377 0.00 0.00 0 +ATOM 151 O 1 1 -5.303 -6.422 5.222 0.00 0.00 0 +ATOM 152 H 1 1 -5.152 -6.526 6.145 0.00 0.00 0 +ATOM 153 H 1 1 -6.212 -5.997 5.146 0.00 0.00 0 +ATOM 154 O 1 1 -3.212 -4.885 4.303 0.00 0.00 0 +ATOM 155 H 1 1 -3.215 -4.775 3.360 0.00 0.00 0 +ATOM 156 H 1 1 -3.989 -5.519 4.444 0.00 0.00 0 +ATOM 157 O 1 1 -3.605 -2.240 1.174 0.00 0.00 0 +ATOM 158 H 1 1 -3.376 -3.156 1.437 0.00 0.00 0 +ATOM 159 H 1 1 -2.817 -1.783 1.522 0.00 0.00 0 +ATOM 160 O 1 1 -5.983 -1.497 1.842 0.00 0.00 0 +ATOM 161 H 1 1 -5.111 -1.812 1.507 0.00 0.00 0 +ATOM 162 H 1 1 -5.744 -0.539 1.852 0.00 0.00 0 +ATOM 163 O 1 1 -3.447 -2.387 5.413 0.00 0.00 0 +ATOM 164 H 1 1 -3.354 -3.345 5.098 0.00 0.00 0 +ATOM 165 H 1 1 -2.507 -2.151 5.281 0.00 0.00 0 +ATOM 166 O 1 1 -5.894 -1.489 4.686 0.00 0.00 0 +ATOM 167 H 1 1 -5.798 -1.558 3.731 0.00 0.00 0 +ATOM 168 H 1 1 -5.015 -1.801 4.979 0.00 0.00 0 +ATOM 169 O 1 1 -1.211 -6.557 1.230 0.00 0.00 0 +ATOM 170 H 1 1 -0.321 -6.216 1.552 0.00 0.00 0 +ATOM 171 H 1 1 -1.223 -7.459 1.578 0.00 0.00 0 +ATOM 172 O 1 1 1.211 -5.322 1.779 0.00 0.00 0 +ATOM 173 H 1 1 1.353 -5.170 2.733 0.00 0.00 0 +ATOM 174 H 1 1 2.025 -5.762 1.615 0.00 0.00 0 +ATOM 175 O 1 1 -1.189 -6.225 5.311 0.00 0.00 0 +ATOM 176 H 1 1 -1.939 -5.804 4.806 0.00 0.00 0 +ATOM 177 H 1 1 -1.120 -7.134 4.874 0.00 0.00 0 +ATOM 178 O 1 1 1.140 -5.210 4.533 0.00 0.00 0 +ATOM 179 H 1 1 0.308 -5.604 4.883 0.00 0.00 0 +ATOM 180 H 1 1 1.100 -4.312 4.959 0.00 0.00 0 +ATOM 181 O 1 1 0.878 -2.594 1.257 0.00 0.00 0 +ATOM 182 H 1 1 1.159 -2.643 0.331 0.00 0.00 0 +ATOM 183 H 1 1 0.768 -3.498 1.515 0.00 0.00 0 +ATOM 184 O 1 1 -1.347 -1.453 2.237 0.00 0.00 0 +ATOM 185 H 1 1 -0.616 -1.773 1.702 0.00 0.00 0 +ATOM 186 H 1 1 -1.219 -0.505 1.919 0.00 0.00 0 +ATOM 187 O 1 1 0.878 -2.863 5.587 0.00 0.00 0 +ATOM 188 H 1 1 0.059 -2.267 5.292 0.00 0.00 0 +ATOM 189 H 1 1 1.518 -2.195 5.143 0.00 0.00 0 +ATOM 190 O 1 1 -1.082 -1.388 4.767 0.00 0.00 0 +ATOM 191 H 1 1 -1.498 -1.405 3.832 0.00 0.00 0 +ATOM 192 H 1 1 -1.112 -0.427 4.910 0.00 0.00 0 +ATOM 193 O 1 1 3.398 -6.945 1.425 0.00 0.00 0 +ATOM 194 H 1 1 4.255 -6.502 1.659 0.00 0.00 0 +ATOM 195 H 1 1 3.535 -7.865 1.669 0.00 0.00 0 +ATOM 196 O 1 1 5.622 -5.619 2.206 0.00 0.00 0 +ATOM 197 H 1 1 5.600 -5.453 3.195 0.00 0.00 0 +ATOM 198 H 1 1 5.463 -4.697 1.875 0.00 0.00 0 +ATOM 199 O 1 1 3.397 -6.266 5.223 0.00 0.00 0 +ATOM 200 H 1 1 2.661 -5.832 4.804 0.00 0.00 0 +ATOM 201 H 1 1 3.300 -7.226 4.992 0.00 0.00 0 +ATOM 202 O 1 1 5.722 -5.273 4.796 0.00 0.00 0 +ATOM 203 H 1 1 4.938 -5.700 5.154 0.00 0.00 0 +ATOM 204 H 1 1 5.438 -4.324 4.973 0.00 0.00 0 +ATOM 205 O 1 1 5.215 -2.945 1.309 0.00 0.00 0 +ATOM 206 H 1 1 5.847 -2.497 1.908 0.00 0.00 0 +ATOM 207 H 1 1 4.484 -2.312 1.551 0.00 0.00 0 +ATOM 208 O 1 1 3.106 -1.399 1.975 0.00 0.00 0 +ATOM 209 H 1 1 2.241 -1.747 1.740 0.00 0.00 0 +ATOM 210 H 1 1 2.915 -1.231 2.934 0.00 0.00 0 +ATOM 211 O 1 1 5.228 -2.546 5.133 0.00 0.00 0 +ATOM 212 H 1 1 5.405 -2.377 6.160 0.00 0.00 0 +ATOM 213 H 1 1 6.136 -2.116 4.848 0.00 0.00 0 +ATOM 214 O 1 1 2.932 -1.150 4.670 0.00 0.00 0 +ATOM 215 H 1 1 3.738 -1.714 4.788 0.00 0.00 0 +ATOM 216 H 1 1 3.195 -0.257 4.918 0.00 0.00 0 +ATOM 217 O 1 1 -5.578 1.095 1.390 0.00 0.00 0 +ATOM 218 H 1 1 -5.605 1.299 0.455 0.00 0.00 0 +ATOM 219 H 1 1 -6.370 1.482 1.699 0.00 0.00 0 +ATOM 220 O 1 1 -3.382 2.450 2.247 0.00 0.00 0 +ATOM 221 H 1 1 -4.148 1.866 1.982 0.00 0.00 0 +ATOM 222 H 1 1 -2.622 1.916 1.884 0.00 0.00 0 +ATOM 223 O 1 1 -5.634 1.163 5.386 0.00 0.00 0 +ATOM 224 H 1 1 -5.812 0.230 5.217 0.00 0.00 0 +ATOM 225 H 1 1 -6.381 1.619 4.919 0.00 0.00 0 +ATOM 226 O 1 1 -3.572 2.963 4.788 0.00 0.00 0 +ATOM 227 H 1 1 -3.526 2.813 3.759 0.00 0.00 0 +ATOM 228 H 1 1 -4.235 2.201 5.066 0.00 0.00 0 +ATOM 229 O 1 1 -3.378 5.164 1.859 0.00 0.00 0 +ATOM 230 H 1 1 -3.245 5.419 0.920 0.00 0.00 0 +ATOM 231 H 1 1 -3.232 4.212 1.859 0.00 0.00 0 +ATOM 232 O 1 1 -5.885 6.252 2.182 0.00 0.00 0 +ATOM 233 H 1 1 -4.995 5.870 2.060 0.00 0.00 0 +ATOM 234 H 1 1 -5.924 6.332 3.096 0.00 0.00 0 +ATOM 235 O 1 1 -3.167 5.486 5.613 0.00 0.00 0 +ATOM 236 H 1 1 -3.192 5.297 6.564 0.00 0.00 0 +ATOM 237 H 1 1 -3.400 4.586 5.284 0.00 0.00 0 +ATOM 238 O 1 1 -5.492 6.583 4.787 0.00 0.00 0 +ATOM 239 H 1 1 -5.456 7.614 4.944 0.00 0.00 0 +ATOM 240 H 1 1 -4.573 6.370 4.961 0.00 0.00 0 +ATOM 241 O 1 1 -1.240 0.894 1.237 0.00 0.00 0 +ATOM 242 H 1 1 -1.182 0.944 0.236 0.00 0.00 0 +ATOM 243 H 1 1 -0.371 1.429 1.426 0.00 0.00 0 +ATOM 244 O 1 1 0.873 2.318 1.879 0.00 0.00 0 +ATOM 245 H 1 1 0.838 2.298 2.864 0.00 0.00 0 +ATOM 246 H 1 1 1.842 2.145 1.657 0.00 0.00 0 +ATOM 247 O 1 1 -1.401 1.311 5.286 0.00 0.00 0 +ATOM 248 H 1 1 -2.075 1.984 5.013 0.00 0.00 0 +ATOM 249 H 1 1 -0.592 1.720 4.916 0.00 0.00 0 +ATOM 250 O 1 1 0.901 2.542 4.562 0.00 0.00 0 +ATOM 251 H 1 1 1.063 3.452 4.823 0.00 0.00 0 +ATOM 252 H 1 1 1.782 2.156 4.838 0.00 0.00 0 +ATOM 253 O 1 1 1.125 5.035 1.261 0.00 0.00 0 +ATOM 254 H 1 1 0.860 4.132 1.535 0.00 0.00 0 +ATOM 255 H 1 1 0.493 5.593 1.697 0.00 0.00 0 +ATOM 256 O 1 1 -1.247 6.562 2.167 0.00 0.00 0 +ATOM 257 H 1 1 -2.106 6.122 2.105 0.00 0.00 0 +ATOM 258 H 1 1 -1.251 6.720 3.157 0.00 0.00 0 +ATOM 259 O 1 1 1.162 5.068 5.278 0.00 0.00 0 +ATOM 260 H 1 1 1.213 5.312 6.233 0.00 0.00 0 +ATOM 261 H 1 1 1.819 5.796 5.008 0.00 0.00 0 +ATOM 262 O 1 1 -1.143 6.729 4.654 0.00 0.00 0 +ATOM 263 H 1 1 -1.984 6.364 5.105 0.00 0.00 0 +ATOM 264 H 1 1 -0.500 5.978 4.848 0.00 0.00 0 +ATOM 265 O 1 1 3.579 1.221 1.480 0.00 0.00 0 +ATOM 266 H 1 1 3.520 1.241 0.497 0.00 0.00 0 +ATOM 267 H 1 1 3.416 0.232 1.539 0.00 0.00 0 +ATOM 268 O 1 1 5.823 2.459 2.110 0.00 0.00 0 +ATOM 269 H 1 1 5.003 1.894 1.973 0.00 0.00 0 +ATOM 270 H 1 1 5.635 3.335 1.616 0.00 0.00 0 +ATOM 271 O 1 1 3.354 1.821 5.367 0.00 0.00 0 +ATOM 272 H 1 1 3.497 1.686 6.371 0.00 0.00 0 +ATOM 273 H 1 1 4.337 2.145 5.167 0.00 0.00 0 +ATOM 274 O 1 1 5.724 2.683 4.660 0.00 0.00 0 +ATOM 275 H 1 1 5.729 2.633 3.666 0.00 0.00 0 +ATOM 276 H 1 1 5.897 3.637 4.774 0.00 0.00 0 +ATOM 277 O 1 1 5.651 4.846 0.921 0.00 0.00 0 +ATOM 278 H 1 1 5.818 4.983 -0.081 0.00 0.00 0 +ATOM 279 H 1 1 6.415 5.409 1.251 0.00 0.00 0 +ATOM 280 O 1 1 3.581 6.082 1.927 0.00 0.00 0 +ATOM 281 H 1 1 2.731 5.577 1.643 0.00 0.00 0 +ATOM 282 H 1 1 4.282 5.521 1.437 0.00 0.00 0 +ATOM 283 O 1 1 5.484 5.731 5.287 0.00 0.00 0 +ATOM 284 H 1 1 5.608 5.601 6.287 0.00 0.00 0 +ATOM 285 H 1 1 6.386 5.970 5.006 0.00 0.00 0 +ATOM 286 O 1 1 3.161 6.587 4.568 0.00 0.00 0 +ATOM 287 H 1 1 3.473 6.334 3.689 0.00 0.00 0 +ATOM 288 H 1 1 4.004 6.305 5.053 0.00 0.00 0 +END +TITLE Step: 760 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.333 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.364 -6.727 -5.575 0.00 0.00 0 +ATOM 2 H 1 1 -4.657 -6.134 -5.109 0.00 0.00 0 +ATOM 3 H 1 1 -6.099 -6.299 -5.170 0.00 0.00 0 +ATOM 4 O 1 1 -3.563 -4.981 -4.688 0.00 0.00 0 +ATOM 5 H 1 1 -3.199 -5.031 -3.807 0.00 0.00 0 +ATOM 6 H 1 1 -3.810 -4.029 -4.882 0.00 0.00 0 +ATOM 7 O 1 1 -5.206 -6.325 -1.269 0.00 0.00 0 +ATOM 8 H 1 1 -6.130 -5.977 -1.491 0.00 0.00 0 +ATOM 9 H 1 1 -5.335 -6.541 -0.344 0.00 0.00 0 +ATOM 10 O 1 1 -3.150 -4.984 -2.005 0.00 0.00 0 +ATOM 11 H 1 1 -3.930 -5.585 -1.772 0.00 0.00 0 +ATOM 12 H 1 1 -3.521 -4.070 -1.802 0.00 0.00 0 +ATOM 13 O 1 1 -3.647 -2.425 -5.390 0.00 0.00 0 +ATOM 14 H 1 1 -2.900 -1.906 -5.072 0.00 0.00 0 +ATOM 15 H 1 1 -3.626 -2.274 -6.346 0.00 0.00 0 +ATOM 16 O 1 1 -5.857 -1.016 -4.678 0.00 0.00 0 +ATOM 17 H 1 1 -5.080 -1.604 -4.758 0.00 0.00 0 +ATOM 18 H 1 1 -5.868 -0.977 -3.674 0.00 0.00 0 +ATOM 19 O 1 1 -3.627 -2.437 -1.396 0.00 0.00 0 +ATOM 20 H 1 1 -2.673 -2.252 -1.600 0.00 0.00 0 +ATOM 21 H 1 1 -3.682 -2.395 -0.391 0.00 0.00 0 +ATOM 22 O 1 1 -5.815 -0.980 -1.985 0.00 0.00 0 +ATOM 23 H 1 1 -5.039 -1.466 -1.691 0.00 0.00 0 +ATOM 24 H 1 1 -6.422 -1.752 -1.740 0.00 0.00 0 +ATOM 25 O 1 1 -1.289 -6.561 -5.459 0.00 0.00 0 +ATOM 26 H 1 1 -2.009 -5.937 -5.293 0.00 0.00 0 +ATOM 27 H 1 1 -1.255 -6.465 -6.442 0.00 0.00 0 +ATOM 28 O 1 1 1.107 -5.314 -4.670 0.00 0.00 0 +ATOM 29 H 1 1 0.260 -5.879 -4.775 0.00 0.00 0 +ATOM 30 H 1 1 1.227 -5.357 -3.670 0.00 0.00 0 +ATOM 31 O 1 1 -1.011 -6.661 -1.442 0.00 0.00 0 +ATOM 32 H 1 1 -1.684 -6.036 -1.798 0.00 0.00 0 +ATOM 33 H 1 1 -1.198 -6.582 -0.477 0.00 0.00 0 +ATOM 34 O 1 1 1.397 -5.252 -2.104 0.00 0.00 0 +ATOM 35 H 1 1 0.669 -5.693 -1.643 0.00 0.00 0 +ATOM 36 H 1 1 2.189 -5.865 -1.764 0.00 0.00 0 +ATOM 37 O 1 1 1.041 -2.569 -5.192 0.00 0.00 0 +ATOM 38 H 1 1 1.196 -3.493 -4.892 0.00 0.00 0 +ATOM 39 H 1 1 1.157 -2.768 -6.164 0.00 0.00 0 +ATOM 40 O 1 1 -1.393 -1.137 -4.501 0.00 0.00 0 +ATOM 41 H 1 1 -0.518 -1.634 -4.656 0.00 0.00 0 +ATOM 42 H 1 1 -1.500 -1.340 -3.543 0.00 0.00 0 +ATOM 43 O 1 1 1.381 -2.800 -1.296 0.00 0.00 0 +ATOM 44 H 1 1 1.412 -3.778 -1.560 0.00 0.00 0 +ATOM 45 H 1 1 2.236 -2.428 -1.560 0.00 0.00 0 +ATOM 46 O 1 1 -1.061 -1.538 -1.877 0.00 0.00 0 +ATOM 47 H 1 1 -0.226 -1.925 -1.590 0.00 0.00 0 +ATOM 48 H 1 1 -0.914 -0.600 -1.654 0.00 0.00 0 +ATOM 49 O 1 1 3.595 -6.172 -5.539 0.00 0.00 0 +ATOM 50 H 1 1 2.710 -5.767 -5.257 0.00 0.00 0 +ATOM 51 H 1 1 3.447 -6.087 -6.493 0.00 0.00 0 +ATOM 52 O 1 1 6.097 -5.307 -4.686 0.00 0.00 0 +ATOM 53 H 1 1 5.247 -5.588 -4.996 0.00 0.00 0 +ATOM 54 H 1 1 5.948 -4.372 -4.797 0.00 0.00 0 +ATOM 55 O 1 1 3.350 -6.673 -1.234 0.00 0.00 0 +ATOM 56 H 1 1 3.438 -7.713 -1.397 0.00 0.00 0 +ATOM 57 H 1 1 3.391 -6.737 -0.281 0.00 0.00 0 +ATOM 58 O 1 1 6.025 -5.522 -1.968 0.00 0.00 0 +ATOM 59 H 1 1 6.132 -5.530 -2.945 0.00 0.00 0 +ATOM 60 H 1 1 5.139 -5.849 -1.881 0.00 0.00 0 +ATOM 61 O 1 1 5.648 -2.275 -5.732 0.00 0.00 0 +ATOM 62 H 1 1 6.350 -1.753 -5.245 0.00 0.00 0 +ATOM 63 H 1 1 4.838 -1.673 -5.419 0.00 0.00 0 +ATOM 64 O 1 1 3.351 -1.196 -4.660 0.00 0.00 0 +ATOM 65 H 1 1 2.474 -1.516 -4.860 0.00 0.00 0 +ATOM 66 H 1 1 3.398 -1.435 -3.651 0.00 0.00 0 +ATOM 67 O 1 1 6.192 -2.867 -1.086 0.00 0.00 0 +ATOM 68 H 1 1 6.212 -3.845 -1.402 0.00 0.00 0 +ATOM 69 H 1 1 5.916 -2.964 -0.085 0.00 0.00 0 +ATOM 70 O 1 1 3.601 -1.508 -2.085 0.00 0.00 0 +ATOM 71 H 1 1 4.466 -1.945 -1.753 0.00 0.00 0 +ATOM 72 H 1 1 3.651 -0.626 -1.611 0.00 0.00 0 +ATOM 73 O 1 1 -5.822 1.552 -5.408 0.00 0.00 0 +ATOM 74 H 1 1 -5.965 0.612 -5.112 0.00 0.00 0 +ATOM 75 H 1 1 -5.746 1.446 -6.347 0.00 0.00 0 +ATOM 76 O 1 1 -3.445 2.852 -4.378 0.00 0.00 0 +ATOM 77 H 1 1 -4.195 2.256 -4.595 0.00 0.00 0 +ATOM 78 H 1 1 -2.666 2.378 -4.812 0.00 0.00 0 +ATOM 79 O 1 1 -5.934 1.515 -1.147 0.00 0.00 0 +ATOM 80 H 1 1 -6.015 0.555 -1.444 0.00 0.00 0 +ATOM 81 H 1 1 -6.861 1.732 -1.537 0.00 0.00 0 +ATOM 82 O 1 1 -3.078 3.021 -1.760 0.00 0.00 0 +ATOM 83 H 1 1 -3.356 2.929 -2.728 0.00 0.00 0 +ATOM 84 H 1 1 -3.944 2.730 -1.523 0.00 0.00 0 +ATOM 85 O 1 1 -3.145 5.290 -5.127 0.00 0.00 0 +ATOM 86 H 1 1 -3.285 4.347 -4.883 0.00 0.00 0 +ATOM 87 H 1 1 -4.141 5.511 -5.064 0.00 0.00 0 +ATOM 88 O 1 1 -5.604 6.303 -4.757 0.00 0.00 0 +ATOM 89 H 1 1 -5.532 7.248 -5.115 0.00 0.00 0 +ATOM 90 H 1 1 -5.564 6.430 -3.720 0.00 0.00 0 +ATOM 91 O 1 1 -3.027 5.444 -0.833 0.00 0.00 0 +ATOM 92 H 1 1 -2.927 4.539 -1.158 0.00 0.00 0 +ATOM 93 H 1 1 -2.196 5.770 -1.191 0.00 0.00 0 +ATOM 94 O 1 1 -5.396 6.720 -2.074 0.00 0.00 0 +ATOM 95 H 1 1 -5.375 7.636 -1.775 0.00 0.00 0 +ATOM 96 H 1 1 -4.669 6.428 -1.540 0.00 0.00 0 +ATOM 97 O 1 1 -1.563 1.366 -5.299 0.00 0.00 0 +ATOM 98 H 1 1 -1.567 0.438 -4.945 0.00 0.00 0 +ATOM 99 H 1 1 -1.441 1.181 -6.261 0.00 0.00 0 +ATOM 100 O 1 1 0.865 2.515 -4.905 0.00 0.00 0 +ATOM 101 H 1 1 -0.022 2.153 -5.132 0.00 0.00 0 +ATOM 102 H 1 1 0.941 3.395 -5.241 0.00 0.00 0 +ATOM 103 O 1 1 -1.046 1.178 -1.435 0.00 0.00 0 +ATOM 104 H 1 1 -1.669 1.870 -1.646 0.00 0.00 0 +ATOM 105 H 1 1 -0.182 1.592 -1.772 0.00 0.00 0 +ATOM 106 O 1 1 1.364 2.289 -2.107 0.00 0.00 0 +ATOM 107 H 1 1 1.397 2.382 -3.081 0.00 0.00 0 +ATOM 108 H 1 1 1.487 3.260 -1.885 0.00 0.00 0 +ATOM 109 O 1 1 1.266 5.163 -5.379 0.00 0.00 0 +ATOM 110 H 1 1 0.485 5.622 -4.883 0.00 0.00 0 +ATOM 111 H 1 1 1.991 5.716 -5.172 0.00 0.00 0 +ATOM 112 O 1 1 -0.930 6.660 -4.509 0.00 0.00 0 +ATOM 113 H 1 1 -1.081 7.484 -4.975 0.00 0.00 0 +ATOM 114 H 1 1 -1.803 6.220 -4.819 0.00 0.00 0 +ATOM 115 O 1 1 1.453 4.854 -1.417 0.00 0.00 0 +ATOM 116 H 1 1 0.704 5.482 -1.700 0.00 0.00 0 +ATOM 117 H 1 1 1.300 5.020 -0.417 0.00 0.00 0 +ATOM 118 O 1 1 -0.577 6.429 -1.959 0.00 0.00 0 +ATOM 119 H 1 1 -0.712 7.383 -1.655 0.00 0.00 0 +ATOM 120 H 1 1 -0.772 6.556 -2.970 0.00 0.00 0 +ATOM 121 O 1 1 3.598 1.417 -5.330 0.00 0.00 0 +ATOM 122 H 1 1 3.610 0.525 -4.980 0.00 0.00 0 +ATOM 123 H 1 1 2.648 1.570 -5.226 0.00 0.00 0 +ATOM 124 O 1 1 5.597 2.971 -4.621 0.00 0.00 0 +ATOM 125 H 1 1 6.418 2.543 -4.984 0.00 0.00 0 +ATOM 126 H 1 1 4.869 2.417 -5.042 0.00 0.00 0 +ATOM 127 O 1 1 3.448 1.049 -1.021 0.00 0.00 0 +ATOM 128 H 1 1 2.697 1.505 -1.491 0.00 0.00 0 +ATOM 129 H 1 1 4.195 1.585 -1.447 0.00 0.00 0 +ATOM 130 O 1 1 5.388 2.427 -2.143 0.00 0.00 0 +ATOM 131 H 1 1 5.379 2.664 -3.161 0.00 0.00 0 +ATOM 132 H 1 1 5.539 3.346 -1.812 0.00 0.00 0 +ATOM 133 O 1 1 5.625 5.456 -5.422 0.00 0.00 0 +ATOM 134 H 1 1 6.595 5.818 -5.280 0.00 0.00 0 +ATOM 135 H 1 1 5.688 4.507 -5.057 0.00 0.00 0 +ATOM 136 O 1 1 3.486 6.792 -4.712 0.00 0.00 0 +ATOM 137 H 1 1 3.594 7.668 -5.077 0.00 0.00 0 +ATOM 138 H 1 1 4.303 6.396 -5.140 0.00 0.00 0 +ATOM 139 O 1 1 5.805 5.098 -1.551 0.00 0.00 0 +ATOM 140 H 1 1 6.555 5.642 -1.890 0.00 0.00 0 +ATOM 141 H 1 1 4.969 5.573 -1.753 0.00 0.00 0 +ATOM 142 O 1 1 3.539 6.299 -2.038 0.00 0.00 0 +ATOM 143 H 1 1 2.825 5.667 -1.934 0.00 0.00 0 +ATOM 144 H 1 1 3.428 6.513 -3.003 0.00 0.00 0 +ATOM 145 O 1 1 -5.631 -6.837 1.143 0.00 0.00 0 +ATOM 146 H 1 1 -6.424 -6.504 1.617 0.00 0.00 0 +ATOM 147 H 1 1 -5.675 -7.753 1.495 0.00 0.00 0 +ATOM 148 O 1 1 -3.390 -5.016 1.640 0.00 0.00 0 +ATOM 149 H 1 1 -4.144 -5.556 1.371 0.00 0.00 0 +ATOM 150 H 1 1 -2.565 -5.510 1.339 0.00 0.00 0 +ATOM 151 O 1 1 -5.298 -6.427 5.221 0.00 0.00 0 +ATOM 152 H 1 1 -5.184 -6.543 6.202 0.00 0.00 0 +ATOM 153 H 1 1 -6.199 -6.011 5.114 0.00 0.00 0 +ATOM 154 O 1 1 -3.209 -4.893 4.310 0.00 0.00 0 +ATOM 155 H 1 1 -3.204 -4.842 3.301 0.00 0.00 0 +ATOM 156 H 1 1 -3.939 -5.584 4.443 0.00 0.00 0 +ATOM 157 O 1 1 -3.599 -2.227 1.180 0.00 0.00 0 +ATOM 158 H 1 1 -3.408 -3.170 1.422 0.00 0.00 0 +ATOM 159 H 1 1 -2.738 -1.800 1.454 0.00 0.00 0 +ATOM 160 O 1 1 -5.988 -1.499 1.841 0.00 0.00 0 +ATOM 161 H 1 1 -5.019 -1.793 1.538 0.00 0.00 0 +ATOM 162 H 1 1 -5.759 -0.507 1.836 0.00 0.00 0 +ATOM 163 O 1 1 -3.442 -2.379 5.406 0.00 0.00 0 +ATOM 164 H 1 1 -3.379 -3.286 5.121 0.00 0.00 0 +ATOM 165 H 1 1 -2.489 -2.133 5.213 0.00 0.00 0 +ATOM 166 O 1 1 -5.896 -1.474 4.700 0.00 0.00 0 +ATOM 167 H 1 1 -5.836 -1.561 3.709 0.00 0.00 0 +ATOM 168 H 1 1 -5.036 -1.785 4.944 0.00 0.00 0 +ATOM 169 O 1 1 -1.199 -6.541 1.218 0.00 0.00 0 +ATOM 170 H 1 1 -0.333 -6.209 1.541 0.00 0.00 0 +ATOM 171 H 1 1 -1.205 -7.486 1.554 0.00 0.00 0 +ATOM 172 O 1 1 1.218 -5.321 1.776 0.00 0.00 0 +ATOM 173 H 1 1 1.407 -5.176 2.712 0.00 0.00 0 +ATOM 174 H 1 1 2.023 -5.800 1.595 0.00 0.00 0 +ATOM 175 O 1 1 -1.174 -6.241 5.316 0.00 0.00 0 +ATOM 176 H 1 1 -1.924 -5.736 4.840 0.00 0.00 0 +ATOM 177 H 1 1 -1.096 -7.090 4.885 0.00 0.00 0 +ATOM 178 O 1 1 1.132 -5.216 4.514 0.00 0.00 0 +ATOM 179 H 1 1 0.301 -5.606 4.918 0.00 0.00 0 +ATOM 180 H 1 1 1.056 -4.351 4.990 0.00 0.00 0 +ATOM 181 O 1 1 0.877 -2.603 1.258 0.00 0.00 0 +ATOM 182 H 1 1 1.158 -2.587 0.345 0.00 0.00 0 +ATOM 183 H 1 1 0.765 -3.595 1.536 0.00 0.00 0 +ATOM 184 O 1 1 -1.347 -1.450 2.242 0.00 0.00 0 +ATOM 185 H 1 1 -0.589 -1.806 1.667 0.00 0.00 0 +ATOM 186 H 1 1 -1.307 -0.478 1.910 0.00 0.00 0 +ATOM 187 O 1 1 0.889 -2.856 5.581 0.00 0.00 0 +ATOM 188 H 1 1 0.124 -2.266 5.329 0.00 0.00 0 +ATOM 189 H 1 1 1.540 -2.242 5.186 0.00 0.00 0 +ATOM 190 O 1 1 -1.104 -1.400 4.756 0.00 0.00 0 +ATOM 191 H 1 1 -1.440 -1.429 3.831 0.00 0.00 0 +ATOM 192 H 1 1 -1.144 -0.463 4.890 0.00 0.00 0 +ATOM 193 O 1 1 3.390 -6.944 1.422 0.00 0.00 0 +ATOM 194 H 1 1 4.199 -6.519 1.627 0.00 0.00 0 +ATOM 195 H 1 1 3.560 -7.901 1.674 0.00 0.00 0 +ATOM 196 O 1 1 5.624 -5.612 2.201 0.00 0.00 0 +ATOM 197 H 1 1 5.613 -5.470 3.197 0.00 0.00 0 +ATOM 198 H 1 1 5.458 -4.726 1.797 0.00 0.00 0 +ATOM 199 O 1 1 3.408 -6.269 5.220 0.00 0.00 0 +ATOM 200 H 1 1 2.591 -5.851 4.765 0.00 0.00 0 +ATOM 201 H 1 1 3.337 -7.196 5.022 0.00 0.00 0 +ATOM 202 O 1 1 5.724 -5.284 4.808 0.00 0.00 0 +ATOM 203 H 1 1 4.885 -5.676 5.196 0.00 0.00 0 +ATOM 204 H 1 1 5.475 -4.342 4.987 0.00 0.00 0 +ATOM 205 O 1 1 5.199 -2.945 1.313 0.00 0.00 0 +ATOM 206 H 1 1 5.826 -2.530 1.882 0.00 0.00 0 +ATOM 207 H 1 1 4.465 -2.359 1.637 0.00 0.00 0 +ATOM 208 O 1 1 3.111 -1.405 1.968 0.00 0.00 0 +ATOM 209 H 1 1 2.233 -1.780 1.706 0.00 0.00 0 +ATOM 210 H 1 1 2.952 -1.226 2.892 0.00 0.00 0 +ATOM 211 O 1 1 5.233 -2.540 5.146 0.00 0.00 0 +ATOM 212 H 1 1 5.432 -2.428 6.097 0.00 0.00 0 +ATOM 213 H 1 1 6.073 -2.098 4.883 0.00 0.00 0 +ATOM 214 O 1 1 2.933 -1.143 4.670 0.00 0.00 0 +ATOM 215 H 1 1 3.743 -1.744 4.801 0.00 0.00 0 +ATOM 216 H 1 1 3.210 -0.260 4.919 0.00 0.00 0 +ATOM 217 O 1 1 -5.577 1.086 1.409 0.00 0.00 0 +ATOM 218 H 1 1 -5.634 1.345 0.432 0.00 0.00 0 +ATOM 219 H 1 1 -6.451 1.467 1.714 0.00 0.00 0 +ATOM 220 O 1 1 -3.381 2.444 2.252 0.00 0.00 0 +ATOM 221 H 1 1 -4.140 1.866 1.990 0.00 0.00 0 +ATOM 222 H 1 1 -2.657 1.909 1.941 0.00 0.00 0 +ATOM 223 O 1 1 -5.635 1.164 5.384 0.00 0.00 0 +ATOM 224 H 1 1 -5.858 0.229 5.254 0.00 0.00 0 +ATOM 225 H 1 1 -6.382 1.609 4.895 0.00 0.00 0 +ATOM 226 O 1 1 -3.577 2.964 4.796 0.00 0.00 0 +ATOM 227 H 1 1 -3.591 2.863 3.818 0.00 0.00 0 +ATOM 228 H 1 1 -4.204 2.227 5.087 0.00 0.00 0 +ATOM 229 O 1 1 -3.371 5.167 1.872 0.00 0.00 0 +ATOM 230 H 1 1 -3.296 5.448 0.888 0.00 0.00 0 +ATOM 231 H 1 1 -3.215 4.196 1.848 0.00 0.00 0 +ATOM 232 O 1 1 -5.894 6.239 2.166 0.00 0.00 0 +ATOM 233 H 1 1 -4.995 5.885 2.068 0.00 0.00 0 +ATOM 234 H 1 1 -5.924 6.373 3.160 0.00 0.00 0 +ATOM 235 O 1 1 -3.167 5.492 5.611 0.00 0.00 0 +ATOM 236 H 1 1 -3.161 5.330 6.623 0.00 0.00 0 +ATOM 237 H 1 1 -3.441 4.573 5.285 0.00 0.00 0 +ATOM 238 O 1 1 -5.486 6.603 4.791 0.00 0.00 0 +ATOM 239 H 1 1 -5.424 7.541 4.915 0.00 0.00 0 +ATOM 240 H 1 1 -4.515 6.324 4.922 0.00 0.00 0 +ATOM 241 O 1 1 -1.243 0.906 1.242 0.00 0.00 0 +ATOM 242 H 1 1 -1.199 1.023 0.271 0.00 0.00 0 +ATOM 243 H 1 1 -0.470 1.362 1.466 0.00 0.00 0 +ATOM 244 O 1 1 0.883 2.314 1.869 0.00 0.00 0 +ATOM 245 H 1 1 0.884 2.358 2.926 0.00 0.00 0 +ATOM 246 H 1 1 1.778 2.228 1.684 0.00 0.00 0 +ATOM 247 O 1 1 -1.383 1.320 5.300 0.00 0.00 0 +ATOM 248 H 1 1 -2.047 1.976 5.001 0.00 0.00 0 +ATOM 249 H 1 1 -0.584 1.708 4.907 0.00 0.00 0 +ATOM 250 O 1 1 0.897 2.522 4.573 0.00 0.00 0 +ATOM 251 H 1 1 1.068 3.461 4.860 0.00 0.00 0 +ATOM 252 H 1 1 1.764 2.119 4.813 0.00 0.00 0 +ATOM 253 O 1 1 1.134 5.028 1.268 0.00 0.00 0 +ATOM 254 H 1 1 0.823 4.135 1.522 0.00 0.00 0 +ATOM 255 H 1 1 0.489 5.605 1.711 0.00 0.00 0 +ATOM 256 O 1 1 -1.242 6.568 2.153 0.00 0.00 0 +ATOM 257 H 1 1 -2.104 6.150 2.091 0.00 0.00 0 +ATOM 258 H 1 1 -1.333 6.753 3.203 0.00 0.00 0 +ATOM 259 O 1 1 1.154 5.076 5.269 0.00 0.00 0 +ATOM 260 H 1 1 1.214 5.274 6.232 0.00 0.00 0 +ATOM 261 H 1 1 1.829 5.735 4.979 0.00 0.00 0 +ATOM 262 O 1 1 -1.155 6.727 4.669 0.00 0.00 0 +ATOM 263 H 1 1 -2.000 6.301 5.155 0.00 0.00 0 +ATOM 264 H 1 1 -0.513 6.092 4.876 0.00 0.00 0 +ATOM 265 O 1 1 3.586 1.212 1.486 0.00 0.00 0 +ATOM 266 H 1 1 3.494 1.249 0.441 0.00 0.00 0 +ATOM 267 H 1 1 3.395 0.232 1.533 0.00 0.00 0 +ATOM 268 O 1 1 5.819 2.464 2.083 0.00 0.00 0 +ATOM 269 H 1 1 4.975 1.923 1.915 0.00 0.00 0 +ATOM 270 H 1 1 5.674 3.327 1.627 0.00 0.00 0 +ATOM 271 O 1 1 3.341 1.839 5.376 0.00 0.00 0 +ATOM 272 H 1 1 3.448 1.707 6.303 0.00 0.00 0 +ATOM 273 H 1 1 4.264 2.104 5.170 0.00 0.00 0 +ATOM 274 O 1 1 5.717 2.688 4.673 0.00 0.00 0 +ATOM 275 H 1 1 5.736 2.645 3.681 0.00 0.00 0 +ATOM 276 H 1 1 5.904 3.618 4.780 0.00 0.00 0 +ATOM 277 O 1 1 5.644 4.845 0.925 0.00 0.00 0 +ATOM 278 H 1 1 5.775 5.010 -0.094 0.00 0.00 0 +ATOM 279 H 1 1 6.394 5.404 1.255 0.00 0.00 0 +ATOM 280 O 1 1 3.584 6.082 1.933 0.00 0.00 0 +ATOM 281 H 1 1 2.789 5.554 1.630 0.00 0.00 0 +ATOM 282 H 1 1 4.214 5.531 1.479 0.00 0.00 0 +ATOM 283 O 1 1 5.476 5.720 5.290 0.00 0.00 0 +ATOM 284 H 1 1 5.566 5.628 6.239 0.00 0.00 0 +ATOM 285 H 1 1 6.387 5.927 5.037 0.00 0.00 0 +ATOM 286 O 1 1 3.150 6.590 4.585 0.00 0.00 0 +ATOM 287 H 1 1 3.456 6.371 3.720 0.00 0.00 0 +ATOM 288 H 1 1 3.938 6.330 5.043 0.00 0.00 0 +END +TITLE Step: 770 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.333 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.378 -6.732 -5.570 0.00 0.00 0 +ATOM 2 H 1 1 -4.681 -6.197 -5.098 0.00 0.00 0 +ATOM 3 H 1 1 -6.155 -6.222 -5.159 0.00 0.00 0 +ATOM 4 O 1 1 -3.573 -4.971 -4.702 0.00 0.00 0 +ATOM 5 H 1 1 -3.259 -4.989 -3.775 0.00 0.00 0 +ATOM 6 H 1 1 -3.753 -3.982 -4.799 0.00 0.00 0 +ATOM 7 O 1 1 -5.209 -6.336 -1.265 0.00 0.00 0 +ATOM 8 H 1 1 -6.144 -5.959 -1.469 0.00 0.00 0 +ATOM 9 H 1 1 -5.422 -6.517 -0.304 0.00 0.00 0 +ATOM 10 O 1 1 -3.157 -4.996 -1.989 0.00 0.00 0 +ATOM 11 H 1 1 -3.901 -5.572 -1.801 0.00 0.00 0 +ATOM 12 H 1 1 -3.478 -4.089 -1.751 0.00 0.00 0 +ATOM 13 O 1 1 -3.656 -2.439 -5.386 0.00 0.00 0 +ATOM 14 H 1 1 -2.890 -1.871 -5.019 0.00 0.00 0 +ATOM 15 H 1 1 -3.607 -2.308 -6.409 0.00 0.00 0 +ATOM 16 O 1 1 -5.857 -1.002 -4.676 0.00 0.00 0 +ATOM 17 H 1 1 -5.054 -1.642 -4.801 0.00 0.00 0 +ATOM 18 H 1 1 -5.830 -1.000 -3.693 0.00 0.00 0 +ATOM 19 O 1 1 -3.627 -2.436 -1.396 0.00 0.00 0 +ATOM 20 H 1 1 -2.667 -2.275 -1.642 0.00 0.00 0 +ATOM 21 H 1 1 -3.666 -2.360 -0.426 0.00 0.00 0 +ATOM 22 O 1 1 -5.825 -0.995 -1.977 0.00 0.00 0 +ATOM 23 H 1 1 -4.997 -1.448 -1.771 0.00 0.00 0 +ATOM 24 H 1 1 -6.437 -1.731 -1.718 0.00 0.00 0 +ATOM 25 O 1 1 -1.282 -6.557 -5.441 0.00 0.00 0 +ATOM 26 H 1 1 -2.013 -5.906 -5.286 0.00 0.00 0 +ATOM 27 H 1 1 -1.305 -6.525 -6.420 0.00 0.00 0 +ATOM 28 O 1 1 1.119 -5.306 -4.677 0.00 0.00 0 +ATOM 29 H 1 1 0.292 -5.836 -4.854 0.00 0.00 0 +ATOM 30 H 1 1 1.253 -5.320 -3.631 0.00 0.00 0 +ATOM 31 O 1 1 -0.995 -6.647 -1.460 0.00 0.00 0 +ATOM 32 H 1 1 -1.649 -6.063 -1.828 0.00 0.00 0 +ATOM 33 H 1 1 -1.193 -6.538 -0.552 0.00 0.00 0 +ATOM 34 O 1 1 1.406 -5.247 -2.096 0.00 0.00 0 +ATOM 35 H 1 1 0.626 -5.693 -1.674 0.00 0.00 0 +ATOM 36 H 1 1 2.165 -5.866 -1.809 0.00 0.00 0 +ATOM 37 O 1 1 1.048 -2.571 -5.168 0.00 0.00 0 +ATOM 38 H 1 1 1.189 -3.517 -4.876 0.00 0.00 0 +ATOM 39 H 1 1 1.122 -2.774 -6.132 0.00 0.00 0 +ATOM 40 O 1 1 -1.388 -1.147 -4.497 0.00 0.00 0 +ATOM 41 H 1 1 -0.588 -1.661 -4.687 0.00 0.00 0 +ATOM 42 H 1 1 -1.501 -1.394 -3.495 0.00 0.00 0 +ATOM 43 O 1 1 1.388 -2.806 -1.293 0.00 0.00 0 +ATOM 44 H 1 1 1.436 -3.704 -1.622 0.00 0.00 0 +ATOM 45 H 1 1 2.219 -2.422 -1.630 0.00 0.00 0 +ATOM 46 O 1 1 -1.066 -1.527 -1.891 0.00 0.00 0 +ATOM 47 H 1 1 -0.237 -1.974 -1.565 0.00 0.00 0 +ATOM 48 H 1 1 -0.968 -0.578 -1.675 0.00 0.00 0 +ATOM 49 O 1 1 3.606 -6.172 -5.541 0.00 0.00 0 +ATOM 50 H 1 1 2.778 -5.757 -5.265 0.00 0.00 0 +ATOM 51 H 1 1 3.479 -6.141 -6.479 0.00 0.00 0 +ATOM 52 O 1 1 6.102 -5.305 -4.679 0.00 0.00 0 +ATOM 53 H 1 1 5.228 -5.562 -5.080 0.00 0.00 0 +ATOM 54 H 1 1 5.923 -4.320 -4.799 0.00 0.00 0 +ATOM 55 O 1 1 3.351 -6.687 -1.239 0.00 0.00 0 +ATOM 56 H 1 1 3.482 -7.685 -1.391 0.00 0.00 0 +ATOM 57 H 1 1 3.429 -6.737 -0.224 0.00 0.00 0 +ATOM 58 O 1 1 6.045 -5.521 -1.971 0.00 0.00 0 +ATOM 59 H 1 1 6.196 -5.609 -2.970 0.00 0.00 0 +ATOM 60 H 1 1 5.095 -5.835 -1.919 0.00 0.00 0 +ATOM 61 O 1 1 5.650 -2.276 -5.737 0.00 0.00 0 +ATOM 62 H 1 1 6.357 -1.730 -5.277 0.00 0.00 0 +ATOM 63 H 1 1 4.880 -1.705 -5.401 0.00 0.00 0 +ATOM 64 O 1 1 3.348 -1.191 -4.640 0.00 0.00 0 +ATOM 65 H 1 1 2.468 -1.533 -4.931 0.00 0.00 0 +ATOM 66 H 1 1 3.392 -1.344 -3.673 0.00 0.00 0 +ATOM 67 O 1 1 6.190 -2.879 -1.090 0.00 0.00 0 +ATOM 68 H 1 1 6.218 -3.805 -1.407 0.00 0.00 0 +ATOM 69 H 1 1 5.968 -2.963 -0.024 0.00 0.00 0 +ATOM 70 O 1 1 3.591 -1.495 -2.089 0.00 0.00 0 +ATOM 71 H 1 1 4.401 -1.851 -1.808 0.00 0.00 0 +ATOM 72 H 1 1 3.598 -0.636 -1.642 0.00 0.00 0 +ATOM 73 O 1 1 -5.834 1.546 -5.399 0.00 0.00 0 +ATOM 74 H 1 1 -5.991 0.639 -5.133 0.00 0.00 0 +ATOM 75 H 1 1 -5.776 1.478 -6.404 0.00 0.00 0 +ATOM 76 O 1 1 -3.432 2.865 -4.384 0.00 0.00 0 +ATOM 77 H 1 1 -4.226 2.255 -4.570 0.00 0.00 0 +ATOM 78 H 1 1 -2.739 2.362 -4.828 0.00 0.00 0 +ATOM 79 O 1 1 -5.933 1.514 -1.156 0.00 0.00 0 +ATOM 80 H 1 1 -5.999 0.570 -1.395 0.00 0.00 0 +ATOM 81 H 1 1 -6.778 1.720 -1.523 0.00 0.00 0 +ATOM 82 O 1 1 -3.089 3.025 -1.766 0.00 0.00 0 +ATOM 83 H 1 1 -3.255 2.897 -2.774 0.00 0.00 0 +ATOM 84 H 1 1 -3.973 2.720 -1.506 0.00 0.00 0 +ATOM 85 O 1 1 -3.147 5.296 -5.119 0.00 0.00 0 +ATOM 86 H 1 1 -3.299 4.328 -4.824 0.00 0.00 0 +ATOM 87 H 1 1 -4.107 5.540 -5.087 0.00 0.00 0 +ATOM 88 O 1 1 -5.597 6.303 -4.750 0.00 0.00 0 +ATOM 89 H 1 1 -5.494 7.186 -5.090 0.00 0.00 0 +ATOM 90 H 1 1 -5.572 6.523 -3.771 0.00 0.00 0 +ATOM 91 O 1 1 -3.031 5.441 -0.845 0.00 0.00 0 +ATOM 92 H 1 1 -2.947 4.496 -1.149 0.00 0.00 0 +ATOM 93 H 1 1 -2.228 5.761 -1.226 0.00 0.00 0 +ATOM 94 O 1 1 -5.407 6.708 -2.065 0.00 0.00 0 +ATOM 95 H 1 1 -5.402 7.637 -1.750 0.00 0.00 0 +ATOM 96 H 1 1 -4.620 6.441 -1.558 0.00 0.00 0 +ATOM 97 O 1 1 -1.555 1.356 -5.295 0.00 0.00 0 +ATOM 98 H 1 1 -1.591 0.425 -5.022 0.00 0.00 0 +ATOM 99 H 1 1 -1.484 1.227 -6.248 0.00 0.00 0 +ATOM 100 O 1 1 0.871 2.517 -4.900 0.00 0.00 0 +ATOM 101 H 1 1 0.027 2.162 -5.131 0.00 0.00 0 +ATOM 102 H 1 1 0.947 3.412 -5.248 0.00 0.00 0 +ATOM 103 O 1 1 -1.055 1.186 -1.434 0.00 0.00 0 +ATOM 104 H 1 1 -1.691 1.890 -1.610 0.00 0.00 0 +ATOM 105 H 1 1 -0.216 1.534 -1.742 0.00 0.00 0 +ATOM 106 O 1 1 1.369 2.290 -2.125 0.00 0.00 0 +ATOM 107 H 1 1 1.361 2.372 -3.047 0.00 0.00 0 +ATOM 108 H 1 1 1.436 3.262 -1.879 0.00 0.00 0 +ATOM 109 O 1 1 1.255 5.168 -5.386 0.00 0.00 0 +ATOM 110 H 1 1 0.496 5.636 -4.923 0.00 0.00 0 +ATOM 111 H 1 1 2.036 5.788 -5.162 0.00 0.00 0 +ATOM 112 O 1 1 -0.934 6.654 -4.512 0.00 0.00 0 +ATOM 113 H 1 1 -1.104 7.522 -5.042 0.00 0.00 0 +ATOM 114 H 1 1 -1.830 6.206 -4.787 0.00 0.00 0 +ATOM 115 O 1 1 1.448 4.868 -1.416 0.00 0.00 0 +ATOM 116 H 1 1 0.713 5.516 -1.691 0.00 0.00 0 +ATOM 117 H 1 1 1.313 4.978 -0.434 0.00 0.00 0 +ATOM 118 O 1 1 -0.569 6.435 -1.985 0.00 0.00 0 +ATOM 119 H 1 1 -0.706 7.329 -1.704 0.00 0.00 0 +ATOM 120 H 1 1 -0.741 6.545 -2.936 0.00 0.00 0 +ATOM 121 O 1 1 3.595 1.404 -5.322 0.00 0.00 0 +ATOM 122 H 1 1 3.605 0.474 -5.031 0.00 0.00 0 +ATOM 123 H 1 1 2.609 1.599 -5.218 0.00 0.00 0 +ATOM 124 O 1 1 5.606 2.976 -4.629 0.00 0.00 0 +ATOM 125 H 1 1 6.397 2.542 -5.015 0.00 0.00 0 +ATOM 126 H 1 1 4.907 2.408 -5.042 0.00 0.00 0 +ATOM 127 O 1 1 3.447 1.048 -1.022 0.00 0.00 0 +ATOM 128 H 1 1 2.692 1.544 -1.433 0.00 0.00 0 +ATOM 129 H 1 1 4.197 1.540 -1.385 0.00 0.00 0 +ATOM 130 O 1 1 5.410 2.427 -2.146 0.00 0.00 0 +ATOM 131 H 1 1 5.368 2.647 -3.105 0.00 0.00 0 +ATOM 132 H 1 1 5.535 3.316 -1.799 0.00 0.00 0 +ATOM 133 O 1 1 5.629 5.451 -5.411 0.00 0.00 0 +ATOM 134 H 1 1 6.587 5.757 -5.325 0.00 0.00 0 +ATOM 135 H 1 1 5.650 4.488 -5.036 0.00 0.00 0 +ATOM 136 O 1 1 3.488 6.791 -4.683 0.00 0.00 0 +ATOM 137 H 1 1 3.637 7.685 -5.067 0.00 0.00 0 +ATOM 138 H 1 1 4.340 6.340 -5.114 0.00 0.00 0 +ATOM 139 O 1 1 5.813 5.084 -1.563 0.00 0.00 0 +ATOM 140 H 1 1 6.493 5.604 -1.962 0.00 0.00 0 +ATOM 141 H 1 1 4.944 5.611 -1.749 0.00 0.00 0 +ATOM 142 O 1 1 3.540 6.311 -2.050 0.00 0.00 0 +ATOM 143 H 1 1 2.813 5.647 -1.943 0.00 0.00 0 +ATOM 144 H 1 1 3.464 6.563 -3.026 0.00 0.00 0 +ATOM 145 O 1 1 -5.637 -6.821 1.166 0.00 0.00 0 +ATOM 146 H 1 1 -6.409 -6.564 1.652 0.00 0.00 0 +ATOM 147 H 1 1 -5.684 -7.717 1.453 0.00 0.00 0 +ATOM 148 O 1 1 -3.401 -5.020 1.632 0.00 0.00 0 +ATOM 149 H 1 1 -4.148 -5.627 1.325 0.00 0.00 0 +ATOM 150 H 1 1 -2.583 -5.483 1.320 0.00 0.00 0 +ATOM 151 O 1 1 -5.293 -6.432 5.213 0.00 0.00 0 +ATOM 152 H 1 1 -5.247 -6.548 6.277 0.00 0.00 0 +ATOM 153 H 1 1 -6.159 -6.039 5.106 0.00 0.00 0 +ATOM 154 O 1 1 -3.207 -4.906 4.313 0.00 0.00 0 +ATOM 155 H 1 1 -3.206 -4.918 3.288 0.00 0.00 0 +ATOM 156 H 1 1 -3.867 -5.586 4.462 0.00 0.00 0 +ATOM 157 O 1 1 -3.591 -2.217 1.185 0.00 0.00 0 +ATOM 158 H 1 1 -3.444 -3.165 1.399 0.00 0.00 0 +ATOM 159 H 1 1 -2.679 -1.838 1.414 0.00 0.00 0 +ATOM 160 O 1 1 -5.984 -1.500 1.844 0.00 0.00 0 +ATOM 161 H 1 1 -5.021 -1.764 1.588 0.00 0.00 0 +ATOM 162 H 1 1 -5.815 -0.532 1.777 0.00 0.00 0 +ATOM 163 O 1 1 -3.435 -2.368 5.394 0.00 0.00 0 +ATOM 164 H 1 1 -3.407 -3.284 5.110 0.00 0.00 0 +ATOM 165 H 1 1 -2.503 -2.109 5.146 0.00 0.00 0 +ATOM 166 O 1 1 -5.904 -1.457 4.707 0.00 0.00 0 +ATOM 167 H 1 1 -5.876 -1.557 3.731 0.00 0.00 0 +ATOM 168 H 1 1 -4.981 -1.791 4.940 0.00 0.00 0 +ATOM 169 O 1 1 -1.189 -6.530 1.205 0.00 0.00 0 +ATOM 170 H 1 1 -0.343 -6.205 1.524 0.00 0.00 0 +ATOM 171 H 1 1 -1.173 -7.500 1.517 0.00 0.00 0 +ATOM 172 O 1 1 1.224 -5.315 1.776 0.00 0.00 0 +ATOM 173 H 1 1 1.431 -5.183 2.719 0.00 0.00 0 +ATOM 174 H 1 1 2.065 -5.883 1.557 0.00 0.00 0 +ATOM 175 O 1 1 -1.158 -6.255 5.316 0.00 0.00 0 +ATOM 176 H 1 1 -1.871 -5.692 4.904 0.00 0.00 0 +ATOM 177 H 1 1 -1.092 -7.097 4.881 0.00 0.00 0 +ATOM 178 O 1 1 1.124 -5.223 4.493 0.00 0.00 0 +ATOM 179 H 1 1 0.311 -5.592 4.929 0.00 0.00 0 +ATOM 180 H 1 1 1.011 -4.372 5.018 0.00 0.00 0 +ATOM 181 O 1 1 0.871 -2.615 1.266 0.00 0.00 0 +ATOM 182 H 1 1 1.155 -2.579 0.283 0.00 0.00 0 +ATOM 183 H 1 1 0.803 -3.604 1.492 0.00 0.00 0 +ATOM 184 O 1 1 -1.344 -1.446 2.237 0.00 0.00 0 +ATOM 185 H 1 1 -0.575 -1.829 1.709 0.00 0.00 0 +ATOM 186 H 1 1 -1.396 -0.481 1.907 0.00 0.00 0 +ATOM 187 O 1 1 0.902 -2.846 5.575 0.00 0.00 0 +ATOM 188 H 1 1 0.161 -2.285 5.359 0.00 0.00 0 +ATOM 189 H 1 1 1.580 -2.288 5.228 0.00 0.00 0 +ATOM 190 O 1 1 -1.126 -1.415 4.749 0.00 0.00 0 +ATOM 191 H 1 1 -1.344 -1.451 3.780 0.00 0.00 0 +ATOM 192 H 1 1 -1.181 -0.431 4.897 0.00 0.00 0 +ATOM 193 O 1 1 3.381 -6.945 1.412 0.00 0.00 0 +ATOM 194 H 1 1 4.226 -6.516 1.650 0.00 0.00 0 +ATOM 195 H 1 1 3.575 -7.917 1.678 0.00 0.00 0 +ATOM 196 O 1 1 5.627 -5.608 2.193 0.00 0.00 0 +ATOM 197 H 1 1 5.639 -5.479 3.170 0.00 0.00 0 +ATOM 198 H 1 1 5.455 -4.764 1.757 0.00 0.00 0 +ATOM 199 O 1 1 3.417 -6.268 5.214 0.00 0.00 0 +ATOM 200 H 1 1 2.541 -5.910 4.761 0.00 0.00 0 +ATOM 201 H 1 1 3.326 -7.210 5.015 0.00 0.00 0 +ATOM 202 O 1 1 5.728 -5.292 4.819 0.00 0.00 0 +ATOM 203 H 1 1 4.846 -5.664 5.197 0.00 0.00 0 +ATOM 204 H 1 1 5.543 -4.377 5.000 0.00 0.00 0 +ATOM 205 O 1 1 5.181 -2.947 1.321 0.00 0.00 0 +ATOM 206 H 1 1 5.879 -2.531 1.855 0.00 0.00 0 +ATOM 207 H 1 1 4.422 -2.427 1.686 0.00 0.00 0 +ATOM 208 O 1 1 3.116 -1.412 1.960 0.00 0.00 0 +ATOM 209 H 1 1 2.224 -1.816 1.679 0.00 0.00 0 +ATOM 210 H 1 1 2.964 -1.225 2.902 0.00 0.00 0 +ATOM 211 O 1 1 5.238 -2.534 5.150 0.00 0.00 0 +ATOM 212 H 1 1 5.469 -2.487 6.100 0.00 0.00 0 +ATOM 213 H 1 1 6.021 -2.081 4.923 0.00 0.00 0 +ATOM 214 O 1 1 2.934 -1.140 4.669 0.00 0.00 0 +ATOM 215 H 1 1 3.721 -1.728 4.819 0.00 0.00 0 +ATOM 216 H 1 1 3.229 -0.252 4.919 0.00 0.00 0 +ATOM 217 O 1 1 -5.574 1.075 1.427 0.00 0.00 0 +ATOM 218 H 1 1 -5.685 1.370 0.423 0.00 0.00 0 +ATOM 219 H 1 1 -6.513 1.474 1.705 0.00 0.00 0 +ATOM 220 O 1 1 -3.382 2.439 2.253 0.00 0.00 0 +ATOM 221 H 1 1 -4.128 1.878 1.977 0.00 0.00 0 +ATOM 222 H 1 1 -2.661 1.877 1.971 0.00 0.00 0 +ATOM 223 O 1 1 -5.634 1.165 5.379 0.00 0.00 0 +ATOM 224 H 1 1 -5.892 0.200 5.265 0.00 0.00 0 +ATOM 225 H 1 1 -6.361 1.585 4.918 0.00 0.00 0 +ATOM 226 O 1 1 -3.585 2.964 4.806 0.00 0.00 0 +ATOM 227 H 1 1 -3.654 2.910 3.861 0.00 0.00 0 +ATOM 228 H 1 1 -4.148 2.295 5.087 0.00 0.00 0 +ATOM 229 O 1 1 -3.362 5.175 1.877 0.00 0.00 0 +ATOM 230 H 1 1 -3.349 5.410 0.903 0.00 0.00 0 +ATOM 231 H 1 1 -3.224 4.187 1.839 0.00 0.00 0 +ATOM 232 O 1 1 -5.906 6.230 2.152 0.00 0.00 0 +ATOM 233 H 1 1 -4.990 5.875 2.095 0.00 0.00 0 +ATOM 234 H 1 1 -5.907 6.399 3.195 0.00 0.00 0 +ATOM 235 O 1 1 -3.168 5.493 5.608 0.00 0.00 0 +ATOM 236 H 1 1 -3.123 5.364 6.642 0.00 0.00 0 +ATOM 237 H 1 1 -3.455 4.569 5.314 0.00 0.00 0 +ATOM 238 O 1 1 -5.477 6.615 4.791 0.00 0.00 0 +ATOM 239 H 1 1 -5.376 7.543 4.900 0.00 0.00 0 +ATOM 240 H 1 1 -4.527 6.291 4.912 0.00 0.00 0 +ATOM 241 O 1 1 -1.256 0.912 1.244 0.00 0.00 0 +ATOM 242 H 1 1 -1.217 1.109 0.298 0.00 0.00 0 +ATOM 243 H 1 1 -0.450 1.383 1.529 0.00 0.00 0 +ATOM 244 O 1 1 0.886 2.314 1.867 0.00 0.00 0 +ATOM 245 H 1 1 0.931 2.409 2.886 0.00 0.00 0 +ATOM 246 H 1 1 1.828 2.270 1.705 0.00 0.00 0 +ATOM 247 O 1 1 -1.364 1.327 5.310 0.00 0.00 0 +ATOM 248 H 1 1 -2.008 1.956 5.009 0.00 0.00 0 +ATOM 249 H 1 1 -0.549 1.735 4.900 0.00 0.00 0 +ATOM 250 O 1 1 0.892 2.498 4.581 0.00 0.00 0 +ATOM 251 H 1 1 1.068 3.469 4.900 0.00 0.00 0 +ATOM 252 H 1 1 1.766 2.112 4.811 0.00 0.00 0 +ATOM 253 O 1 1 1.143 5.022 1.273 0.00 0.00 0 +ATOM 254 H 1 1 0.785 4.152 1.504 0.00 0.00 0 +ATOM 255 H 1 1 0.466 5.611 1.717 0.00 0.00 0 +ATOM 256 O 1 1 -1.234 6.579 2.146 0.00 0.00 0 +ATOM 257 H 1 1 -2.129 6.127 2.061 0.00 0.00 0 +ATOM 258 H 1 1 -1.362 6.744 3.165 0.00 0.00 0 +ATOM 259 O 1 1 1.144 5.086 5.260 0.00 0.00 0 +ATOM 260 H 1 1 1.213 5.198 6.224 0.00 0.00 0 +ATOM 261 H 1 1 1.859 5.663 4.937 0.00 0.00 0 +ATOM 262 O 1 1 -1.174 6.731 4.686 0.00 0.00 0 +ATOM 263 H 1 1 -1.961 6.250 5.155 0.00 0.00 0 +ATOM 264 H 1 1 -0.452 6.142 4.917 0.00 0.00 0 +ATOM 265 O 1 1 3.591 1.200 1.488 0.00 0.00 0 +ATOM 266 H 1 1 3.483 1.237 0.445 0.00 0.00 0 +ATOM 267 H 1 1 3.377 0.272 1.538 0.00 0.00 0 +ATOM 268 O 1 1 5.812 2.465 2.058 0.00 0.00 0 +ATOM 269 H 1 1 4.956 1.999 1.846 0.00 0.00 0 +ATOM 270 H 1 1 5.702 3.319 1.620 0.00 0.00 0 +ATOM 271 O 1 1 3.325 1.856 5.381 0.00 0.00 0 +ATOM 272 H 1 1 3.413 1.737 6.315 0.00 0.00 0 +ATOM 273 H 1 1 4.207 2.094 5.156 0.00 0.00 0 +ATOM 274 O 1 1 5.713 2.692 4.685 0.00 0.00 0 +ATOM 275 H 1 1 5.739 2.652 3.685 0.00 0.00 0 +ATOM 276 H 1 1 5.894 3.619 4.798 0.00 0.00 0 +ATOM 277 O 1 1 5.641 4.847 0.926 0.00 0.00 0 +ATOM 278 H 1 1 5.729 5.003 -0.047 0.00 0.00 0 +ATOM 279 H 1 1 6.362 5.377 1.266 0.00 0.00 0 +ATOM 280 O 1 1 3.579 6.083 1.937 0.00 0.00 0 +ATOM 281 H 1 1 2.852 5.576 1.636 0.00 0.00 0 +ATOM 282 H 1 1 4.226 5.525 1.510 0.00 0.00 0 +ATOM 283 O 1 1 5.466 5.710 5.287 0.00 0.00 0 +ATOM 284 H 1 1 5.521 5.646 6.250 0.00 0.00 0 +ATOM 285 H 1 1 6.406 5.903 5.074 0.00 0.00 0 +ATOM 286 O 1 1 3.133 6.598 4.604 0.00 0.00 0 +ATOM 287 H 1 1 3.450 6.394 3.669 0.00 0.00 0 +ATOM 288 H 1 1 3.949 6.308 5.027 0.00 0.00 0 +END +TITLE Step: 780 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.330 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.391 -6.737 -5.560 0.00 0.00 0 +ATOM 2 H 1 1 -4.693 -6.258 -5.120 0.00 0.00 0 +ATOM 3 H 1 1 -6.191 -6.162 -5.174 0.00 0.00 0 +ATOM 4 O 1 1 -3.580 -4.963 -4.712 0.00 0.00 0 +ATOM 5 H 1 1 -3.325 -4.940 -3.737 0.00 0.00 0 +ATOM 6 H 1 1 -3.670 -3.972 -4.756 0.00 0.00 0 +ATOM 7 O 1 1 -5.216 -6.349 -1.260 0.00 0.00 0 +ATOM 8 H 1 1 -6.116 -5.954 -1.446 0.00 0.00 0 +ATOM 9 H 1 1 -5.481 -6.487 -0.239 0.00 0.00 0 +ATOM 10 O 1 1 -3.157 -5.005 -1.978 0.00 0.00 0 +ATOM 11 H 1 1 -3.936 -5.571 -1.779 0.00 0.00 0 +ATOM 12 H 1 1 -3.432 -4.133 -1.691 0.00 0.00 0 +ATOM 13 O 1 1 -3.664 -2.449 -5.376 0.00 0.00 0 +ATOM 14 H 1 1 -2.914 -1.883 -5.018 0.00 0.00 0 +ATOM 15 H 1 1 -3.576 -2.351 -6.420 0.00 0.00 0 +ATOM 16 O 1 1 -5.856 -0.994 -4.670 0.00 0.00 0 +ATOM 17 H 1 1 -5.094 -1.610 -4.859 0.00 0.00 0 +ATOM 18 H 1 1 -5.806 -1.002 -3.705 0.00 0.00 0 +ATOM 19 O 1 1 -3.626 -2.437 -1.403 0.00 0.00 0 +ATOM 20 H 1 1 -2.696 -2.273 -1.636 0.00 0.00 0 +ATOM 21 H 1 1 -3.628 -2.302 -0.433 0.00 0.00 0 +ATOM 22 O 1 1 -5.836 -1.009 -1.973 0.00 0.00 0 +ATOM 23 H 1 1 -4.927 -1.453 -1.831 0.00 0.00 0 +ATOM 24 H 1 1 -6.461 -1.722 -1.657 0.00 0.00 0 +ATOM 25 O 1 1 -1.277 -6.552 -5.418 0.00 0.00 0 +ATOM 26 H 1 1 -1.994 -5.909 -5.291 0.00 0.00 0 +ATOM 27 H 1 1 -1.336 -6.563 -6.417 0.00 0.00 0 +ATOM 28 O 1 1 1.136 -5.297 -4.682 0.00 0.00 0 +ATOM 29 H 1 1 0.359 -5.769 -4.894 0.00 0.00 0 +ATOM 30 H 1 1 1.243 -5.296 -3.670 0.00 0.00 0 +ATOM 31 O 1 1 -0.979 -6.635 -1.480 0.00 0.00 0 +ATOM 32 H 1 1 -1.663 -6.069 -1.871 0.00 0.00 0 +ATOM 33 H 1 1 -1.192 -6.477 -0.531 0.00 0.00 0 +ATOM 34 O 1 1 1.413 -5.249 -2.088 0.00 0.00 0 +ATOM 35 H 1 1 0.612 -5.691 -1.722 0.00 0.00 0 +ATOM 36 H 1 1 2.134 -5.849 -1.838 0.00 0.00 0 +ATOM 37 O 1 1 1.057 -2.576 -5.142 0.00 0.00 0 +ATOM 38 H 1 1 1.157 -3.498 -4.873 0.00 0.00 0 +ATOM 39 H 1 1 1.062 -2.762 -6.103 0.00 0.00 0 +ATOM 40 O 1 1 -1.388 -1.160 -4.486 0.00 0.00 0 +ATOM 41 H 1 1 -0.639 -1.681 -4.725 0.00 0.00 0 +ATOM 42 H 1 1 -1.456 -1.414 -3.518 0.00 0.00 0 +ATOM 43 O 1 1 1.395 -2.803 -1.288 0.00 0.00 0 +ATOM 44 H 1 1 1.473 -3.698 -1.709 0.00 0.00 0 +ATOM 45 H 1 1 2.220 -2.407 -1.703 0.00 0.00 0 +ATOM 46 O 1 1 -1.070 -1.523 -1.903 0.00 0.00 0 +ATOM 47 H 1 1 -0.257 -1.990 -1.567 0.00 0.00 0 +ATOM 48 H 1 1 -1.009 -0.544 -1.680 0.00 0.00 0 +ATOM 49 O 1 1 3.621 -6.171 -5.536 0.00 0.00 0 +ATOM 50 H 1 1 2.814 -5.758 -5.250 0.00 0.00 0 +ATOM 51 H 1 1 3.494 -6.194 -6.551 0.00 0.00 0 +ATOM 52 O 1 1 6.104 -5.296 -4.668 0.00 0.00 0 +ATOM 53 H 1 1 5.235 -5.562 -5.144 0.00 0.00 0 +ATOM 54 H 1 1 5.931 -4.350 -4.799 0.00 0.00 0 +ATOM 55 O 1 1 3.355 -6.708 -1.238 0.00 0.00 0 +ATOM 56 H 1 1 3.518 -7.591 -1.399 0.00 0.00 0 +ATOM 57 H 1 1 3.442 -6.731 -0.224 0.00 0.00 0 +ATOM 58 O 1 1 6.060 -5.520 -1.980 0.00 0.00 0 +ATOM 59 H 1 1 6.226 -5.665 -2.945 0.00 0.00 0 +ATOM 60 H 1 1 5.107 -5.805 -1.941 0.00 0.00 0 +ATOM 61 O 1 1 5.652 -2.272 -5.737 0.00 0.00 0 +ATOM 62 H 1 1 6.378 -1.736 -5.330 0.00 0.00 0 +ATOM 63 H 1 1 4.941 -1.812 -5.382 0.00 0.00 0 +ATOM 64 O 1 1 3.348 -1.182 -4.625 0.00 0.00 0 +ATOM 65 H 1 1 2.467 -1.564 -4.954 0.00 0.00 0 +ATOM 66 H 1 1 3.353 -1.270 -3.665 0.00 0.00 0 +ATOM 67 O 1 1 6.186 -2.891 -1.090 0.00 0.00 0 +ATOM 68 H 1 1 6.208 -3.767 -1.388 0.00 0.00 0 +ATOM 69 H 1 1 6.011 -2.947 -0.104 0.00 0.00 0 +ATOM 70 O 1 1 3.577 -1.484 -2.094 0.00 0.00 0 +ATOM 71 H 1 1 4.428 -1.781 -1.816 0.00 0.00 0 +ATOM 72 H 1 1 3.543 -0.620 -1.663 0.00 0.00 0 +ATOM 73 O 1 1 -5.846 1.547 -5.389 0.00 0.00 0 +ATOM 74 H 1 1 -5.994 0.606 -5.160 0.00 0.00 0 +ATOM 75 H 1 1 -5.788 1.493 -6.434 0.00 0.00 0 +ATOM 76 O 1 1 -3.427 2.878 -4.388 0.00 0.00 0 +ATOM 77 H 1 1 -4.210 2.307 -4.555 0.00 0.00 0 +ATOM 78 H 1 1 -2.755 2.307 -4.858 0.00 0.00 0 +ATOM 79 O 1 1 -5.926 1.513 -1.160 0.00 0.00 0 +ATOM 80 H 1 1 -5.942 0.564 -1.368 0.00 0.00 0 +ATOM 81 H 1 1 -6.763 1.767 -1.542 0.00 0.00 0 +ATOM 82 O 1 1 -3.106 3.028 -1.776 0.00 0.00 0 +ATOM 83 H 1 1 -3.121 2.896 -2.771 0.00 0.00 0 +ATOM 84 H 1 1 -3.988 2.707 -1.491 0.00 0.00 0 +ATOM 85 O 1 1 -3.152 5.299 -5.113 0.00 0.00 0 +ATOM 86 H 1 1 -3.289 4.340 -4.746 0.00 0.00 0 +ATOM 87 H 1 1 -4.057 5.584 -5.076 0.00 0.00 0 +ATOM 88 O 1 1 -5.588 6.300 -4.740 0.00 0.00 0 +ATOM 89 H 1 1 -5.450 7.183 -5.094 0.00 0.00 0 +ATOM 90 H 1 1 -5.576 6.584 -3.840 0.00 0.00 0 +ATOM 91 O 1 1 -3.041 5.435 -0.855 0.00 0.00 0 +ATOM 92 H 1 1 -2.984 4.458 -1.153 0.00 0.00 0 +ATOM 93 H 1 1 -2.207 5.774 -1.275 0.00 0.00 0 +ATOM 94 O 1 1 -5.419 6.698 -2.054 0.00 0.00 0 +ATOM 95 H 1 1 -5.429 7.638 -1.743 0.00 0.00 0 +ATOM 96 H 1 1 -4.575 6.433 -1.591 0.00 0.00 0 +ATOM 97 O 1 1 -1.547 1.347 -5.295 0.00 0.00 0 +ATOM 98 H 1 1 -1.586 0.372 -5.074 0.00 0.00 0 +ATOM 99 H 1 1 -1.518 1.265 -6.275 0.00 0.00 0 +ATOM 100 O 1 1 0.887 2.517 -4.895 0.00 0.00 0 +ATOM 101 H 1 1 0.010 2.178 -5.145 0.00 0.00 0 +ATOM 102 H 1 1 0.934 3.469 -5.275 0.00 0.00 0 +ATOM 103 O 1 1 -1.064 1.188 -1.428 0.00 0.00 0 +ATOM 104 H 1 1 -1.723 1.937 -1.583 0.00 0.00 0 +ATOM 105 H 1 1 -0.215 1.501 -1.727 0.00 0.00 0 +ATOM 106 O 1 1 1.376 2.292 -2.135 0.00 0.00 0 +ATOM 107 H 1 1 1.307 2.378 -3.126 0.00 0.00 0 +ATOM 108 H 1 1 1.366 3.242 -1.881 0.00 0.00 0 +ATOM 109 O 1 1 1.245 5.176 -5.391 0.00 0.00 0 +ATOM 110 H 1 1 0.536 5.644 -4.984 0.00 0.00 0 +ATOM 111 H 1 1 2.017 5.810 -5.146 0.00 0.00 0 +ATOM 112 O 1 1 -0.943 6.648 -4.518 0.00 0.00 0 +ATOM 113 H 1 1 -1.086 7.527 -5.040 0.00 0.00 0 +ATOM 114 H 1 1 -1.783 6.190 -4.712 0.00 0.00 0 +ATOM 115 O 1 1 1.443 4.883 -1.417 0.00 0.00 0 +ATOM 116 H 1 1 0.720 5.531 -1.672 0.00 0.00 0 +ATOM 117 H 1 1 1.329 4.931 -0.470 0.00 0.00 0 +ATOM 118 O 1 1 -0.559 6.434 -2.007 0.00 0.00 0 +ATOM 119 H 1 1 -0.706 7.358 -1.747 0.00 0.00 0 +ATOM 120 H 1 1 -0.704 6.540 -2.956 0.00 0.00 0 +ATOM 121 O 1 1 3.588 1.390 -5.314 0.00 0.00 0 +ATOM 122 H 1 1 3.590 0.396 -5.067 0.00 0.00 0 +ATOM 123 H 1 1 2.641 1.624 -5.201 0.00 0.00 0 +ATOM 124 O 1 1 5.614 2.982 -4.640 0.00 0.00 0 +ATOM 125 H 1 1 6.397 2.523 -5.035 0.00 0.00 0 +ATOM 126 H 1 1 4.935 2.399 -5.016 0.00 0.00 0 +ATOM 127 O 1 1 3.444 1.046 -1.022 0.00 0.00 0 +ATOM 128 H 1 1 2.677 1.571 -1.384 0.00 0.00 0 +ATOM 129 H 1 1 4.238 1.516 -1.355 0.00 0.00 0 +ATOM 130 O 1 1 5.428 2.425 -2.146 0.00 0.00 0 +ATOM 131 H 1 1 5.375 2.644 -3.076 0.00 0.00 0 +ATOM 132 H 1 1 5.543 3.329 -1.795 0.00 0.00 0 +ATOM 133 O 1 1 5.637 5.447 -5.403 0.00 0.00 0 +ATOM 134 H 1 1 6.570 5.665 -5.327 0.00 0.00 0 +ATOM 135 H 1 1 5.623 4.519 -5.025 0.00 0.00 0 +ATOM 136 O 1 1 3.494 6.788 -4.658 0.00 0.00 0 +ATOM 137 H 1 1 3.650 7.704 -5.022 0.00 0.00 0 +ATOM 138 H 1 1 4.303 6.299 -5.028 0.00 0.00 0 +ATOM 139 O 1 1 5.813 5.069 -1.576 0.00 0.00 0 +ATOM 140 H 1 1 6.471 5.607 -2.055 0.00 0.00 0 +ATOM 141 H 1 1 4.977 5.632 -1.758 0.00 0.00 0 +ATOM 142 O 1 1 3.543 6.327 -2.063 0.00 0.00 0 +ATOM 143 H 1 1 2.789 5.640 -1.945 0.00 0.00 0 +ATOM 144 H 1 1 3.483 6.585 -3.023 0.00 0.00 0 +ATOM 145 O 1 1 -5.640 -6.803 1.187 0.00 0.00 0 +ATOM 146 H 1 1 -6.444 -6.569 1.699 0.00 0.00 0 +ATOM 147 H 1 1 -5.688 -7.757 1.431 0.00 0.00 0 +ATOM 148 O 1 1 -3.412 -5.025 1.625 0.00 0.00 0 +ATOM 149 H 1 1 -4.090 -5.669 1.300 0.00 0.00 0 +ATOM 150 H 1 1 -2.627 -5.475 1.314 0.00 0.00 0 +ATOM 151 O 1 1 -5.286 -6.438 5.208 0.00 0.00 0 +ATOM 152 H 1 1 -5.312 -6.543 6.257 0.00 0.00 0 +ATOM 153 H 1 1 -6.166 -6.039 5.108 0.00 0.00 0 +ATOM 154 O 1 1 -3.202 -4.920 4.310 0.00 0.00 0 +ATOM 155 H 1 1 -3.222 -4.986 3.341 0.00 0.00 0 +ATOM 156 H 1 1 -3.847 -5.597 4.509 0.00 0.00 0 +ATOM 157 O 1 1 -3.581 -2.213 1.192 0.00 0.00 0 +ATOM 158 H 1 1 -3.474 -3.155 1.396 0.00 0.00 0 +ATOM 159 H 1 1 -2.668 -1.898 1.420 0.00 0.00 0 +ATOM 160 O 1 1 -5.980 -1.502 1.848 0.00 0.00 0 +ATOM 161 H 1 1 -5.087 -1.734 1.632 0.00 0.00 0 +ATOM 162 H 1 1 -5.885 -0.563 1.685 0.00 0.00 0 +ATOM 163 O 1 1 -3.428 -2.355 5.383 0.00 0.00 0 +ATOM 164 H 1 1 -3.430 -3.329 5.068 0.00 0.00 0 +ATOM 165 H 1 1 -2.525 -2.076 5.090 0.00 0.00 0 +ATOM 166 O 1 1 -5.911 -1.439 4.714 0.00 0.00 0 +ATOM 167 H 1 1 -5.914 -1.555 3.772 0.00 0.00 0 +ATOM 168 H 1 1 -4.963 -1.789 4.924 0.00 0.00 0 +ATOM 169 O 1 1 -1.182 -6.524 1.193 0.00 0.00 0 +ATOM 170 H 1 1 -0.316 -6.192 1.508 0.00 0.00 0 +ATOM 171 H 1 1 -1.133 -7.466 1.457 0.00 0.00 0 +ATOM 172 O 1 1 1.234 -5.314 1.774 0.00 0.00 0 +ATOM 173 H 1 1 1.410 -5.201 2.741 0.00 0.00 0 +ATOM 174 H 1 1 2.027 -5.928 1.532 0.00 0.00 0 +ATOM 175 O 1 1 -1.140 -6.265 5.315 0.00 0.00 0 +ATOM 176 H 1 1 -1.830 -5.682 4.961 0.00 0.00 0 +ATOM 177 H 1 1 -1.139 -7.163 4.842 0.00 0.00 0 +ATOM 178 O 1 1 1.115 -5.231 4.475 0.00 0.00 0 +ATOM 179 H 1 1 0.319 -5.596 4.903 0.00 0.00 0 +ATOM 180 H 1 1 0.978 -4.391 5.005 0.00 0.00 0 +ATOM 181 O 1 1 0.869 -2.625 1.273 0.00 0.00 0 +ATOM 182 H 1 1 1.130 -2.622 0.265 0.00 0.00 0 +ATOM 183 H 1 1 0.865 -3.562 1.402 0.00 0.00 0 +ATOM 184 O 1 1 -1.343 -1.441 2.227 0.00 0.00 0 +ATOM 185 H 1 1 -0.563 -1.831 1.805 0.00 0.00 0 +ATOM 186 H 1 1 -1.442 -0.510 1.890 0.00 0.00 0 +ATOM 187 O 1 1 0.920 -2.839 5.572 0.00 0.00 0 +ATOM 188 H 1 1 0.120 -2.268 5.362 0.00 0.00 0 +ATOM 189 H 1 1 1.665 -2.284 5.238 0.00 0.00 0 +ATOM 190 O 1 1 -1.147 -1.424 4.746 0.00 0.00 0 +ATOM 191 H 1 1 -1.215 -1.464 3.706 0.00 0.00 0 +ATOM 192 H 1 1 -1.217 -0.423 4.912 0.00 0.00 0 +ATOM 193 O 1 1 3.373 -6.948 1.398 0.00 0.00 0 +ATOM 194 H 1 1 4.256 -6.519 1.704 0.00 0.00 0 +ATOM 195 H 1 1 3.558 -7.884 1.669 0.00 0.00 0 +ATOM 196 O 1 1 5.628 -5.607 2.183 0.00 0.00 0 +ATOM 197 H 1 1 5.669 -5.470 3.135 0.00 0.00 0 +ATOM 198 H 1 1 5.452 -4.766 1.751 0.00 0.00 0 +ATOM 199 O 1 1 3.421 -6.267 5.208 0.00 0.00 0 +ATOM 200 H 1 1 2.552 -5.997 4.803 0.00 0.00 0 +ATOM 201 H 1 1 3.292 -7.246 4.989 0.00 0.00 0 +ATOM 202 O 1 1 5.728 -5.300 4.831 0.00 0.00 0 +ATOM 203 H 1 1 4.849 -5.650 5.150 0.00 0.00 0 +ATOM 204 H 1 1 5.613 -4.357 5.024 0.00 0.00 0 +ATOM 205 O 1 1 5.166 -2.950 1.331 0.00 0.00 0 +ATOM 206 H 1 1 5.934 -2.510 1.813 0.00 0.00 0 +ATOM 207 H 1 1 4.368 -2.481 1.691 0.00 0.00 0 +ATOM 208 O 1 1 3.119 -1.418 1.950 0.00 0.00 0 +ATOM 209 H 1 1 2.255 -1.826 1.691 0.00 0.00 0 +ATOM 210 H 1 1 2.952 -1.249 2.931 0.00 0.00 0 +ATOM 211 O 1 1 5.238 -2.532 5.149 0.00 0.00 0 +ATOM 212 H 1 1 5.489 -2.548 6.167 0.00 0.00 0 +ATOM 213 H 1 1 6.066 -2.025 4.931 0.00 0.00 0 +ATOM 214 O 1 1 2.936 -1.139 4.666 0.00 0.00 0 +ATOM 215 H 1 1 3.706 -1.694 4.836 0.00 0.00 0 +ATOM 216 H 1 1 3.241 -0.254 4.920 0.00 0.00 0 +ATOM 217 O 1 1 -5.577 1.068 1.441 0.00 0.00 0 +ATOM 218 H 1 1 -5.711 1.355 0.489 0.00 0.00 0 +ATOM 219 H 1 1 -6.461 1.464 1.678 0.00 0.00 0 +ATOM 220 O 1 1 -3.383 2.434 2.251 0.00 0.00 0 +ATOM 221 H 1 1 -4.136 1.879 1.943 0.00 0.00 0 +ATOM 222 H 1 1 -2.642 1.825 1.982 0.00 0.00 0 +ATOM 223 O 1 1 -5.636 1.161 5.374 0.00 0.00 0 +ATOM 224 H 1 1 -5.898 0.205 5.262 0.00 0.00 0 +ATOM 225 H 1 1 -6.372 1.582 4.935 0.00 0.00 0 +ATOM 226 O 1 1 -3.589 2.971 4.820 0.00 0.00 0 +ATOM 227 H 1 1 -3.711 2.933 3.836 0.00 0.00 0 +ATOM 228 H 1 1 -4.185 2.271 5.104 0.00 0.00 0 +ATOM 229 O 1 1 -3.357 5.185 1.877 0.00 0.00 0 +ATOM 230 H 1 1 -3.403 5.343 0.932 0.00 0.00 0 +ATOM 231 H 1 1 -3.248 4.205 1.845 0.00 0.00 0 +ATOM 232 O 1 1 -5.917 6.223 2.143 0.00 0.00 0 +ATOM 233 H 1 1 -5.004 5.850 2.119 0.00 0.00 0 +ATOM 234 H 1 1 -5.883 6.392 3.119 0.00 0.00 0 +ATOM 235 O 1 1 -3.171 5.489 5.610 0.00 0.00 0 +ATOM 236 H 1 1 -3.087 5.403 6.588 0.00 0.00 0 +ATOM 237 H 1 1 -3.429 4.573 5.370 0.00 0.00 0 +ATOM 238 O 1 1 -5.468 6.621 4.785 0.00 0.00 0 +ATOM 239 H 1 1 -5.310 7.646 4.910 0.00 0.00 0 +ATOM 240 H 1 1 -4.588 6.281 4.930 0.00 0.00 0 +ATOM 241 O 1 1 -1.274 0.917 1.250 0.00 0.00 0 +ATOM 242 H 1 1 -1.223 1.181 0.294 0.00 0.00 0 +ATOM 243 H 1 1 -0.391 1.437 1.581 0.00 0.00 0 +ATOM 244 O 1 1 0.890 2.314 1.872 0.00 0.00 0 +ATOM 245 H 1 1 0.951 2.436 2.802 0.00 0.00 0 +ATOM 246 H 1 1 1.896 2.286 1.711 0.00 0.00 0 +ATOM 247 O 1 1 -1.342 1.333 5.313 0.00 0.00 0 +ATOM 248 H 1 1 -2.011 1.959 5.014 0.00 0.00 0 +ATOM 249 H 1 1 -0.511 1.767 4.920 0.00 0.00 0 +ATOM 250 O 1 1 0.887 2.478 4.583 0.00 0.00 0 +ATOM 251 H 1 1 1.050 3.416 4.908 0.00 0.00 0 +ATOM 252 H 1 1 1.785 2.111 4.831 0.00 0.00 0 +ATOM 253 O 1 1 1.150 5.018 1.276 0.00 0.00 0 +ATOM 254 H 1 1 0.749 4.160 1.496 0.00 0.00 0 +ATOM 255 H 1 1 0.468 5.592 1.685 0.00 0.00 0 +ATOM 256 O 1 1 -1.228 6.595 2.144 0.00 0.00 0 +ATOM 257 H 1 1 -2.108 6.087 2.023 0.00 0.00 0 +ATOM 258 H 1 1 -1.330 6.722 3.073 0.00 0.00 0 +ATOM 259 O 1 1 1.129 5.095 5.248 0.00 0.00 0 +ATOM 260 H 1 1 1.226 5.116 6.233 0.00 0.00 0 +ATOM 261 H 1 1 1.916 5.621 4.902 0.00 0.00 0 +ATOM 262 O 1 1 -1.195 6.742 4.702 0.00 0.00 0 +ATOM 263 H 1 1 -1.903 6.212 5.113 0.00 0.00 0 +ATOM 264 H 1 1 -0.371 6.161 4.962 0.00 0.00 0 +ATOM 265 O 1 1 3.594 1.196 1.485 0.00 0.00 0 +ATOM 266 H 1 1 3.498 1.203 0.512 0.00 0.00 0 +ATOM 267 H 1 1 3.340 0.255 1.570 0.00 0.00 0 +ATOM 268 O 1 1 5.804 2.463 2.033 0.00 0.00 0 +ATOM 269 H 1 1 4.921 2.084 1.765 0.00 0.00 0 +ATOM 270 H 1 1 5.721 3.345 1.588 0.00 0.00 0 +ATOM 271 O 1 1 3.304 1.869 5.381 0.00 0.00 0 +ATOM 272 H 1 1 3.392 1.768 6.399 0.00 0.00 0 +ATOM 273 H 1 1 4.235 2.126 5.118 0.00 0.00 0 +ATOM 274 O 1 1 5.709 2.695 4.693 0.00 0.00 0 +ATOM 275 H 1 1 5.739 2.661 3.697 0.00 0.00 0 +ATOM 276 H 1 1 5.869 3.644 4.821 0.00 0.00 0 +ATOM 277 O 1 1 5.635 4.846 0.930 0.00 0.00 0 +ATOM 278 H 1 1 5.703 4.987 -0.020 0.00 0.00 0 +ATOM 279 H 1 1 6.379 5.380 1.300 0.00 0.00 0 +ATOM 280 O 1 1 3.575 6.086 1.943 0.00 0.00 0 +ATOM 281 H 1 1 2.818 5.575 1.622 0.00 0.00 0 +ATOM 282 H 1 1 4.306 5.501 1.536 0.00 0.00 0 +ATOM 283 O 1 1 5.460 5.701 5.284 0.00 0.00 0 +ATOM 284 H 1 1 5.477 5.649 6.295 0.00 0.00 0 +ATOM 285 H 1 1 6.409 5.908 5.122 0.00 0.00 0 +ATOM 286 O 1 1 3.115 6.609 4.618 0.00 0.00 0 +ATOM 287 H 1 1 3.402 6.419 3.651 0.00 0.00 0 +ATOM 288 H 1 1 4.018 6.261 5.006 0.00 0.00 0 +END +TITLE Step: 790 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.327 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.412 -6.743 -5.551 0.00 0.00 0 +ATOM 2 H 1 1 -4.651 -6.263 -5.140 0.00 0.00 0 +ATOM 3 H 1 1 -6.155 -6.159 -5.232 0.00 0.00 0 +ATOM 4 O 1 1 -3.585 -4.955 -4.712 0.00 0.00 0 +ATOM 5 H 1 1 -3.407 -4.915 -3.754 0.00 0.00 0 +ATOM 6 H 1 1 -3.598 -3.986 -4.792 0.00 0.00 0 +ATOM 7 O 1 1 -5.223 -6.360 -1.248 0.00 0.00 0 +ATOM 8 H 1 1 -6.084 -5.946 -1.450 0.00 0.00 0 +ATOM 9 H 1 1 -5.470 -6.453 -0.233 0.00 0.00 0 +ATOM 10 O 1 1 -3.155 -5.015 -1.973 0.00 0.00 0 +ATOM 11 H 1 1 -3.998 -5.573 -1.731 0.00 0.00 0 +ATOM 12 H 1 1 -3.407 -4.147 -1.619 0.00 0.00 0 +ATOM 13 O 1 1 -3.668 -2.457 -5.366 0.00 0.00 0 +ATOM 14 H 1 1 -2.942 -1.931 -5.071 0.00 0.00 0 +ATOM 15 H 1 1 -3.531 -2.411 -6.351 0.00 0.00 0 +ATOM 16 O 1 1 -5.856 -0.988 -4.664 0.00 0.00 0 +ATOM 17 H 1 1 -5.142 -1.548 -4.931 0.00 0.00 0 +ATOM 18 H 1 1 -5.781 -0.974 -3.672 0.00 0.00 0 +ATOM 19 O 1 1 -3.628 -2.441 -1.413 0.00 0.00 0 +ATOM 20 H 1 1 -2.710 -2.236 -1.605 0.00 0.00 0 +ATOM 21 H 1 1 -3.588 -2.243 -0.419 0.00 0.00 0 +ATOM 22 O 1 1 -5.841 -1.024 -1.971 0.00 0.00 0 +ATOM 23 H 1 1 -4.920 -1.466 -1.886 0.00 0.00 0 +ATOM 24 H 1 1 -6.476 -1.724 -1.573 0.00 0.00 0 +ATOM 25 O 1 1 -1.272 -6.550 -5.396 0.00 0.00 0 +ATOM 26 H 1 1 -1.973 -5.924 -5.283 0.00 0.00 0 +ATOM 27 H 1 1 -1.336 -6.573 -6.398 0.00 0.00 0 +ATOM 28 O 1 1 1.159 -5.282 -4.686 0.00 0.00 0 +ATOM 29 H 1 1 0.340 -5.753 -4.921 0.00 0.00 0 +ATOM 30 H 1 1 1.212 -5.297 -3.745 0.00 0.00 0 +ATOM 31 O 1 1 -0.964 -6.621 -1.498 0.00 0.00 0 +ATOM 32 H 1 1 -1.700 -6.068 -1.910 0.00 0.00 0 +ATOM 33 H 1 1 -1.179 -6.429 -0.505 0.00 0.00 0 +ATOM 34 O 1 1 1.414 -5.247 -2.082 0.00 0.00 0 +ATOM 35 H 1 1 0.621 -5.707 -1.773 0.00 0.00 0 +ATOM 36 H 1 1 2.142 -5.865 -1.835 0.00 0.00 0 +ATOM 37 O 1 1 1.066 -2.579 -5.116 0.00 0.00 0 +ATOM 38 H 1 1 1.115 -3.494 -4.863 0.00 0.00 0 +ATOM 39 H 1 1 0.988 -2.744 -6.091 0.00 0.00 0 +ATOM 40 O 1 1 -1.396 -1.174 -4.475 0.00 0.00 0 +ATOM 41 H 1 1 -0.624 -1.716 -4.764 0.00 0.00 0 +ATOM 42 H 1 1 -1.373 -1.402 -3.556 0.00 0.00 0 +ATOM 43 O 1 1 1.405 -2.796 -1.284 0.00 0.00 0 +ATOM 44 H 1 1 1.492 -3.704 -1.779 0.00 0.00 0 +ATOM 45 H 1 1 2.187 -2.398 -1.746 0.00 0.00 0 +ATOM 46 O 1 1 -1.075 -1.522 -1.910 0.00 0.00 0 +ATOM 47 H 1 1 -0.269 -1.958 -1.581 0.00 0.00 0 +ATOM 48 H 1 1 -1.030 -0.543 -1.680 0.00 0.00 0 +ATOM 49 O 1 1 3.639 -6.169 -5.536 0.00 0.00 0 +ATOM 50 H 1 1 2.785 -5.739 -5.222 0.00 0.00 0 +ATOM 51 H 1 1 3.505 -6.222 -6.579 0.00 0.00 0 +ATOM 52 O 1 1 6.101 -5.288 -4.658 0.00 0.00 0 +ATOM 53 H 1 1 5.294 -5.581 -5.148 0.00 0.00 0 +ATOM 54 H 1 1 5.965 -4.377 -4.802 0.00 0.00 0 +ATOM 55 O 1 1 3.362 -6.722 -1.233 0.00 0.00 0 +ATOM 56 H 1 1 3.566 -7.643 -1.446 0.00 0.00 0 +ATOM 57 H 1 1 3.426 -6.733 -0.276 0.00 0.00 0 +ATOM 58 O 1 1 6.071 -5.520 -1.990 0.00 0.00 0 +ATOM 59 H 1 1 6.228 -5.692 -2.918 0.00 0.00 0 +ATOM 60 H 1 1 5.166 -5.763 -1.950 0.00 0.00 0 +ATOM 61 O 1 1 5.662 -2.271 -5.739 0.00 0.00 0 +ATOM 62 H 1 1 6.409 -1.746 -5.385 0.00 0.00 0 +ATOM 63 H 1 1 4.890 -1.871 -5.300 0.00 0.00 0 +ATOM 64 O 1 1 3.347 -1.171 -4.619 0.00 0.00 0 +ATOM 65 H 1 1 2.506 -1.593 -4.914 0.00 0.00 0 +ATOM 66 H 1 1 3.286 -1.224 -3.604 0.00 0.00 0 +ATOM 67 O 1 1 6.183 -2.897 -1.091 0.00 0.00 0 +ATOM 68 H 1 1 6.193 -3.840 -1.377 0.00 0.00 0 +ATOM 69 H 1 1 6.024 -2.953 -0.204 0.00 0.00 0 +ATOM 70 O 1 1 3.561 -1.475 -2.097 0.00 0.00 0 +ATOM 71 H 1 1 4.508 -1.733 -1.789 0.00 0.00 0 +ATOM 72 H 1 1 3.488 -0.563 -1.666 0.00 0.00 0 +ATOM 73 O 1 1 -5.858 1.549 -5.382 0.00 0.00 0 +ATOM 74 H 1 1 -5.973 0.546 -5.186 0.00 0.00 0 +ATOM 75 H 1 1 -5.783 1.493 -6.377 0.00 0.00 0 +ATOM 76 O 1 1 -3.426 2.889 -4.392 0.00 0.00 0 +ATOM 77 H 1 1 -4.202 2.380 -4.549 0.00 0.00 0 +ATOM 78 H 1 1 -2.751 2.260 -4.866 0.00 0.00 0 +ATOM 79 O 1 1 -5.912 1.510 -1.160 0.00 0.00 0 +ATOM 80 H 1 1 -5.879 0.527 -1.388 0.00 0.00 0 +ATOM 81 H 1 1 -6.813 1.828 -1.598 0.00 0.00 0 +ATOM 82 O 1 1 -3.123 3.028 -1.782 0.00 0.00 0 +ATOM 83 H 1 1 -3.017 2.910 -2.750 0.00 0.00 0 +ATOM 84 H 1 1 -3.974 2.682 -1.510 0.00 0.00 0 +ATOM 85 O 1 1 -3.154 5.299 -5.107 0.00 0.00 0 +ATOM 86 H 1 1 -3.260 4.393 -4.686 0.00 0.00 0 +ATOM 87 H 1 1 -4.077 5.647 -5.030 0.00 0.00 0 +ATOM 88 O 1 1 -5.578 6.298 -4.734 0.00 0.00 0 +ATOM 89 H 1 1 -5.416 7.223 -5.133 0.00 0.00 0 +ATOM 90 H 1 1 -5.567 6.630 -3.818 0.00 0.00 0 +ATOM 91 O 1 1 -3.048 5.430 -0.867 0.00 0.00 0 +ATOM 92 H 1 1 -3.028 4.469 -1.157 0.00 0.00 0 +ATOM 93 H 1 1 -2.222 5.773 -1.305 0.00 0.00 0 +ATOM 94 O 1 1 -5.428 6.692 -2.038 0.00 0.00 0 +ATOM 95 H 1 1 -5.441 7.619 -1.748 0.00 0.00 0 +ATOM 96 H 1 1 -4.584 6.417 -1.657 0.00 0.00 0 +ATOM 97 O 1 1 -1.541 1.336 -5.299 0.00 0.00 0 +ATOM 98 H 1 1 -1.548 0.335 -5.104 0.00 0.00 0 +ATOM 99 H 1 1 -1.538 1.292 -6.303 0.00 0.00 0 +ATOM 100 O 1 1 0.906 2.521 -4.893 0.00 0.00 0 +ATOM 101 H 1 1 -0.027 2.202 -5.149 0.00 0.00 0 +ATOM 102 H 1 1 0.912 3.460 -5.264 0.00 0.00 0 +ATOM 103 O 1 1 -1.076 1.187 -1.422 0.00 0.00 0 +ATOM 104 H 1 1 -1.711 1.947 -1.566 0.00 0.00 0 +ATOM 105 H 1 1 -0.173 1.505 -1.729 0.00 0.00 0 +ATOM 106 O 1 1 1.384 2.294 -2.147 0.00 0.00 0 +ATOM 107 H 1 1 1.241 2.388 -3.186 0.00 0.00 0 +ATOM 108 H 1 1 1.305 3.226 -1.886 0.00 0.00 0 +ATOM 109 O 1 1 1.242 5.185 -5.396 0.00 0.00 0 +ATOM 110 H 1 1 0.506 5.695 -5.007 0.00 0.00 0 +ATOM 111 H 1 1 1.949 5.772 -5.139 0.00 0.00 0 +ATOM 112 O 1 1 -0.952 6.645 -4.526 0.00 0.00 0 +ATOM 113 H 1 1 -1.057 7.489 -4.971 0.00 0.00 0 +ATOM 114 H 1 1 -1.754 6.158 -4.644 0.00 0.00 0 +ATOM 115 O 1 1 1.438 4.897 -1.422 0.00 0.00 0 +ATOM 116 H 1 1 0.711 5.531 -1.651 0.00 0.00 0 +ATOM 117 H 1 1 1.337 4.898 -0.448 0.00 0.00 0 +ATOM 118 O 1 1 -0.548 6.432 -2.023 0.00 0.00 0 +ATOM 119 H 1 1 -0.697 7.424 -1.792 0.00 0.00 0 +ATOM 120 H 1 1 -0.670 6.548 -3.039 0.00 0.00 0 +ATOM 121 O 1 1 3.581 1.370 -5.309 0.00 0.00 0 +ATOM 122 H 1 1 3.551 0.373 -5.103 0.00 0.00 0 +ATOM 123 H 1 1 2.687 1.642 -5.164 0.00 0.00 0 +ATOM 124 O 1 1 5.622 2.990 -4.652 0.00 0.00 0 +ATOM 125 H 1 1 6.414 2.492 -5.025 0.00 0.00 0 +ATOM 126 H 1 1 4.928 2.375 -4.987 0.00 0.00 0 +ATOM 127 O 1 1 3.441 1.041 -1.021 0.00 0.00 0 +ATOM 128 H 1 1 2.672 1.586 -1.351 0.00 0.00 0 +ATOM 129 H 1 1 4.272 1.508 -1.364 0.00 0.00 0 +ATOM 130 O 1 1 5.441 2.422 -2.139 0.00 0.00 0 +ATOM 131 H 1 1 5.397 2.671 -3.120 0.00 0.00 0 +ATOM 132 H 1 1 5.553 3.361 -1.807 0.00 0.00 0 +ATOM 133 O 1 1 5.640 5.443 -5.397 0.00 0.00 0 +ATOM 134 H 1 1 6.614 5.594 -5.275 0.00 0.00 0 +ATOM 135 H 1 1 5.612 4.549 -5.000 0.00 0.00 0 +ATOM 136 O 1 1 3.499 6.790 -4.636 0.00 0.00 0 +ATOM 137 H 1 1 3.647 7.694 -4.947 0.00 0.00 0 +ATOM 138 H 1 1 4.253 6.284 -4.916 0.00 0.00 0 +ATOM 139 O 1 1 5.813 5.057 -1.593 0.00 0.00 0 +ATOM 140 H 1 1 6.466 5.596 -2.117 0.00 0.00 0 +ATOM 141 H 1 1 5.040 5.624 -1.765 0.00 0.00 0 +ATOM 142 O 1 1 3.544 6.341 -2.075 0.00 0.00 0 +ATOM 143 H 1 1 2.796 5.693 -1.960 0.00 0.00 0 +ATOM 144 H 1 1 3.470 6.587 -3.022 0.00 0.00 0 +ATOM 145 O 1 1 -5.645 -6.793 1.207 0.00 0.00 0 +ATOM 146 H 1 1 -6.481 -6.529 1.726 0.00 0.00 0 +ATOM 147 H 1 1 -5.679 -7.779 1.410 0.00 0.00 0 +ATOM 148 O 1 1 -3.428 -5.030 1.618 0.00 0.00 0 +ATOM 149 H 1 1 -4.022 -5.678 1.301 0.00 0.00 0 +ATOM 150 H 1 1 -2.633 -5.495 1.312 0.00 0.00 0 +ATOM 151 O 1 1 -5.281 -6.446 5.206 0.00 0.00 0 +ATOM 152 H 1 1 -5.352 -6.531 6.172 0.00 0.00 0 +ATOM 153 H 1 1 -6.190 -6.035 5.098 0.00 0.00 0 +ATOM 154 O 1 1 -3.194 -4.931 4.309 0.00 0.00 0 +ATOM 155 H 1 1 -3.254 -5.039 3.362 0.00 0.00 0 +ATOM 156 H 1 1 -3.892 -5.614 4.588 0.00 0.00 0 +ATOM 157 O 1 1 -3.568 -2.209 1.199 0.00 0.00 0 +ATOM 158 H 1 1 -3.510 -3.166 1.414 0.00 0.00 0 +ATOM 159 H 1 1 -2.676 -1.966 1.477 0.00 0.00 0 +ATOM 160 O 1 1 -5.986 -1.504 1.858 0.00 0.00 0 +ATOM 161 H 1 1 -5.080 -1.745 1.636 0.00 0.00 0 +ATOM 162 H 1 1 -5.947 -0.544 1.577 0.00 0.00 0 +ATOM 163 O 1 1 -3.424 -2.348 5.373 0.00 0.00 0 +ATOM 164 H 1 1 -3.429 -3.305 5.040 0.00 0.00 0 +ATOM 165 H 1 1 -2.530 -2.035 5.028 0.00 0.00 0 +ATOM 166 O 1 1 -5.913 -1.423 4.721 0.00 0.00 0 +ATOM 167 H 1 1 -5.944 -1.561 3.755 0.00 0.00 0 +ATOM 168 H 1 1 -5.017 -1.751 4.895 0.00 0.00 0 +ATOM 169 O 1 1 -1.175 -6.517 1.176 0.00 0.00 0 +ATOM 170 H 1 1 -0.295 -6.168 1.483 0.00 0.00 0 +ATOM 171 H 1 1 -1.084 -7.439 1.417 0.00 0.00 0 +ATOM 172 O 1 1 1.248 -5.316 1.771 0.00 0.00 0 +ATOM 173 H 1 1 1.363 -5.234 2.760 0.00 0.00 0 +ATOM 174 H 1 1 1.926 -5.930 1.524 0.00 0.00 0 +ATOM 175 O 1 1 -1.119 -6.276 5.313 0.00 0.00 0 +ATOM 176 H 1 1 -1.839 -5.685 4.980 0.00 0.00 0 +ATOM 177 H 1 1 -1.218 -7.185 4.835 0.00 0.00 0 +ATOM 178 O 1 1 1.106 -5.236 4.461 0.00 0.00 0 +ATOM 179 H 1 1 0.313 -5.641 4.860 0.00 0.00 0 +ATOM 180 H 1 1 0.980 -4.393 4.943 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.629 1.274 0.00 0.00 0 +ATOM 182 H 1 1 1.082 -2.674 0.305 0.00 0.00 0 +ATOM 183 H 1 1 0.940 -3.597 1.320 0.00 0.00 0 +ATOM 184 O 1 1 -1.347 -1.440 2.220 0.00 0.00 0 +ATOM 185 H 1 1 -0.505 -1.823 1.881 0.00 0.00 0 +ATOM 186 H 1 1 -1.434 -0.521 1.828 0.00 0.00 0 +ATOM 187 O 1 1 0.939 -2.833 5.570 0.00 0.00 0 +ATOM 188 H 1 1 0.094 -2.267 5.337 0.00 0.00 0 +ATOM 189 H 1 1 1.726 -2.266 5.241 0.00 0.00 0 +ATOM 190 O 1 1 -1.165 -1.425 4.740 0.00 0.00 0 +ATOM 191 H 1 1 -1.087 -1.462 3.687 0.00 0.00 0 +ATOM 192 H 1 1 -1.250 -0.472 4.924 0.00 0.00 0 +ATOM 193 O 1 1 3.373 -6.949 1.384 0.00 0.00 0 +ATOM 194 H 1 1 4.212 -6.550 1.747 0.00 0.00 0 +ATOM 195 H 1 1 3.516 -7.852 1.657 0.00 0.00 0 +ATOM 196 O 1 1 5.626 -5.611 2.169 0.00 0.00 0 +ATOM 197 H 1 1 5.706 -5.421 3.137 0.00 0.00 0 +ATOM 198 H 1 1 5.444 -4.724 1.777 0.00 0.00 0 +ATOM 199 O 1 1 3.421 -6.274 5.201 0.00 0.00 0 +ATOM 200 H 1 1 2.570 -6.053 4.856 0.00 0.00 0 +ATOM 201 H 1 1 3.275 -7.232 4.966 0.00 0.00 0 +ATOM 202 O 1 1 5.729 -5.307 4.842 0.00 0.00 0 +ATOM 203 H 1 1 4.843 -5.642 5.078 0.00 0.00 0 +ATOM 204 H 1 1 5.663 -4.321 5.047 0.00 0.00 0 +ATOM 205 O 1 1 5.156 -2.956 1.347 0.00 0.00 0 +ATOM 206 H 1 1 5.928 -2.493 1.732 0.00 0.00 0 +ATOM 207 H 1 1 4.327 -2.510 1.648 0.00 0.00 0 +ATOM 208 O 1 1 3.118 -1.422 1.949 0.00 0.00 0 +ATOM 209 H 1 1 2.281 -1.829 1.724 0.00 0.00 0 +ATOM 210 H 1 1 2.943 -1.288 2.913 0.00 0.00 0 +ATOM 211 O 1 1 5.242 -2.531 5.149 0.00 0.00 0 +ATOM 212 H 1 1 5.462 -2.589 6.189 0.00 0.00 0 +ATOM 213 H 1 1 6.099 -1.985 4.942 0.00 0.00 0 +ATOM 214 O 1 1 2.936 -1.137 4.661 0.00 0.00 0 +ATOM 215 H 1 1 3.735 -1.674 4.863 0.00 0.00 0 +ATOM 216 H 1 1 3.239 -0.265 4.917 0.00 0.00 0 +ATOM 217 O 1 1 -5.581 1.064 1.451 0.00 0.00 0 +ATOM 218 H 1 1 -5.700 1.319 0.559 0.00 0.00 0 +ATOM 219 H 1 1 -6.383 1.463 1.673 0.00 0.00 0 +ATOM 220 O 1 1 -3.384 2.428 2.247 0.00 0.00 0 +ATOM 221 H 1 1 -4.150 1.879 1.915 0.00 0.00 0 +ATOM 222 H 1 1 -2.655 1.797 2.000 0.00 0.00 0 +ATOM 223 O 1 1 -5.637 1.157 5.372 0.00 0.00 0 +ATOM 224 H 1 1 -5.876 0.228 5.247 0.00 0.00 0 +ATOM 225 H 1 1 -6.420 1.600 4.945 0.00 0.00 0 +ATOM 226 O 1 1 -3.590 2.980 4.834 0.00 0.00 0 +ATOM 227 H 1 1 -3.741 2.934 3.819 0.00 0.00 0 +ATOM 228 H 1 1 -4.261 2.213 5.116 0.00 0.00 0 +ATOM 229 O 1 1 -3.352 5.195 1.876 0.00 0.00 0 +ATOM 230 H 1 1 -3.449 5.284 0.903 0.00 0.00 0 +ATOM 231 H 1 1 -3.284 4.227 1.871 0.00 0.00 0 +ATOM 232 O 1 1 -5.923 6.218 2.137 0.00 0.00 0 +ATOM 233 H 1 1 -5.040 5.824 2.122 0.00 0.00 0 +ATOM 234 H 1 1 -5.867 6.377 3.050 0.00 0.00 0 +ATOM 235 O 1 1 -3.175 5.486 5.613 0.00 0.00 0 +ATOM 236 H 1 1 -3.054 5.426 6.543 0.00 0.00 0 +ATOM 237 H 1 1 -3.395 4.553 5.430 0.00 0.00 0 +ATOM 238 O 1 1 -5.466 6.632 4.777 0.00 0.00 0 +ATOM 239 H 1 1 -5.259 7.667 4.923 0.00 0.00 0 +ATOM 240 H 1 1 -4.599 6.251 4.983 0.00 0.00 0 +ATOM 241 O 1 1 -1.290 0.929 1.260 0.00 0.00 0 +ATOM 242 H 1 1 -1.225 1.205 0.310 0.00 0.00 0 +ATOM 243 H 1 1 -0.417 1.439 1.570 0.00 0.00 0 +ATOM 244 O 1 1 0.904 2.314 1.871 0.00 0.00 0 +ATOM 245 H 1 1 0.949 2.454 2.817 0.00 0.00 0 +ATOM 246 H 1 1 1.864 2.269 1.726 0.00 0.00 0 +ATOM 247 O 1 1 -1.315 1.339 5.314 0.00 0.00 0 +ATOM 248 H 1 1 -2.032 1.973 5.017 0.00 0.00 0 +ATOM 249 H 1 1 -0.496 1.797 4.962 0.00 0.00 0 +ATOM 250 O 1 1 0.885 2.461 4.584 0.00 0.00 0 +ATOM 251 H 1 1 1.010 3.344 4.897 0.00 0.00 0 +ATOM 252 H 1 1 1.803 2.132 4.863 0.00 0.00 0 +ATOM 253 O 1 1 1.156 5.014 1.277 0.00 0.00 0 +ATOM 254 H 1 1 0.729 4.175 1.498 0.00 0.00 0 +ATOM 255 H 1 1 0.485 5.582 1.630 0.00 0.00 0 +ATOM 256 O 1 1 -1.224 6.609 2.136 0.00 0.00 0 +ATOM 257 H 1 1 -2.042 6.071 1.992 0.00 0.00 0 +ATOM 258 H 1 1 -1.274 6.710 3.080 0.00 0.00 0 +ATOM 259 O 1 1 1.114 5.101 5.235 0.00 0.00 0 +ATOM 260 H 1 1 1.254 5.054 6.223 0.00 0.00 0 +ATOM 261 H 1 1 1.968 5.588 4.919 0.00 0.00 0 +ATOM 262 O 1 1 -1.204 6.752 4.719 0.00 0.00 0 +ATOM 263 H 1 1 -1.897 6.151 5.068 0.00 0.00 0 +ATOM 264 H 1 1 -0.372 6.233 4.969 0.00 0.00 0 +ATOM 265 O 1 1 3.594 1.196 1.484 0.00 0.00 0 +ATOM 266 H 1 1 3.521 1.138 0.528 0.00 0.00 0 +ATOM 267 H 1 1 3.320 0.223 1.624 0.00 0.00 0 +ATOM 268 O 1 1 5.795 2.464 2.008 0.00 0.00 0 +ATOM 269 H 1 1 4.895 2.152 1.700 0.00 0.00 0 +ATOM 270 H 1 1 5.746 3.376 1.550 0.00 0.00 0 +ATOM 271 O 1 1 3.282 1.883 5.384 0.00 0.00 0 +ATOM 272 H 1 1 3.391 1.802 6.398 0.00 0.00 0 +ATOM 273 H 1 1 4.249 2.173 5.093 0.00 0.00 0 +ATOM 274 O 1 1 5.703 2.699 4.699 0.00 0.00 0 +ATOM 275 H 1 1 5.736 2.661 3.714 0.00 0.00 0 +ATOM 276 H 1 1 5.816 3.654 4.851 0.00 0.00 0 +ATOM 277 O 1 1 5.626 4.844 0.942 0.00 0.00 0 +ATOM 278 H 1 1 5.709 4.978 -0.066 0.00 0.00 0 +ATOM 279 H 1 1 6.406 5.394 1.315 0.00 0.00 0 +ATOM 280 O 1 1 3.575 6.086 1.949 0.00 0.00 0 +ATOM 281 H 1 1 2.740 5.578 1.597 0.00 0.00 0 +ATOM 282 H 1 1 4.363 5.519 1.595 0.00 0.00 0 +ATOM 283 O 1 1 5.454 5.690 5.284 0.00 0.00 0 +ATOM 284 H 1 1 5.446 5.647 6.299 0.00 0.00 0 +ATOM 285 H 1 1 6.395 5.936 5.172 0.00 0.00 0 +ATOM 286 O 1 1 3.108 6.619 4.629 0.00 0.00 0 +ATOM 287 H 1 1 3.303 6.468 3.686 0.00 0.00 0 +ATOM 288 H 1 1 4.033 6.224 4.956 0.00 0.00 0 +END +TITLE Step: 800 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.321 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.433 -6.751 -5.538 0.00 0.00 0 +ATOM 2 H 1 1 -4.621 -6.237 -5.173 0.00 0.00 0 +ATOM 3 H 1 1 -6.111 -6.163 -5.288 0.00 0.00 0 +ATOM 4 O 1 1 -3.588 -4.950 -4.707 0.00 0.00 0 +ATOM 5 H 1 1 -3.492 -4.921 -3.765 0.00 0.00 0 +ATOM 6 H 1 1 -3.553 -3.978 -4.879 0.00 0.00 0 +ATOM 7 O 1 1 -5.227 -6.371 -1.233 0.00 0.00 0 +ATOM 8 H 1 1 -6.093 -5.937 -1.486 0.00 0.00 0 +ATOM 9 H 1 1 -5.410 -6.434 -0.273 0.00 0.00 0 +ATOM 10 O 1 1 -3.155 -5.032 -1.969 0.00 0.00 0 +ATOM 11 H 1 1 -4.001 -5.542 -1.679 0.00 0.00 0 +ATOM 12 H 1 1 -3.391 -4.144 -1.568 0.00 0.00 0 +ATOM 13 O 1 1 -3.678 -2.464 -5.354 0.00 0.00 0 +ATOM 14 H 1 1 -2.909 -1.937 -5.111 0.00 0.00 0 +ATOM 15 H 1 1 -3.493 -2.466 -6.293 0.00 0.00 0 +ATOM 16 O 1 1 -5.860 -0.979 -4.656 0.00 0.00 0 +ATOM 17 H 1 1 -5.115 -1.522 -4.998 0.00 0.00 0 +ATOM 18 H 1 1 -5.755 -0.943 -3.653 0.00 0.00 0 +ATOM 19 O 1 1 -3.630 -2.444 -1.421 0.00 0.00 0 +ATOM 20 H 1 1 -2.686 -2.164 -1.592 0.00 0.00 0 +ATOM 21 H 1 1 -3.570 -2.195 -0.440 0.00 0.00 0 +ATOM 22 O 1 1 -5.842 -1.039 -1.971 0.00 0.00 0 +ATOM 23 H 1 1 -4.987 -1.481 -1.912 0.00 0.00 0 +ATOM 24 H 1 1 -6.458 -1.722 -1.513 0.00 0.00 0 +ATOM 25 O 1 1 -1.266 -6.550 -5.375 0.00 0.00 0 +ATOM 26 H 1 1 -1.998 -5.916 -5.240 0.00 0.00 0 +ATOM 27 H 1 1 -1.293 -6.563 -6.355 0.00 0.00 0 +ATOM 28 O 1 1 1.184 -5.266 -4.700 0.00 0.00 0 +ATOM 29 H 1 1 0.307 -5.754 -4.925 0.00 0.00 0 +ATOM 30 H 1 1 1.170 -5.314 -3.728 0.00 0.00 0 +ATOM 31 O 1 1 -0.954 -6.604 -1.511 0.00 0.00 0 +ATOM 32 H 1 1 -1.715 -6.090 -1.918 0.00 0.00 0 +ATOM 33 H 1 1 -1.143 -6.417 -0.558 0.00 0.00 0 +ATOM 34 O 1 1 1.412 -5.244 -2.082 0.00 0.00 0 +ATOM 35 H 1 1 0.630 -5.757 -1.808 0.00 0.00 0 +ATOM 36 H 1 1 2.176 -5.888 -1.803 0.00 0.00 0 +ATOM 37 O 1 1 1.074 -2.581 -5.091 0.00 0.00 0 +ATOM 38 H 1 1 1.083 -3.543 -4.847 0.00 0.00 0 +ATOM 39 H 1 1 0.922 -2.708 -6.077 0.00 0.00 0 +ATOM 40 O 1 1 -1.406 -1.190 -4.470 0.00 0.00 0 +ATOM 41 H 1 1 -0.615 -1.713 -4.769 0.00 0.00 0 +ATOM 42 H 1 1 -1.277 -1.383 -3.513 0.00 0.00 0 +ATOM 43 O 1 1 1.415 -2.792 -1.283 0.00 0.00 0 +ATOM 44 H 1 1 1.479 -3.678 -1.780 0.00 0.00 0 +ATOM 45 H 1 1 2.151 -2.379 -1.761 0.00 0.00 0 +ATOM 46 O 1 1 -1.082 -1.524 -1.915 0.00 0.00 0 +ATOM 47 H 1 1 -0.256 -1.904 -1.594 0.00 0.00 0 +ATOM 48 H 1 1 -1.039 -0.571 -1.678 0.00 0.00 0 +ATOM 49 O 1 1 3.657 -6.164 -5.538 0.00 0.00 0 +ATOM 50 H 1 1 2.789 -5.752 -5.227 0.00 0.00 0 +ATOM 51 H 1 1 3.515 -6.217 -6.509 0.00 0.00 0 +ATOM 52 O 1 1 6.096 -5.282 -4.651 0.00 0.00 0 +ATOM 53 H 1 1 5.339 -5.618 -5.126 0.00 0.00 0 +ATOM 54 H 1 1 6.002 -4.329 -4.810 0.00 0.00 0 +ATOM 55 O 1 1 3.371 -6.732 -1.232 0.00 0.00 0 +ATOM 56 H 1 1 3.600 -7.729 -1.491 0.00 0.00 0 +ATOM 57 H 1 1 3.402 -6.754 -0.264 0.00 0.00 0 +ATOM 58 O 1 1 6.084 -5.522 -1.996 0.00 0.00 0 +ATOM 59 H 1 1 6.224 -5.703 -2.957 0.00 0.00 0 +ATOM 60 H 1 1 5.163 -5.742 -1.944 0.00 0.00 0 +ATOM 61 O 1 1 5.672 -2.275 -5.740 0.00 0.00 0 +ATOM 62 H 1 1 6.443 -1.744 -5.418 0.00 0.00 0 +ATOM 63 H 1 1 4.825 -1.904 -5.204 0.00 0.00 0 +ATOM 64 O 1 1 3.345 -1.157 -4.615 0.00 0.00 0 +ATOM 65 H 1 1 2.542 -1.630 -4.842 0.00 0.00 0 +ATOM 66 H 1 1 3.229 -1.209 -3.578 0.00 0.00 0 +ATOM 67 O 1 1 6.185 -2.902 -1.104 0.00 0.00 0 +ATOM 68 H 1 1 6.169 -3.901 -1.355 0.00 0.00 0 +ATOM 69 H 1 1 5.975 -2.981 -0.138 0.00 0.00 0 +ATOM 70 O 1 1 3.550 -1.465 -2.096 0.00 0.00 0 +ATOM 71 H 1 1 4.475 -1.678 -1.782 0.00 0.00 0 +ATOM 72 H 1 1 3.433 -0.544 -1.669 0.00 0.00 0 +ATOM 73 O 1 1 -5.870 1.550 -5.374 0.00 0.00 0 +ATOM 74 H 1 1 -5.921 0.554 -5.208 0.00 0.00 0 +ATOM 75 H 1 1 -5.758 1.476 -6.304 0.00 0.00 0 +ATOM 76 O 1 1 -3.421 2.899 -4.398 0.00 0.00 0 +ATOM 77 H 1 1 -4.261 2.428 -4.567 0.00 0.00 0 +ATOM 78 H 1 1 -2.763 2.262 -4.838 0.00 0.00 0 +ATOM 79 O 1 1 -5.901 1.506 -1.159 0.00 0.00 0 +ATOM 80 H 1 1 -5.834 0.531 -1.435 0.00 0.00 0 +ATOM 81 H 1 1 -6.790 1.847 -1.623 0.00 0.00 0 +ATOM 82 O 1 1 -3.134 3.028 -1.786 0.00 0.00 0 +ATOM 83 H 1 1 -2.981 2.927 -2.751 0.00 0.00 0 +ATOM 84 H 1 1 -3.984 2.623 -1.567 0.00 0.00 0 +ATOM 85 O 1 1 -3.157 5.302 -5.099 0.00 0.00 0 +ATOM 86 H 1 1 -3.235 4.446 -4.642 0.00 0.00 0 +ATOM 87 H 1 1 -4.108 5.689 -4.966 0.00 0.00 0 +ATOM 88 O 1 1 -5.563 6.303 -4.731 0.00 0.00 0 +ATOM 89 H 1 1 -5.419 7.216 -5.170 0.00 0.00 0 +ATOM 90 H 1 1 -5.553 6.637 -3.765 0.00 0.00 0 +ATOM 91 O 1 1 -3.054 5.425 -0.877 0.00 0.00 0 +ATOM 92 H 1 1 -3.070 4.501 -1.176 0.00 0.00 0 +ATOM 93 H 1 1 -2.268 5.753 -1.301 0.00 0.00 0 +ATOM 94 O 1 1 -5.436 6.684 -2.022 0.00 0.00 0 +ATOM 95 H 1 1 -5.444 7.608 -1.736 0.00 0.00 0 +ATOM 96 H 1 1 -4.591 6.379 -1.709 0.00 0.00 0 +ATOM 97 O 1 1 -1.536 1.323 -5.306 0.00 0.00 0 +ATOM 98 H 1 1 -1.492 0.356 -5.120 0.00 0.00 0 +ATOM 99 H 1 1 -1.547 1.307 -6.301 0.00 0.00 0 +ATOM 100 O 1 1 0.922 2.528 -4.891 0.00 0.00 0 +ATOM 101 H 1 1 -0.001 2.243 -5.119 0.00 0.00 0 +ATOM 102 H 1 1 0.902 3.406 -5.222 0.00 0.00 0 +ATOM 103 O 1 1 -1.087 1.189 -1.415 0.00 0.00 0 +ATOM 104 H 1 1 -1.670 1.918 -1.555 0.00 0.00 0 +ATOM 105 H 1 1 -0.179 1.516 -1.708 0.00 0.00 0 +ATOM 106 O 1 1 1.390 2.294 -2.167 0.00 0.00 0 +ATOM 107 H 1 1 1.188 2.388 -3.144 0.00 0.00 0 +ATOM 108 H 1 1 1.259 3.234 -1.907 0.00 0.00 0 +ATOM 109 O 1 1 1.238 5.189 -5.402 0.00 0.00 0 +ATOM 110 H 1 1 0.456 5.753 -5.035 0.00 0.00 0 +ATOM 111 H 1 1 1.927 5.758 -5.115 0.00 0.00 0 +ATOM 112 O 1 1 -0.953 6.640 -4.528 0.00 0.00 0 +ATOM 113 H 1 1 -1.066 7.510 -4.919 0.00 0.00 0 +ATOM 114 H 1 1 -1.814 6.106 -4.637 0.00 0.00 0 +ATOM 115 O 1 1 1.436 4.911 -1.429 0.00 0.00 0 +ATOM 116 H 1 1 0.678 5.529 -1.638 0.00 0.00 0 +ATOM 117 H 1 1 1.344 4.881 -0.418 0.00 0.00 0 +ATOM 118 O 1 1 -0.541 6.432 -2.037 0.00 0.00 0 +ATOM 119 H 1 1 -0.678 7.433 -1.849 0.00 0.00 0 +ATOM 120 H 1 1 -0.637 6.546 -3.081 0.00 0.00 0 +ATOM 121 O 1 1 3.577 1.350 -5.305 0.00 0.00 0 +ATOM 122 H 1 1 3.487 0.400 -5.131 0.00 0.00 0 +ATOM 123 H 1 1 2.679 1.657 -5.087 0.00 0.00 0 +ATOM 124 O 1 1 5.628 2.996 -4.667 0.00 0.00 0 +ATOM 125 H 1 1 6.425 2.470 -4.984 0.00 0.00 0 +ATOM 126 H 1 1 4.904 2.352 -4.950 0.00 0.00 0 +ATOM 127 O 1 1 3.438 1.034 -1.022 0.00 0.00 0 +ATOM 128 H 1 1 2.688 1.586 -1.344 0.00 0.00 0 +ATOM 129 H 1 1 4.258 1.497 -1.385 0.00 0.00 0 +ATOM 130 O 1 1 5.452 2.422 -2.132 0.00 0.00 0 +ATOM 131 H 1 1 5.444 2.688 -3.140 0.00 0.00 0 +ATOM 132 H 1 1 5.561 3.365 -1.844 0.00 0.00 0 +ATOM 133 O 1 1 5.644 5.440 -5.395 0.00 0.00 0 +ATOM 134 H 1 1 6.657 5.554 -5.189 0.00 0.00 0 +ATOM 135 H 1 1 5.598 4.528 -4.972 0.00 0.00 0 +ATOM 136 O 1 1 3.495 6.793 -4.611 0.00 0.00 0 +ATOM 137 H 1 1 3.669 7.696 -4.888 0.00 0.00 0 +ATOM 138 H 1 1 4.278 6.263 -4.848 0.00 0.00 0 +ATOM 139 O 1 1 5.816 5.048 -1.611 0.00 0.00 0 +ATOM 140 H 1 1 6.449 5.548 -2.128 0.00 0.00 0 +ATOM 141 H 1 1 5.056 5.626 -1.778 0.00 0.00 0 +ATOM 142 O 1 1 3.547 6.354 -2.083 0.00 0.00 0 +ATOM 143 H 1 1 2.794 5.772 -1.970 0.00 0.00 0 +ATOM 144 H 1 1 3.432 6.569 -3.042 0.00 0.00 0 +ATOM 145 O 1 1 -5.656 -6.789 1.232 0.00 0.00 0 +ATOM 146 H 1 1 -6.461 -6.472 1.711 0.00 0.00 0 +ATOM 147 H 1 1 -5.683 -7.743 1.389 0.00 0.00 0 +ATOM 148 O 1 1 -3.441 -5.032 1.609 0.00 0.00 0 +ATOM 149 H 1 1 -4.035 -5.725 1.297 0.00 0.00 0 +ATOM 150 H 1 1 -2.609 -5.524 1.327 0.00 0.00 0 +ATOM 151 O 1 1 -5.281 -6.454 5.202 0.00 0.00 0 +ATOM 152 H 1 1 -5.383 -6.537 6.148 0.00 0.00 0 +ATOM 153 H 1 1 -6.173 -6.048 5.068 0.00 0.00 0 +ATOM 154 O 1 1 -3.189 -4.946 4.312 0.00 0.00 0 +ATOM 155 H 1 1 -3.292 -5.082 3.328 0.00 0.00 0 +ATOM 156 H 1 1 -3.921 -5.582 4.660 0.00 0.00 0 +ATOM 157 O 1 1 -3.559 -2.210 1.201 0.00 0.00 0 +ATOM 158 H 1 1 -3.548 -3.169 1.439 0.00 0.00 0 +ATOM 159 H 1 1 -2.660 -2.000 1.583 0.00 0.00 0 +ATOM 160 O 1 1 -5.997 -1.504 1.870 0.00 0.00 0 +ATOM 161 H 1 1 -5.027 -1.766 1.612 0.00 0.00 0 +ATOM 162 H 1 1 -5.989 -0.554 1.498 0.00 0.00 0 +ATOM 163 O 1 1 -3.421 -2.345 5.361 0.00 0.00 0 +ATOM 164 H 1 1 -3.412 -3.226 5.020 0.00 0.00 0 +ATOM 165 H 1 1 -2.538 -2.002 4.988 0.00 0.00 0 +ATOM 166 O 1 1 -5.919 -1.409 4.726 0.00 0.00 0 +ATOM 167 H 1 1 -5.967 -1.554 3.729 0.00 0.00 0 +ATOM 168 H 1 1 -5.042 -1.724 4.885 0.00 0.00 0 +ATOM 169 O 1 1 -1.163 -6.506 1.158 0.00 0.00 0 +ATOM 170 H 1 1 -0.296 -6.139 1.449 0.00 0.00 0 +ATOM 171 H 1 1 -1.042 -7.467 1.403 0.00 0.00 0 +ATOM 172 O 1 1 1.259 -5.311 1.768 0.00 0.00 0 +ATOM 173 H 1 1 1.308 -5.283 2.756 0.00 0.00 0 +ATOM 174 H 1 1 1.883 -5.967 1.502 0.00 0.00 0 +ATOM 175 O 1 1 -1.100 -6.287 5.309 0.00 0.00 0 +ATOM 176 H 1 1 -1.855 -5.716 4.970 0.00 0.00 0 +ATOM 177 H 1 1 -1.306 -7.146 4.877 0.00 0.00 0 +ATOM 178 O 1 1 1.095 -5.241 4.447 0.00 0.00 0 +ATOM 179 H 1 1 0.284 -5.710 4.820 0.00 0.00 0 +ATOM 180 H 1 1 0.996 -4.362 4.870 0.00 0.00 0 +ATOM 181 O 1 1 0.865 -2.634 1.272 0.00 0.00 0 +ATOM 182 H 1 1 1.034 -2.688 0.330 0.00 0.00 0 +ATOM 183 H 1 1 1.021 -3.656 1.278 0.00 0.00 0 +ATOM 184 O 1 1 -1.352 -1.440 2.215 0.00 0.00 0 +ATOM 185 H 1 1 -0.436 -1.806 1.930 0.00 0.00 0 +ATOM 186 H 1 1 -1.379 -0.525 1.757 0.00 0.00 0 +ATOM 187 O 1 1 0.956 -2.822 5.564 0.00 0.00 0 +ATOM 188 H 1 1 0.142 -2.297 5.305 0.00 0.00 0 +ATOM 189 H 1 1 1.704 -2.267 5.256 0.00 0.00 0 +ATOM 190 O 1 1 -1.175 -1.428 4.731 0.00 0.00 0 +ATOM 191 H 1 1 -1.003 -1.438 3.740 0.00 0.00 0 +ATOM 192 H 1 1 -1.282 -0.496 4.926 0.00 0.00 0 +ATOM 193 O 1 1 3.378 -6.945 1.372 0.00 0.00 0 +ATOM 194 H 1 1 4.146 -6.578 1.775 0.00 0.00 0 +ATOM 195 H 1 1 3.456 -7.886 1.659 0.00 0.00 0 +ATOM 196 O 1 1 5.622 -5.615 2.156 0.00 0.00 0 +ATOM 197 H 1 1 5.734 -5.370 3.133 0.00 0.00 0 +ATOM 198 H 1 1 5.439 -4.696 1.824 0.00 0.00 0 +ATOM 199 O 1 1 3.425 -6.289 5.193 0.00 0.00 0 +ATOM 200 H 1 1 2.520 -6.036 4.878 0.00 0.00 0 +ATOM 201 H 1 1 3.285 -7.199 4.960 0.00 0.00 0 +ATOM 202 O 1 1 5.737 -5.305 4.853 0.00 0.00 0 +ATOM 203 H 1 1 4.799 -5.629 5.013 0.00 0.00 0 +ATOM 204 H 1 1 5.683 -4.347 5.051 0.00 0.00 0 +ATOM 205 O 1 1 5.150 -2.963 1.363 0.00 0.00 0 +ATOM 206 H 1 1 5.894 -2.442 1.655 0.00 0.00 0 +ATOM 207 H 1 1 4.318 -2.500 1.582 0.00 0.00 0 +ATOM 208 O 1 1 3.118 -1.425 1.952 0.00 0.00 0 +ATOM 209 H 1 1 2.249 -1.855 1.738 0.00 0.00 0 +ATOM 210 H 1 1 2.935 -1.340 2.892 0.00 0.00 0 +ATOM 211 O 1 1 5.253 -2.528 5.148 0.00 0.00 0 +ATOM 212 H 1 1 5.401 -2.591 6.147 0.00 0.00 0 +ATOM 213 H 1 1 6.065 -1.997 4.960 0.00 0.00 0 +ATOM 214 O 1 1 2.934 -1.136 4.655 0.00 0.00 0 +ATOM 215 H 1 1 3.770 -1.658 4.880 0.00 0.00 0 +ATOM 216 H 1 1 3.231 -0.264 4.906 0.00 0.00 0 +ATOM 217 O 1 1 -5.579 1.057 1.464 0.00 0.00 0 +ATOM 218 H 1 1 -5.674 1.297 0.514 0.00 0.00 0 +ATOM 219 H 1 1 -6.417 1.532 1.734 0.00 0.00 0 +ATOM 220 O 1 1 -3.384 2.419 2.237 0.00 0.00 0 +ATOM 221 H 1 1 -4.144 1.884 1.900 0.00 0.00 0 +ATOM 222 H 1 1 -2.679 1.789 2.019 0.00 0.00 0 +ATOM 223 O 1 1 -5.638 1.156 5.370 0.00 0.00 0 +ATOM 224 H 1 1 -5.847 0.215 5.211 0.00 0.00 0 +ATOM 225 H 1 1 -6.442 1.598 4.986 0.00 0.00 0 +ATOM 226 O 1 1 -3.597 2.983 4.846 0.00 0.00 0 +ATOM 227 H 1 1 -3.723 2.924 3.874 0.00 0.00 0 +ATOM 228 H 1 1 -4.269 2.249 5.096 0.00 0.00 0 +ATOM 229 O 1 1 -3.351 5.203 1.870 0.00 0.00 0 +ATOM 230 H 1 1 -3.475 5.244 0.864 0.00 0.00 0 +ATOM 231 H 1 1 -3.325 4.229 1.921 0.00 0.00 0 +ATOM 232 O 1 1 -5.932 6.214 2.125 0.00 0.00 0 +ATOM 233 H 1 1 -5.065 5.787 2.101 0.00 0.00 0 +ATOM 234 H 1 1 -5.866 6.384 3.104 0.00 0.00 0 +ATOM 235 O 1 1 -3.180 5.483 5.611 0.00 0.00 0 +ATOM 236 H 1 1 -3.019 5.431 6.591 0.00 0.00 0 +ATOM 237 H 1 1 -3.357 4.503 5.476 0.00 0.00 0 +ATOM 238 O 1 1 -5.469 6.648 4.768 0.00 0.00 0 +ATOM 239 H 1 1 -5.242 7.587 4.918 0.00 0.00 0 +ATOM 240 H 1 1 -4.580 6.212 5.050 0.00 0.00 0 +ATOM 241 O 1 1 -1.301 0.944 1.273 0.00 0.00 0 +ATOM 242 H 1 1 -1.237 1.185 0.338 0.00 0.00 0 +ATOM 243 H 1 1 -0.518 1.404 1.528 0.00 0.00 0 +ATOM 244 O 1 1 0.916 2.315 1.866 0.00 0.00 0 +ATOM 245 H 1 1 0.929 2.449 2.888 0.00 0.00 0 +ATOM 246 H 1 1 1.819 2.222 1.728 0.00 0.00 0 +ATOM 247 O 1 1 -1.293 1.345 5.312 0.00 0.00 0 +ATOM 248 H 1 1 -2.013 1.954 5.032 0.00 0.00 0 +ATOM 249 H 1 1 -0.482 1.812 5.012 0.00 0.00 0 +ATOM 250 O 1 1 0.886 2.441 4.581 0.00 0.00 0 +ATOM 251 H 1 1 0.966 3.355 4.894 0.00 0.00 0 +ATOM 252 H 1 1 1.811 2.156 4.896 0.00 0.00 0 +ATOM 253 O 1 1 1.164 5.009 1.276 0.00 0.00 0 +ATOM 254 H 1 1 0.732 4.176 1.496 0.00 0.00 0 +ATOM 255 H 1 1 0.473 5.615 1.587 0.00 0.00 0 +ATOM 256 O 1 1 -1.216 6.623 2.122 0.00 0.00 0 +ATOM 257 H 1 1 -1.988 6.058 1.979 0.00 0.00 0 +ATOM 258 H 1 1 -1.213 6.708 3.163 0.00 0.00 0 +ATOM 259 O 1 1 1.105 5.107 5.223 0.00 0.00 0 +ATOM 260 H 1 1 1.275 5.024 6.179 0.00 0.00 0 +ATOM 261 H 1 1 1.954 5.560 4.980 0.00 0.00 0 +ATOM 262 O 1 1 -1.205 6.766 4.736 0.00 0.00 0 +ATOM 263 H 1 1 -1.942 6.086 5.043 0.00 0.00 0 +ATOM 264 H 1 1 -0.429 6.327 4.969 0.00 0.00 0 +ATOM 265 O 1 1 3.592 1.192 1.487 0.00 0.00 0 +ATOM 266 H 1 1 3.540 1.058 0.477 0.00 0.00 0 +ATOM 267 H 1 1 3.344 0.240 1.671 0.00 0.00 0 +ATOM 268 O 1 1 5.785 2.470 1.981 0.00 0.00 0 +ATOM 269 H 1 1 4.893 2.176 1.668 0.00 0.00 0 +ATOM 270 H 1 1 5.778 3.364 1.534 0.00 0.00 0 +ATOM 271 O 1 1 3.266 1.899 5.387 0.00 0.00 0 +ATOM 272 H 1 1 3.411 1.828 6.325 0.00 0.00 0 +ATOM 273 H 1 1 4.182 2.192 5.104 0.00 0.00 0 +ATOM 274 O 1 1 5.698 2.701 4.705 0.00 0.00 0 +ATOM 275 H 1 1 5.732 2.647 3.721 0.00 0.00 0 +ATOM 276 H 1 1 5.760 3.639 4.889 0.00 0.00 0 +ATOM 277 O 1 1 5.622 4.845 0.956 0.00 0.00 0 +ATOM 278 H 1 1 5.733 4.962 -0.081 0.00 0.00 0 +ATOM 279 H 1 1 6.397 5.383 1.296 0.00 0.00 0 +ATOM 280 O 1 1 3.574 6.080 1.954 0.00 0.00 0 +ATOM 281 H 1 1 2.733 5.640 1.594 0.00 0.00 0 +ATOM 282 H 1 1 4.366 5.573 1.668 0.00 0.00 0 +ATOM 283 O 1 1 5.452 5.676 5.289 0.00 0.00 0 +ATOM 284 H 1 1 5.421 5.630 6.257 0.00 0.00 0 +ATOM 285 H 1 1 6.373 5.984 5.201 0.00 0.00 0 +ATOM 286 O 1 1 3.111 6.629 4.639 0.00 0.00 0 +ATOM 287 H 1 1 3.196 6.512 3.693 0.00 0.00 0 +ATOM 288 H 1 1 3.988 6.223 4.875 0.00 0.00 0 +END +TITLE Step: 810 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.312 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.443 -6.761 -5.526 0.00 0.00 0 +ATOM 2 H 1 1 -4.665 -6.206 -5.228 0.00 0.00 0 +ATOM 3 H 1 1 -6.146 -6.105 -5.288 0.00 0.00 0 +ATOM 4 O 1 1 -3.591 -4.950 -4.703 0.00 0.00 0 +ATOM 5 H 1 1 -3.557 -4.932 -3.718 0.00 0.00 0 +ATOM 6 H 1 1 -3.532 -3.968 -4.971 0.00 0.00 0 +ATOM 7 O 1 1 -5.230 -6.380 -1.221 0.00 0.00 0 +ATOM 8 H 1 1 -6.116 -5.937 -1.513 0.00 0.00 0 +ATOM 9 H 1 1 -5.352 -6.429 -0.267 0.00 0.00 0 +ATOM 10 O 1 1 -3.159 -5.050 -1.966 0.00 0.00 0 +ATOM 11 H 1 1 -3.943 -5.491 -1.625 0.00 0.00 0 +ATOM 12 H 1 1 -3.371 -4.167 -1.568 0.00 0.00 0 +ATOM 13 O 1 1 -3.688 -2.469 -5.338 0.00 0.00 0 +ATOM 14 H 1 1 -2.855 -1.915 -5.127 0.00 0.00 0 +ATOM 15 H 1 1 -3.477 -2.511 -6.301 0.00 0.00 0 +ATOM 16 O 1 1 -5.865 -0.971 -4.647 0.00 0.00 0 +ATOM 17 H 1 1 -5.074 -1.504 -5.025 0.00 0.00 0 +ATOM 18 H 1 1 -5.731 -0.937 -3.679 0.00 0.00 0 +ATOM 19 O 1 1 -3.628 -2.444 -1.427 0.00 0.00 0 +ATOM 20 H 1 1 -2.697 -2.101 -1.604 0.00 0.00 0 +ATOM 21 H 1 1 -3.584 -2.179 -0.489 0.00 0.00 0 +ATOM 22 O 1 1 -5.845 -1.049 -1.970 0.00 0.00 0 +ATOM 23 H 1 1 -5.026 -1.548 -1.895 0.00 0.00 0 +ATOM 24 H 1 1 -6.408 -1.725 -1.503 0.00 0.00 0 +ATOM 25 O 1 1 -1.259 -6.547 -5.353 0.00 0.00 0 +ATOM 26 H 1 1 -2.025 -5.920 -5.188 0.00 0.00 0 +ATOM 27 H 1 1 -1.225 -6.538 -6.332 0.00 0.00 0 +ATOM 28 O 1 1 1.201 -5.251 -4.716 0.00 0.00 0 +ATOM 29 H 1 1 0.357 -5.722 -4.915 0.00 0.00 0 +ATOM 30 H 1 1 1.149 -5.323 -3.675 0.00 0.00 0 +ATOM 31 O 1 1 -0.945 -6.584 -1.529 0.00 0.00 0 +ATOM 32 H 1 1 -1.710 -6.110 -1.881 0.00 0.00 0 +ATOM 33 H 1 1 -1.101 -6.426 -0.614 0.00 0.00 0 +ATOM 34 O 1 1 1.412 -5.245 -2.082 0.00 0.00 0 +ATOM 35 H 1 1 0.648 -5.818 -1.832 0.00 0.00 0 +ATOM 36 H 1 1 2.181 -5.860 -1.759 0.00 0.00 0 +ATOM 37 O 1 1 1.077 -2.585 -5.067 0.00 0.00 0 +ATOM 38 H 1 1 1.071 -3.581 -4.848 0.00 0.00 0 +ATOM 39 H 1 1 0.881 -2.669 -6.029 0.00 0.00 0 +ATOM 40 O 1 1 -1.412 -1.208 -4.465 0.00 0.00 0 +ATOM 41 H 1 1 -0.634 -1.668 -4.757 0.00 0.00 0 +ATOM 42 H 1 1 -1.206 -1.349 -3.445 0.00 0.00 0 +ATOM 43 O 1 1 1.419 -2.788 -1.288 0.00 0.00 0 +ATOM 44 H 1 1 1.451 -3.650 -1.713 0.00 0.00 0 +ATOM 45 H 1 1 2.151 -2.344 -1.750 0.00 0.00 0 +ATOM 46 O 1 1 -1.091 -1.527 -1.919 0.00 0.00 0 +ATOM 47 H 1 1 -0.219 -1.850 -1.596 0.00 0.00 0 +ATOM 48 H 1 1 -1.039 -0.596 -1.666 0.00 0.00 0 +ATOM 49 O 1 1 3.671 -6.156 -5.536 0.00 0.00 0 +ATOM 50 H 1 1 2.832 -5.791 -5.255 0.00 0.00 0 +ATOM 51 H 1 1 3.520 -6.199 -6.452 0.00 0.00 0 +ATOM 52 O 1 1 6.096 -5.273 -4.643 0.00 0.00 0 +ATOM 53 H 1 1 5.319 -5.662 -5.107 0.00 0.00 0 +ATOM 54 H 1 1 6.037 -4.294 -4.826 0.00 0.00 0 +ATOM 55 O 1 1 3.380 -6.749 -1.238 0.00 0.00 0 +ATOM 56 H 1 1 3.599 -7.710 -1.494 0.00 0.00 0 +ATOM 57 H 1 1 3.382 -6.790 -0.211 0.00 0.00 0 +ATOM 58 O 1 1 6.098 -5.522 -2.001 0.00 0.00 0 +ATOM 59 H 1 1 6.206 -5.667 -3.004 0.00 0.00 0 +ATOM 60 H 1 1 5.117 -5.736 -1.927 0.00 0.00 0 +ATOM 61 O 1 1 5.676 -2.279 -5.737 0.00 0.00 0 +ATOM 62 H 1 1 6.457 -1.737 -5.417 0.00 0.00 0 +ATOM 63 H 1 1 4.881 -1.956 -5.173 0.00 0.00 0 +ATOM 64 O 1 1 3.347 -1.144 -4.607 0.00 0.00 0 +ATOM 65 H 1 1 2.540 -1.703 -4.774 0.00 0.00 0 +ATOM 66 H 1 1 3.223 -1.215 -3.623 0.00 0.00 0 +ATOM 67 O 1 1 6.188 -2.915 -1.117 0.00 0.00 0 +ATOM 68 H 1 1 6.141 -3.875 -1.325 0.00 0.00 0 +ATOM 69 H 1 1 5.902 -2.999 -0.097 0.00 0.00 0 +ATOM 70 O 1 1 3.539 -1.448 -2.092 0.00 0.00 0 +ATOM 71 H 1 1 4.384 -1.626 -1.784 0.00 0.00 0 +ATOM 72 H 1 1 3.395 -0.573 -1.681 0.00 0.00 0 +ATOM 73 O 1 1 -5.883 1.550 -5.358 0.00 0.00 0 +ATOM 74 H 1 1 -5.872 0.594 -5.203 0.00 0.00 0 +ATOM 75 H 1 1 -5.713 1.447 -6.325 0.00 0.00 0 +ATOM 76 O 1 1 -3.420 2.906 -4.400 0.00 0.00 0 +ATOM 77 H 1 1 -4.316 2.481 -4.606 0.00 0.00 0 +ATOM 78 H 1 1 -2.786 2.288 -4.786 0.00 0.00 0 +ATOM 79 O 1 1 -5.891 1.501 -1.158 0.00 0.00 0 +ATOM 80 H 1 1 -5.829 0.586 -1.505 0.00 0.00 0 +ATOM 81 H 1 1 -6.686 1.815 -1.609 0.00 0.00 0 +ATOM 82 O 1 1 -3.141 3.027 -1.787 0.00 0.00 0 +ATOM 83 H 1 1 -3.026 2.941 -2.774 0.00 0.00 0 +ATOM 84 H 1 1 -4.000 2.551 -1.653 0.00 0.00 0 +ATOM 85 O 1 1 -3.161 5.315 -5.090 0.00 0.00 0 +ATOM 86 H 1 1 -3.223 4.449 -4.602 0.00 0.00 0 +ATOM 87 H 1 1 -4.086 5.675 -4.901 0.00 0.00 0 +ATOM 88 O 1 1 -5.541 6.315 -4.722 0.00 0.00 0 +ATOM 89 H 1 1 -5.448 7.175 -5.180 0.00 0.00 0 +ATOM 90 H 1 1 -5.539 6.595 -3.775 0.00 0.00 0 +ATOM 91 O 1 1 -3.061 5.421 -0.883 0.00 0.00 0 +ATOM 92 H 1 1 -3.107 4.498 -1.220 0.00 0.00 0 +ATOM 93 H 1 1 -2.269 5.740 -1.296 0.00 0.00 0 +ATOM 94 O 1 1 -5.445 6.676 -2.009 0.00 0.00 0 +ATOM 95 H 1 1 -5.433 7.613 -1.705 0.00 0.00 0 +ATOM 96 H 1 1 -4.582 6.331 -1.724 0.00 0.00 0 +ATOM 97 O 1 1 -1.532 1.312 -5.313 0.00 0.00 0 +ATOM 98 H 1 1 -1.433 0.369 -5.106 0.00 0.00 0 +ATOM 99 H 1 1 -1.548 1.304 -6.275 0.00 0.00 0 +ATOM 100 O 1 1 0.935 2.532 -4.885 0.00 0.00 0 +ATOM 101 H 1 1 0.055 2.275 -5.074 0.00 0.00 0 +ATOM 102 H 1 1 0.907 3.439 -5.190 0.00 0.00 0 +ATOM 103 O 1 1 -1.091 1.188 -1.408 0.00 0.00 0 +ATOM 104 H 1 1 -1.662 1.936 -1.568 0.00 0.00 0 +ATOM 105 H 1 1 -0.240 1.520 -1.668 0.00 0.00 0 +ATOM 106 O 1 1 1.389 2.294 -2.191 0.00 0.00 0 +ATOM 107 H 1 1 1.168 2.385 -3.084 0.00 0.00 0 +ATOM 108 H 1 1 1.240 3.248 -1.939 0.00 0.00 0 +ATOM 109 O 1 1 1.225 5.193 -5.406 0.00 0.00 0 +ATOM 110 H 1 1 0.461 5.763 -5.101 0.00 0.00 0 +ATOM 111 H 1 1 1.975 5.784 -5.074 0.00 0.00 0 +ATOM 112 O 1 1 -0.953 6.625 -4.526 0.00 0.00 0 +ATOM 113 H 1 1 -1.108 7.579 -4.892 0.00 0.00 0 +ATOM 114 H 1 1 -1.856 6.102 -4.681 0.00 0.00 0 +ATOM 115 O 1 1 1.433 4.920 -1.429 0.00 0.00 0 +ATOM 116 H 1 1 0.631 5.521 -1.626 0.00 0.00 0 +ATOM 117 H 1 1 1.365 4.893 -0.447 0.00 0.00 0 +ATOM 118 O 1 1 -0.537 6.436 -2.052 0.00 0.00 0 +ATOM 119 H 1 1 -0.646 7.375 -1.883 0.00 0.00 0 +ATOM 120 H 1 1 -0.600 6.526 -3.043 0.00 0.00 0 +ATOM 121 O 1 1 3.576 1.337 -5.297 0.00 0.00 0 +ATOM 122 H 1 1 3.423 0.382 -5.137 0.00 0.00 0 +ATOM 123 H 1 1 2.669 1.660 -5.003 0.00 0.00 0 +ATOM 124 O 1 1 5.629 3.001 -4.682 0.00 0.00 0 +ATOM 125 H 1 1 6.428 2.455 -4.937 0.00 0.00 0 +ATOM 126 H 1 1 4.904 2.351 -4.909 0.00 0.00 0 +ATOM 127 O 1 1 3.438 1.020 -1.023 0.00 0.00 0 +ATOM 128 H 1 1 2.709 1.586 -1.366 0.00 0.00 0 +ATOM 129 H 1 1 4.200 1.490 -1.423 0.00 0.00 0 +ATOM 130 O 1 1 5.464 2.425 -2.128 0.00 0.00 0 +ATOM 131 H 1 1 5.500 2.665 -3.098 0.00 0.00 0 +ATOM 132 H 1 1 5.566 3.350 -1.885 0.00 0.00 0 +ATOM 133 O 1 1 5.652 5.435 -5.388 0.00 0.00 0 +ATOM 134 H 1 1 6.620 5.554 -5.125 0.00 0.00 0 +ATOM 135 H 1 1 5.577 4.500 -4.974 0.00 0.00 0 +ATOM 136 O 1 1 3.486 6.798 -4.580 0.00 0.00 0 +ATOM 137 H 1 1 3.714 7.720 -4.853 0.00 0.00 0 +ATOM 138 H 1 1 4.345 6.263 -4.830 0.00 0.00 0 +ATOM 139 O 1 1 5.819 5.038 -1.627 0.00 0.00 0 +ATOM 140 H 1 1 6.470 5.507 -2.124 0.00 0.00 0 +ATOM 141 H 1 1 5.020 5.639 -1.798 0.00 0.00 0 +ATOM 142 O 1 1 3.552 6.368 -2.089 0.00 0.00 0 +ATOM 143 H 1 1 2.744 5.818 -1.945 0.00 0.00 0 +ATOM 144 H 1 1 3.391 6.534 -3.070 0.00 0.00 0 +ATOM 145 O 1 1 -5.670 -6.782 1.258 0.00 0.00 0 +ATOM 146 H 1 1 -6.440 -6.417 1.685 0.00 0.00 0 +ATOM 147 H 1 1 -5.712 -7.715 1.391 0.00 0.00 0 +ATOM 148 O 1 1 -3.449 -5.039 1.598 0.00 0.00 0 +ATOM 149 H 1 1 -4.084 -5.769 1.307 0.00 0.00 0 +ATOM 150 H 1 1 -2.609 -5.510 1.371 0.00 0.00 0 +ATOM 151 O 1 1 -5.279 -6.458 5.190 0.00 0.00 0 +ATOM 152 H 1 1 -5.412 -6.558 6.192 0.00 0.00 0 +ATOM 153 H 1 1 -6.143 -6.075 5.021 0.00 0.00 0 +ATOM 154 O 1 1 -3.188 -4.963 4.316 0.00 0.00 0 +ATOM 155 H 1 1 -3.327 -5.099 3.328 0.00 0.00 0 +ATOM 156 H 1 1 -3.918 -5.492 4.693 0.00 0.00 0 +ATOM 157 O 1 1 -3.552 -2.215 1.204 0.00 0.00 0 +ATOM 158 H 1 1 -3.586 -3.159 1.460 0.00 0.00 0 +ATOM 159 H 1 1 -2.650 -2.004 1.711 0.00 0.00 0 +ATOM 160 O 1 1 -6.005 -1.502 1.881 0.00 0.00 0 +ATOM 161 H 1 1 -5.044 -1.755 1.596 0.00 0.00 0 +ATOM 162 H 1 1 -5.997 -0.616 1.482 0.00 0.00 0 +ATOM 163 O 1 1 -3.422 -2.339 5.347 0.00 0.00 0 +ATOM 164 H 1 1 -3.375 -3.205 4.964 0.00 0.00 0 +ATOM 165 H 1 1 -2.557 -1.981 4.972 0.00 0.00 0 +ATOM 166 O 1 1 -5.926 -1.396 4.726 0.00 0.00 0 +ATOM 167 H 1 1 -5.980 -1.521 3.752 0.00 0.00 0 +ATOM 168 H 1 1 -4.992 -1.718 4.900 0.00 0.00 0 +ATOM 169 O 1 1 -1.150 -6.494 1.136 0.00 0.00 0 +ATOM 170 H 1 1 -0.317 -6.111 1.414 0.00 0.00 0 +ATOM 171 H 1 1 -1.027 -7.472 1.410 0.00 0.00 0 +ATOM 172 O 1 1 1.264 -5.303 1.765 0.00 0.00 0 +ATOM 173 H 1 1 1.256 -5.339 2.752 0.00 0.00 0 +ATOM 174 H 1 1 1.923 -6.041 1.488 0.00 0.00 0 +ATOM 175 O 1 1 -1.087 -6.294 5.303 0.00 0.00 0 +ATOM 176 H 1 1 -1.851 -5.768 4.955 0.00 0.00 0 +ATOM 177 H 1 1 -1.384 -7.115 4.940 0.00 0.00 0 +ATOM 178 O 1 1 1.088 -5.251 4.432 0.00 0.00 0 +ATOM 179 H 1 1 0.270 -5.750 4.776 0.00 0.00 0 +ATOM 180 H 1 1 1.014 -4.324 4.803 0.00 0.00 0 +ATOM 181 O 1 1 0.864 -2.645 1.270 0.00 0.00 0 +ATOM 182 H 1 1 0.997 -2.666 0.275 0.00 0.00 0 +ATOM 183 H 1 1 1.081 -3.641 1.292 0.00 0.00 0 +ATOM 184 O 1 1 -1.350 -1.441 2.206 0.00 0.00 0 +ATOM 185 H 1 1 -0.428 -1.769 1.966 0.00 0.00 0 +ATOM 186 H 1 1 -1.312 -0.552 1.714 0.00 0.00 0 +ATOM 187 O 1 1 0.972 -2.812 5.559 0.00 0.00 0 +ATOM 188 H 1 1 0.222 -2.329 5.263 0.00 0.00 0 +ATOM 189 H 1 1 1.670 -2.252 5.254 0.00 0.00 0 +ATOM 190 O 1 1 -1.178 -1.432 4.725 0.00 0.00 0 +ATOM 191 H 1 1 -0.979 -1.380 3.799 0.00 0.00 0 +ATOM 192 H 1 1 -1.308 -0.464 4.918 0.00 0.00 0 +ATOM 193 O 1 1 3.378 -6.945 1.358 0.00 0.00 0 +ATOM 194 H 1 1 4.162 -6.573 1.834 0.00 0.00 0 +ATOM 195 H 1 1 3.398 -7.923 1.651 0.00 0.00 0 +ATOM 196 O 1 1 5.619 -5.613 2.141 0.00 0.00 0 +ATOM 197 H 1 1 5.747 -5.362 3.090 0.00 0.00 0 +ATOM 198 H 1 1 5.425 -4.697 1.871 0.00 0.00 0 +ATOM 199 O 1 1 3.426 -6.301 5.183 0.00 0.00 0 +ATOM 200 H 1 1 2.475 -5.959 4.904 0.00 0.00 0 +ATOM 201 H 1 1 3.304 -7.241 4.955 0.00 0.00 0 +ATOM 202 O 1 1 5.751 -5.300 4.860 0.00 0.00 0 +ATOM 203 H 1 1 4.758 -5.619 4.959 0.00 0.00 0 +ATOM 204 H 1 1 5.665 -4.378 5.045 0.00 0.00 0 +ATOM 205 O 1 1 5.146 -2.979 1.373 0.00 0.00 0 +ATOM 206 H 1 1 5.865 -2.343 1.611 0.00 0.00 0 +ATOM 207 H 1 1 4.320 -2.438 1.523 0.00 0.00 0 +ATOM 208 O 1 1 3.114 -1.427 1.953 0.00 0.00 0 +ATOM 209 H 1 1 2.229 -1.869 1.739 0.00 0.00 0 +ATOM 210 H 1 1 2.943 -1.392 2.916 0.00 0.00 0 +ATOM 211 O 1 1 5.264 -2.528 5.141 0.00 0.00 0 +ATOM 212 H 1 1 5.346 -2.560 6.110 0.00 0.00 0 +ATOM 213 H 1 1 6.038 -2.024 4.979 0.00 0.00 0 +ATOM 214 O 1 1 2.935 -1.138 4.650 0.00 0.00 0 +ATOM 215 H 1 1 3.763 -1.627 4.883 0.00 0.00 0 +ATOM 216 H 1 1 3.212 -0.243 4.891 0.00 0.00 0 +ATOM 217 O 1 1 -5.579 1.053 1.473 0.00 0.00 0 +ATOM 218 H 1 1 -5.639 1.270 0.449 0.00 0.00 0 +ATOM 219 H 1 1 -6.452 1.603 1.796 0.00 0.00 0 +ATOM 220 O 1 1 -3.387 2.411 2.227 0.00 0.00 0 +ATOM 221 H 1 1 -4.146 1.886 1.904 0.00 0.00 0 +ATOM 222 H 1 1 -2.682 1.769 2.025 0.00 0.00 0 +ATOM 223 O 1 1 -5.640 1.160 5.365 0.00 0.00 0 +ATOM 224 H 1 1 -5.801 0.187 5.157 0.00 0.00 0 +ATOM 225 H 1 1 -6.435 1.579 5.037 0.00 0.00 0 +ATOM 226 O 1 1 -3.606 2.981 4.858 0.00 0.00 0 +ATOM 227 H 1 1 -3.678 2.915 3.922 0.00 0.00 0 +ATOM 228 H 1 1 -4.232 2.336 5.058 0.00 0.00 0 +ATOM 229 O 1 1 -3.352 5.208 1.855 0.00 0.00 0 +ATOM 230 H 1 1 -3.464 5.231 0.881 0.00 0.00 0 +ATOM 231 H 1 1 -3.372 4.232 2.003 0.00 0.00 0 +ATOM 232 O 1 1 -5.939 6.211 2.116 0.00 0.00 0 +ATOM 233 H 1 1 -5.072 5.755 2.058 0.00 0.00 0 +ATOM 234 H 1 1 -5.885 6.398 3.147 0.00 0.00 0 +ATOM 235 O 1 1 -3.185 5.476 5.608 0.00 0.00 0 +ATOM 236 H 1 1 -3.003 5.437 6.639 0.00 0.00 0 +ATOM 237 H 1 1 -3.317 4.467 5.492 0.00 0.00 0 +ATOM 238 O 1 1 -5.467 6.658 4.759 0.00 0.00 0 +ATOM 239 H 1 1 -5.234 7.540 4.916 0.00 0.00 0 +ATOM 240 H 1 1 -4.617 6.207 5.099 0.00 0.00 0 +ATOM 241 O 1 1 -1.316 0.956 1.283 0.00 0.00 0 +ATOM 242 H 1 1 -1.257 1.146 0.337 0.00 0.00 0 +ATOM 243 H 1 1 -0.528 1.416 1.518 0.00 0.00 0 +ATOM 244 O 1 1 0.922 2.317 1.871 0.00 0.00 0 +ATOM 245 H 1 1 0.903 2.406 2.884 0.00 0.00 0 +ATOM 246 H 1 1 1.879 2.148 1.718 0.00 0.00 0 +ATOM 247 O 1 1 -1.279 1.351 5.311 0.00 0.00 0 +ATOM 248 H 1 1 -1.971 1.937 5.039 0.00 0.00 0 +ATOM 249 H 1 1 -0.434 1.833 5.043 0.00 0.00 0 +ATOM 250 O 1 1 0.889 2.422 4.576 0.00 0.00 0 +ATOM 251 H 1 1 0.918 3.407 4.877 0.00 0.00 0 +ATOM 252 H 1 1 1.806 2.167 4.932 0.00 0.00 0 +ATOM 253 O 1 1 1.169 5.006 1.271 0.00 0.00 0 +ATOM 254 H 1 1 0.748 4.156 1.489 0.00 0.00 0 +ATOM 255 H 1 1 0.456 5.640 1.545 0.00 0.00 0 +ATOM 256 O 1 1 -1.201 6.638 2.111 0.00 0.00 0 +ATOM 257 H 1 1 -1.981 6.022 1.982 0.00 0.00 0 +ATOM 258 H 1 1 -1.173 6.690 3.165 0.00 0.00 0 +ATOM 259 O 1 1 1.095 5.107 5.211 0.00 0.00 0 +ATOM 260 H 1 1 1.281 5.015 6.158 0.00 0.00 0 +ATOM 261 H 1 1 1.918 5.564 5.034 0.00 0.00 0 +ATOM 262 O 1 1 -1.212 6.784 4.750 0.00 0.00 0 +ATOM 263 H 1 1 -1.970 6.086 5.022 0.00 0.00 0 +ATOM 264 H 1 1 -0.406 6.337 5.012 0.00 0.00 0 +ATOM 265 O 1 1 3.588 1.183 1.488 0.00 0.00 0 +ATOM 266 H 1 1 3.565 0.997 0.450 0.00 0.00 0 +ATOM 267 H 1 1 3.409 0.286 1.716 0.00 0.00 0 +ATOM 268 O 1 1 5.777 2.479 1.952 0.00 0.00 0 +ATOM 269 H 1 1 4.896 2.156 1.653 0.00 0.00 0 +ATOM 270 H 1 1 5.797 3.353 1.524 0.00 0.00 0 +ATOM 271 O 1 1 3.250 1.916 5.385 0.00 0.00 0 +ATOM 272 H 1 1 3.458 1.835 6.306 0.00 0.00 0 +ATOM 273 H 1 1 4.095 2.200 5.114 0.00 0.00 0 +ATOM 274 O 1 1 5.693 2.700 4.710 0.00 0.00 0 +ATOM 275 H 1 1 5.719 2.634 3.714 0.00 0.00 0 +ATOM 276 H 1 1 5.699 3.639 4.924 0.00 0.00 0 +ATOM 277 O 1 1 5.620 4.848 0.964 0.00 0.00 0 +ATOM 278 H 1 1 5.763 4.931 -0.014 0.00 0.00 0 +ATOM 279 H 1 1 6.370 5.367 1.278 0.00 0.00 0 +ATOM 280 O 1 1 3.567 6.080 1.960 0.00 0.00 0 +ATOM 281 H 1 1 2.792 5.688 1.600 0.00 0.00 0 +ATOM 282 H 1 1 4.353 5.591 1.702 0.00 0.00 0 +ATOM 283 O 1 1 5.450 5.662 5.294 0.00 0.00 0 +ATOM 284 H 1 1 5.404 5.604 6.251 0.00 0.00 0 +ATOM 285 H 1 1 6.348 6.047 5.212 0.00 0.00 0 +ATOM 286 O 1 1 3.117 6.641 4.651 0.00 0.00 0 +ATOM 287 H 1 1 3.094 6.549 3.650 0.00 0.00 0 +ATOM 288 H 1 1 3.969 6.230 4.784 0.00 0.00 0 +END +TITLE Step: 820 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.299 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.449 -6.771 -5.510 0.00 0.00 0 +ATOM 2 H 1 1 -4.737 -6.167 -5.278 0.00 0.00 0 +ATOM 3 H 1 1 -6.191 -6.055 -5.259 0.00 0.00 0 +ATOM 4 O 1 1 -3.593 -4.955 -4.698 0.00 0.00 0 +ATOM 5 H 1 1 -3.593 -4.914 -3.683 0.00 0.00 0 +ATOM 6 H 1 1 -3.549 -4.003 -5.014 0.00 0.00 0 +ATOM 7 O 1 1 -5.232 -6.387 -1.215 0.00 0.00 0 +ATOM 8 H 1 1 -6.134 -5.963 -1.505 0.00 0.00 0 +ATOM 9 H 1 1 -5.325 -6.437 -0.199 0.00 0.00 0 +ATOM 10 O 1 1 -3.160 -5.062 -1.964 0.00 0.00 0 +ATOM 11 H 1 1 -3.921 -5.499 -1.557 0.00 0.00 0 +ATOM 12 H 1 1 -3.343 -4.191 -1.609 0.00 0.00 0 +ATOM 13 O 1 1 -3.688 -2.470 -5.321 0.00 0.00 0 +ATOM 14 H 1 1 -2.858 -1.923 -5.119 0.00 0.00 0 +ATOM 15 H 1 1 -3.496 -2.545 -6.321 0.00 0.00 0 +ATOM 16 O 1 1 -5.866 -0.968 -4.640 0.00 0.00 0 +ATOM 17 H 1 1 -5.080 -1.466 -4.989 0.00 0.00 0 +ATOM 18 H 1 1 -5.705 -0.956 -3.687 0.00 0.00 0 +ATOM 19 O 1 1 -3.621 -2.439 -1.430 0.00 0.00 0 +ATOM 20 H 1 1 -2.751 -2.067 -1.648 0.00 0.00 0 +ATOM 21 H 1 1 -3.627 -2.196 -0.498 0.00 0.00 0 +ATOM 22 O 1 1 -5.849 -1.054 -1.968 0.00 0.00 0 +ATOM 23 H 1 1 -5.021 -1.643 -1.861 0.00 0.00 0 +ATOM 24 H 1 1 -6.384 -1.751 -1.526 0.00 0.00 0 +ATOM 25 O 1 1 -1.251 -6.542 -5.330 0.00 0.00 0 +ATOM 26 H 1 1 -2.013 -5.967 -5.148 0.00 0.00 0 +ATOM 27 H 1 1 -1.152 -6.485 -6.324 0.00 0.00 0 +ATOM 28 O 1 1 1.212 -5.238 -4.728 0.00 0.00 0 +ATOM 29 H 1 1 0.425 -5.702 -4.919 0.00 0.00 0 +ATOM 30 H 1 1 1.166 -5.306 -3.701 0.00 0.00 0 +ATOM 31 O 1 1 -0.931 -6.568 -1.554 0.00 0.00 0 +ATOM 32 H 1 1 -1.732 -6.099 -1.842 0.00 0.00 0 +ATOM 33 H 1 1 -1.077 -6.432 -0.580 0.00 0.00 0 +ATOM 34 O 1 1 1.412 -5.251 -2.082 0.00 0.00 0 +ATOM 35 H 1 1 0.669 -5.861 -1.852 0.00 0.00 0 +ATOM 36 H 1 1 2.171 -5.785 -1.726 0.00 0.00 0 +ATOM 37 O 1 1 1.077 -2.594 -5.042 0.00 0.00 0 +ATOM 38 H 1 1 1.085 -3.561 -4.877 0.00 0.00 0 +ATOM 39 H 1 1 0.874 -2.652 -5.982 0.00 0.00 0 +ATOM 40 O 1 1 -1.417 -1.229 -4.455 0.00 0.00 0 +ATOM 41 H 1 1 -0.614 -1.646 -4.765 0.00 0.00 0 +ATOM 42 H 1 1 -1.193 -1.308 -3.445 0.00 0.00 0 +ATOM 43 O 1 1 1.419 -2.780 -1.292 0.00 0.00 0 +ATOM 44 H 1 1 1.436 -3.690 -1.652 0.00 0.00 0 +ATOM 45 H 1 1 2.181 -2.314 -1.726 0.00 0.00 0 +ATOM 46 O 1 1 -1.100 -1.532 -1.922 0.00 0.00 0 +ATOM 47 H 1 1 -0.207 -1.804 -1.607 0.00 0.00 0 +ATOM 48 H 1 1 -1.040 -0.584 -1.638 0.00 0.00 0 +ATOM 49 O 1 1 3.689 -6.146 -5.522 0.00 0.00 0 +ATOM 50 H 1 1 2.833 -5.808 -5.261 0.00 0.00 0 +ATOM 51 H 1 1 3.508 -6.180 -6.514 0.00 0.00 0 +ATOM 52 O 1 1 6.097 -5.259 -4.634 0.00 0.00 0 +ATOM 53 H 1 1 5.276 -5.675 -5.080 0.00 0.00 0 +ATOM 54 H 1 1 6.055 -4.322 -4.840 0.00 0.00 0 +ATOM 55 O 1 1 3.390 -6.768 -1.243 0.00 0.00 0 +ATOM 56 H 1 1 3.574 -7.649 -1.485 0.00 0.00 0 +ATOM 57 H 1 1 3.372 -6.828 -0.203 0.00 0.00 0 +ATOM 58 O 1 1 6.104 -5.523 -2.007 0.00 0.00 0 +ATOM 59 H 1 1 6.169 -5.584 -3.003 0.00 0.00 0 +ATOM 60 H 1 1 5.146 -5.733 -1.906 0.00 0.00 0 +ATOM 61 O 1 1 5.676 -2.282 -5.730 0.00 0.00 0 +ATOM 62 H 1 1 6.439 -1.734 -5.402 0.00 0.00 0 +ATOM 63 H 1 1 5.005 -1.998 -5.186 0.00 0.00 0 +ATOM 64 O 1 1 3.344 -1.136 -4.601 0.00 0.00 0 +ATOM 65 H 1 1 2.559 -1.770 -4.738 0.00 0.00 0 +ATOM 66 H 1 1 3.275 -1.215 -3.660 0.00 0.00 0 +ATOM 67 O 1 1 6.187 -2.928 -1.117 0.00 0.00 0 +ATOM 68 H 1 1 6.117 -3.834 -1.318 0.00 0.00 0 +ATOM 69 H 1 1 5.847 -3.001 -0.191 0.00 0.00 0 +ATOM 70 O 1 1 3.522 -1.430 -2.090 0.00 0.00 0 +ATOM 71 H 1 1 4.396 -1.604 -1.750 0.00 0.00 0 +ATOM 72 H 1 1 3.369 -0.573 -1.679 0.00 0.00 0 +ATOM 73 O 1 1 -5.893 1.550 -5.343 0.00 0.00 0 +ATOM 74 H 1 1 -5.839 0.595 -5.161 0.00 0.00 0 +ATOM 75 H 1 1 -5.659 1.437 -6.354 0.00 0.00 0 +ATOM 76 O 1 1 -3.426 2.909 -4.396 0.00 0.00 0 +ATOM 77 H 1 1 -4.300 2.551 -4.654 0.00 0.00 0 +ATOM 78 H 1 1 -2.783 2.269 -4.760 0.00 0.00 0 +ATOM 79 O 1 1 -5.872 1.497 -1.153 0.00 0.00 0 +ATOM 80 H 1 1 -5.850 0.633 -1.576 0.00 0.00 0 +ATOM 81 H 1 1 -6.631 1.791 -1.610 0.00 0.00 0 +ATOM 82 O 1 1 -3.148 3.023 -1.788 0.00 0.00 0 +ATOM 83 H 1 1 -3.122 2.967 -2.782 0.00 0.00 0 +ATOM 84 H 1 1 -3.976 2.504 -1.741 0.00 0.00 0 +ATOM 85 O 1 1 -3.162 5.333 -5.079 0.00 0.00 0 +ATOM 86 H 1 1 -3.222 4.433 -4.602 0.00 0.00 0 +ATOM 87 H 1 1 -4.047 5.636 -4.858 0.00 0.00 0 +ATOM 88 O 1 1 -5.518 6.322 -4.711 0.00 0.00 0 +ATOM 89 H 1 1 -5.491 7.171 -5.173 0.00 0.00 0 +ATOM 90 H 1 1 -5.529 6.554 -3.793 0.00 0.00 0 +ATOM 91 O 1 1 -3.070 5.421 -0.887 0.00 0.00 0 +ATOM 92 H 1 1 -3.132 4.479 -1.282 0.00 0.00 0 +ATOM 93 H 1 1 -2.223 5.738 -1.306 0.00 0.00 0 +ATOM 94 O 1 1 -5.456 6.667 -1.998 0.00 0.00 0 +ATOM 95 H 1 1 -5.398 7.598 -1.664 0.00 0.00 0 +ATOM 96 H 1 1 -4.602 6.291 -1.707 0.00 0.00 0 +ATOM 97 O 1 1 -1.529 1.305 -5.316 0.00 0.00 0 +ATOM 98 H 1 1 -1.387 0.355 -5.072 0.00 0.00 0 +ATOM 99 H 1 1 -1.535 1.276 -6.280 0.00 0.00 0 +ATOM 100 O 1 1 0.953 2.532 -4.875 0.00 0.00 0 +ATOM 101 H 1 1 0.044 2.272 -5.048 0.00 0.00 0 +ATOM 102 H 1 1 0.938 3.523 -5.166 0.00 0.00 0 +ATOM 103 O 1 1 -1.096 1.183 -1.398 0.00 0.00 0 +ATOM 104 H 1 1 -1.686 1.980 -1.578 0.00 0.00 0 +ATOM 105 H 1 1 -0.259 1.544 -1.640 0.00 0.00 0 +ATOM 106 O 1 1 1.388 2.296 -2.205 0.00 0.00 0 +ATOM 107 H 1 1 1.153 2.387 -3.147 0.00 0.00 0 +ATOM 108 H 1 1 1.262 3.248 -1.967 0.00 0.00 0 +ATOM 109 O 1 1 1.214 5.203 -5.403 0.00 0.00 0 +ATOM 110 H 1 1 0.486 5.753 -5.165 0.00 0.00 0 +ATOM 111 H 1 1 1.991 5.766 -5.060 0.00 0.00 0 +ATOM 112 O 1 1 -0.954 6.607 -4.526 0.00 0.00 0 +ATOM 113 H 1 1 -1.152 7.597 -4.839 0.00 0.00 0 +ATOM 114 H 1 1 -1.837 6.174 -4.746 0.00 0.00 0 +ATOM 115 O 1 1 1.428 4.929 -1.430 0.00 0.00 0 +ATOM 116 H 1 1 0.598 5.494 -1.609 0.00 0.00 0 +ATOM 117 H 1 1 1.401 4.925 -0.472 0.00 0.00 0 +ATOM 118 O 1 1 -0.533 6.439 -2.061 0.00 0.00 0 +ATOM 119 H 1 1 -0.628 7.363 -1.884 0.00 0.00 0 +ATOM 120 H 1 1 -0.579 6.498 -3.013 0.00 0.00 0 +ATOM 121 O 1 1 3.571 1.329 -5.286 0.00 0.00 0 +ATOM 122 H 1 1 3.395 0.330 -5.128 0.00 0.00 0 +ATOM 123 H 1 1 2.714 1.647 -4.945 0.00 0.00 0 +ATOM 124 O 1 1 5.626 3.004 -4.694 0.00 0.00 0 +ATOM 125 H 1 1 6.427 2.433 -4.899 0.00 0.00 0 +ATOM 126 H 1 1 4.919 2.359 -4.883 0.00 0.00 0 +ATOM 127 O 1 1 3.439 1.006 -1.024 0.00 0.00 0 +ATOM 128 H 1 1 2.722 1.572 -1.402 0.00 0.00 0 +ATOM 129 H 1 1 4.159 1.484 -1.480 0.00 0.00 0 +ATOM 130 O 1 1 5.474 2.430 -2.127 0.00 0.00 0 +ATOM 131 H 1 1 5.563 2.616 -3.041 0.00 0.00 0 +ATOM 132 H 1 1 5.574 3.381 -1.895 0.00 0.00 0 +ATOM 133 O 1 1 5.661 5.429 -5.378 0.00 0.00 0 +ATOM 134 H 1 1 6.551 5.591 -5.094 0.00 0.00 0 +ATOM 135 H 1 1 5.547 4.487 -5.018 0.00 0.00 0 +ATOM 136 O 1 1 3.481 6.803 -4.548 0.00 0.00 0 +ATOM 137 H 1 1 3.753 7.717 -4.827 0.00 0.00 0 +ATOM 138 H 1 1 4.345 6.316 -4.826 0.00 0.00 0 +ATOM 139 O 1 1 5.815 5.026 -1.643 0.00 0.00 0 +ATOM 140 H 1 1 6.536 5.500 -2.109 0.00 0.00 0 +ATOM 141 H 1 1 5.000 5.626 -1.806 0.00 0.00 0 +ATOM 142 O 1 1 3.553 6.381 -2.094 0.00 0.00 0 +ATOM 143 H 1 1 2.700 5.849 -1.889 0.00 0.00 0 +ATOM 144 H 1 1 3.368 6.510 -3.088 0.00 0.00 0 +ATOM 145 O 1 1 -5.676 -6.772 1.283 0.00 0.00 0 +ATOM 146 H 1 1 -6.480 -6.366 1.684 0.00 0.00 0 +ATOM 147 H 1 1 -5.776 -7.746 1.429 0.00 0.00 0 +ATOM 148 O 1 1 -3.455 -5.050 1.586 0.00 0.00 0 +ATOM 149 H 1 1 -4.101 -5.750 1.346 0.00 0.00 0 +ATOM 150 H 1 1 -2.618 -5.491 1.420 0.00 0.00 0 +ATOM 151 O 1 1 -5.273 -6.460 5.184 0.00 0.00 0 +ATOM 152 H 1 1 -5.415 -6.588 6.193 0.00 0.00 0 +ATOM 153 H 1 1 -6.154 -6.084 4.955 0.00 0.00 0 +ATOM 154 O 1 1 -3.188 -4.981 4.316 0.00 0.00 0 +ATOM 155 H 1 1 -3.361 -5.083 3.369 0.00 0.00 0 +ATOM 156 H 1 1 -3.942 -5.405 4.714 0.00 0.00 0 +ATOM 157 O 1 1 -3.543 -2.222 1.212 0.00 0.00 0 +ATOM 158 H 1 1 -3.616 -3.161 1.462 0.00 0.00 0 +ATOM 159 H 1 1 -2.700 -1.993 1.790 0.00 0.00 0 +ATOM 160 O 1 1 -6.011 -1.506 1.891 0.00 0.00 0 +ATOM 161 H 1 1 -5.127 -1.719 1.607 0.00 0.00 0 +ATOM 162 H 1 1 -5.981 -0.645 1.502 0.00 0.00 0 +ATOM 163 O 1 1 -3.428 -2.335 5.332 0.00 0.00 0 +ATOM 164 H 1 1 -3.328 -3.241 4.890 0.00 0.00 0 +ATOM 165 H 1 1 -2.582 -1.965 4.972 0.00 0.00 0 +ATOM 166 O 1 1 -5.926 -1.384 4.724 0.00 0.00 0 +ATOM 167 H 1 1 -5.982 -1.480 3.776 0.00 0.00 0 +ATOM 168 H 1 1 -4.968 -1.712 4.929 0.00 0.00 0 +ATOM 169 O 1 1 -1.138 -6.486 1.115 0.00 0.00 0 +ATOM 170 H 1 1 -0.310 -6.066 1.399 0.00 0.00 0 +ATOM 171 H 1 1 -1.031 -7.419 1.425 0.00 0.00 0 +ATOM 172 O 1 1 1.268 -5.298 1.760 0.00 0.00 0 +ATOM 173 H 1 1 1.216 -5.393 2.746 0.00 0.00 0 +ATOM 174 H 1 1 1.957 -6.037 1.521 0.00 0.00 0 +ATOM 175 O 1 1 -1.079 -6.292 5.294 0.00 0.00 0 +ATOM 176 H 1 1 -1.840 -5.798 4.942 0.00 0.00 0 +ATOM 177 H 1 1 -1.432 -7.175 4.986 0.00 0.00 0 +ATOM 178 O 1 1 1.086 -5.262 4.416 0.00 0.00 0 +ATOM 179 H 1 1 0.266 -5.739 4.741 0.00 0.00 0 +ATOM 180 H 1 1 1.010 -4.322 4.746 0.00 0.00 0 +ATOM 181 O 1 1 0.865 -2.662 1.267 0.00 0.00 0 +ATOM 182 H 1 1 0.948 -2.633 0.232 0.00 0.00 0 +ATOM 183 H 1 1 1.110 -3.590 1.365 0.00 0.00 0 +ATOM 184 O 1 1 -1.341 -1.442 2.192 0.00 0.00 0 +ATOM 185 H 1 1 -0.471 -1.750 1.976 0.00 0.00 0 +ATOM 186 H 1 1 -1.276 -0.588 1.710 0.00 0.00 0 +ATOM 187 O 1 1 0.989 -2.809 5.557 0.00 0.00 0 +ATOM 188 H 1 1 0.227 -2.313 5.197 0.00 0.00 0 +ATOM 189 H 1 1 1.690 -2.185 5.228 0.00 0.00 0 +ATOM 190 O 1 1 -1.179 -1.432 4.725 0.00 0.00 0 +ATOM 191 H 1 1 -0.997 -1.327 3.765 0.00 0.00 0 +ATOM 192 H 1 1 -1.316 -0.455 4.908 0.00 0.00 0 +ATOM 193 O 1 1 3.376 -6.950 1.348 0.00 0.00 0 +ATOM 194 H 1 1 4.187 -6.568 1.864 0.00 0.00 0 +ATOM 195 H 1 1 3.375 -7.905 1.630 0.00 0.00 0 +ATOM 196 O 1 1 5.615 -5.610 2.130 0.00 0.00 0 +ATOM 197 H 1 1 5.763 -5.388 3.043 0.00 0.00 0 +ATOM 198 H 1 1 5.401 -4.688 1.886 0.00 0.00 0 +ATOM 199 O 1 1 3.419 -6.310 5.169 0.00 0.00 0 +ATOM 200 H 1 1 2.508 -5.892 4.942 0.00 0.00 0 +ATOM 201 H 1 1 3.324 -7.306 4.952 0.00 0.00 0 +ATOM 202 O 1 1 5.766 -5.298 4.862 0.00 0.00 0 +ATOM 203 H 1 1 4.787 -5.606 4.926 0.00 0.00 0 +ATOM 204 H 1 1 5.629 -4.351 5.039 0.00 0.00 0 +ATOM 205 O 1 1 5.147 -2.995 1.381 0.00 0.00 0 +ATOM 206 H 1 1 5.807 -2.260 1.595 0.00 0.00 0 +ATOM 207 H 1 1 4.346 -2.368 1.478 0.00 0.00 0 +ATOM 208 O 1 1 3.106 -1.429 1.955 0.00 0.00 0 +ATOM 209 H 1 1 2.257 -1.866 1.740 0.00 0.00 0 +ATOM 210 H 1 1 2.960 -1.435 2.947 0.00 0.00 0 +ATOM 211 O 1 1 5.268 -2.532 5.128 0.00 0.00 0 +ATOM 212 H 1 1 5.315 -2.510 6.136 0.00 0.00 0 +ATOM 213 H 1 1 6.096 -2.013 4.991 0.00 0.00 0 +ATOM 214 O 1 1 2.937 -1.141 4.643 0.00 0.00 0 +ATOM 215 H 1 1 3.746 -1.607 4.879 0.00 0.00 0 +ATOM 216 H 1 1 3.170 -0.226 4.873 0.00 0.00 0 +ATOM 217 O 1 1 -5.586 1.060 1.476 0.00 0.00 0 +ATOM 218 H 1 1 -5.615 1.223 0.470 0.00 0.00 0 +ATOM 219 H 1 1 -6.381 1.614 1.797 0.00 0.00 0 +ATOM 220 O 1 1 -3.393 2.404 2.217 0.00 0.00 0 +ATOM 221 H 1 1 -4.175 1.876 1.902 0.00 0.00 0 +ATOM 222 H 1 1 -2.672 1.746 2.014 0.00 0.00 0 +ATOM 223 O 1 1 -5.640 1.163 5.360 0.00 0.00 0 +ATOM 224 H 1 1 -5.753 0.187 5.097 0.00 0.00 0 +ATOM 225 H 1 1 -6.468 1.576 5.068 0.00 0.00 0 +ATOM 226 O 1 1 -3.608 2.983 4.872 0.00 0.00 0 +ATOM 227 H 1 1 -3.623 2.895 3.886 0.00 0.00 0 +ATOM 228 H 1 1 -4.292 2.336 5.055 0.00 0.00 0 +ATOM 229 O 1 1 -3.356 5.211 1.839 0.00 0.00 0 +ATOM 230 H 1 1 -3.427 5.228 0.893 0.00 0.00 0 +ATOM 231 H 1 1 -3.410 4.249 2.088 0.00 0.00 0 +ATOM 232 O 1 1 -5.942 6.209 2.114 0.00 0.00 0 +ATOM 233 H 1 1 -5.080 5.742 2.018 0.00 0.00 0 +ATOM 234 H 1 1 -5.905 6.401 3.087 0.00 0.00 0 +ATOM 235 O 1 1 -3.190 5.465 5.610 0.00 0.00 0 +ATOM 236 H 1 1 -3.021 5.454 6.607 0.00 0.00 0 +ATOM 237 H 1 1 -3.288 4.472 5.475 0.00 0.00 0 +ATOM 238 O 1 1 -5.466 6.655 4.746 0.00 0.00 0 +ATOM 239 H 1 1 -5.216 7.615 4.921 0.00 0.00 0 +ATOM 240 H 1 1 -4.700 6.232 5.121 0.00 0.00 0 +ATOM 241 O 1 1 -1.335 0.965 1.291 0.00 0.00 0 +ATOM 242 H 1 1 -1.290 1.094 0.308 0.00 0.00 0 +ATOM 243 H 1 1 -0.452 1.477 1.529 0.00 0.00 0 +ATOM 244 O 1 1 0.929 2.322 1.880 0.00 0.00 0 +ATOM 245 H 1 1 0.901 2.338 2.836 0.00 0.00 0 +ATOM 246 H 1 1 1.917 2.062 1.727 0.00 0.00 0 +ATOM 247 O 1 1 -1.267 1.353 5.314 0.00 0.00 0 +ATOM 248 H 1 1 -1.958 1.962 5.019 0.00 0.00 0 +ATOM 249 H 1 1 -0.378 1.846 5.053 0.00 0.00 0 +ATOM 250 O 1 1 0.891 2.411 4.568 0.00 0.00 0 +ATOM 251 H 1 1 0.886 3.391 4.821 0.00 0.00 0 +ATOM 252 H 1 1 1.793 2.177 4.952 0.00 0.00 0 +ATOM 253 O 1 1 1.170 5.004 1.264 0.00 0.00 0 +ATOM 254 H 1 1 0.791 4.133 1.488 0.00 0.00 0 +ATOM 255 H 1 1 0.451 5.634 1.495 0.00 0.00 0 +ATOM 256 O 1 1 -1.183 6.651 2.105 0.00 0.00 0 +ATOM 257 H 1 1 -1.983 6.021 2.007 0.00 0.00 0 +ATOM 258 H 1 1 -1.156 6.670 3.064 0.00 0.00 0 +ATOM 259 O 1 1 1.081 5.101 5.198 0.00 0.00 0 +ATOM 260 H 1 1 1.271 5.019 6.163 0.00 0.00 0 +ATOM 261 H 1 1 1.916 5.632 5.050 0.00 0.00 0 +ATOM 262 O 1 1 -1.222 6.800 4.757 0.00 0.00 0 +ATOM 263 H 1 1 -1.958 6.170 5.007 0.00 0.00 0 +ATOM 264 H 1 1 -0.366 6.309 5.063 0.00 0.00 0 +ATOM 265 O 1 1 3.582 1.175 1.481 0.00 0.00 0 +ATOM 266 H 1 1 3.585 0.976 0.489 0.00 0.00 0 +ATOM 267 H 1 1 3.465 0.261 1.778 0.00 0.00 0 +ATOM 268 O 1 1 5.771 2.487 1.923 0.00 0.00 0 +ATOM 269 H 1 1 4.887 2.106 1.653 0.00 0.00 0 +ATOM 270 H 1 1 5.788 3.382 1.489 0.00 0.00 0 +ATOM 271 O 1 1 3.230 1.929 5.380 0.00 0.00 0 +ATOM 272 H 1 1 3.520 1.815 6.349 0.00 0.00 0 +ATOM 273 H 1 1 4.111 2.244 5.081 0.00 0.00 0 +ATOM 274 O 1 1 5.688 2.698 4.709 0.00 0.00 0 +ATOM 275 H 1 1 5.707 2.652 3.728 0.00 0.00 0 +ATOM 276 H 1 1 5.636 3.657 4.935 0.00 0.00 0 +ATOM 277 O 1 1 5.620 4.849 0.970 0.00 0.00 0 +ATOM 278 H 1 1 5.786 4.894 0.047 0.00 0.00 0 +ATOM 279 H 1 1 6.382 5.390 1.285 0.00 0.00 0 +ATOM 280 O 1 1 3.559 6.089 1.972 0.00 0.00 0 +ATOM 281 H 1 1 2.808 5.652 1.559 0.00 0.00 0 +ATOM 282 H 1 1 4.361 5.565 1.690 0.00 0.00 0 +ATOM 283 O 1 1 5.446 5.646 5.293 0.00 0.00 0 +ATOM 284 H 1 1 5.399 5.568 6.299 0.00 0.00 0 +ATOM 285 H 1 1 6.303 6.115 5.215 0.00 0.00 0 +ATOM 286 O 1 1 3.119 6.657 4.657 0.00 0.00 0 +ATOM 287 H 1 1 3.011 6.583 3.660 0.00 0.00 0 +ATOM 288 H 1 1 4.028 6.220 4.714 0.00 0.00 0 +END +TITLE Step: 830 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.284 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.458 -6.777 -5.494 0.00 0.00 0 +ATOM 2 H 1 1 -4.766 -6.110 -5.292 0.00 0.00 0 +ATOM 3 H 1 1 -6.181 -6.106 -5.230 0.00 0.00 0 +ATOM 4 O 1 1 -3.594 -4.967 -4.691 0.00 0.00 0 +ATOM 5 H 1 1 -3.597 -4.870 -3.719 0.00 0.00 0 +ATOM 6 H 1 1 -3.601 -4.047 -5.000 0.00 0.00 0 +ATOM 7 O 1 1 -5.234 -6.394 -1.206 0.00 0.00 0 +ATOM 8 H 1 1 -6.132 -6.019 -1.469 0.00 0.00 0 +ATOM 9 H 1 1 -5.326 -6.451 -0.171 0.00 0.00 0 +ATOM 10 O 1 1 -3.155 -5.075 -1.965 0.00 0.00 0 +ATOM 11 H 1 1 -3.938 -5.559 -1.499 0.00 0.00 0 +ATOM 12 H 1 1 -3.297 -4.169 -1.648 0.00 0.00 0 +ATOM 13 O 1 1 -3.681 -2.468 -5.310 0.00 0.00 0 +ATOM 14 H 1 1 -2.909 -1.957 -5.082 0.00 0.00 0 +ATOM 15 H 1 1 -3.564 -2.552 -6.300 0.00 0.00 0 +ATOM 16 O 1 1 -5.864 -0.966 -4.636 0.00 0.00 0 +ATOM 17 H 1 1 -5.094 -1.448 -4.917 0.00 0.00 0 +ATOM 18 H 1 1 -5.694 -0.994 -3.664 0.00 0.00 0 +ATOM 19 O 1 1 -3.618 -2.432 -1.433 0.00 0.00 0 +ATOM 20 H 1 1 -2.782 -2.043 -1.709 0.00 0.00 0 +ATOM 21 H 1 1 -3.662 -2.222 -0.459 0.00 0.00 0 +ATOM 22 O 1 1 -5.847 -1.062 -1.966 0.00 0.00 0 +ATOM 23 H 1 1 -5.044 -1.690 -1.830 0.00 0.00 0 +ATOM 24 H 1 1 -6.411 -1.796 -1.571 0.00 0.00 0 +ATOM 25 O 1 1 -1.241 -6.540 -5.307 0.00 0.00 0 +ATOM 26 H 1 1 -2.010 -6.003 -5.122 0.00 0.00 0 +ATOM 27 H 1 1 -1.092 -6.414 -6.295 0.00 0.00 0 +ATOM 28 O 1 1 1.223 -5.222 -4.733 0.00 0.00 0 +ATOM 29 H 1 1 0.417 -5.729 -4.942 0.00 0.00 0 +ATOM 30 H 1 1 1.217 -5.266 -3.784 0.00 0.00 0 +ATOM 31 O 1 1 -0.915 -6.554 -1.578 0.00 0.00 0 +ATOM 32 H 1 1 -1.763 -6.070 -1.817 0.00 0.00 0 +ATOM 33 H 1 1 -1.058 -6.446 -0.555 0.00 0.00 0 +ATOM 34 O 1 1 1.411 -5.260 -2.083 0.00 0.00 0 +ATOM 35 H 1 1 0.683 -5.879 -1.867 0.00 0.00 0 +ATOM 36 H 1 1 2.168 -5.713 -1.694 0.00 0.00 0 +ATOM 37 O 1 1 1.073 -2.598 -5.014 0.00 0.00 0 +ATOM 38 H 1 1 1.117 -3.547 -4.907 0.00 0.00 0 +ATOM 39 H 1 1 0.893 -2.648 -5.976 0.00 0.00 0 +ATOM 40 O 1 1 -1.420 -1.248 -4.444 0.00 0.00 0 +ATOM 41 H 1 1 -0.565 -1.651 -4.770 0.00 0.00 0 +ATOM 42 H 1 1 -1.232 -1.284 -3.494 0.00 0.00 0 +ATOM 43 O 1 1 1.415 -2.767 -1.294 0.00 0.00 0 +ATOM 44 H 1 1 1.436 -3.768 -1.611 0.00 0.00 0 +ATOM 45 H 1 1 2.222 -2.317 -1.696 0.00 0.00 0 +ATOM 46 O 1 1 -1.107 -1.532 -1.924 0.00 0.00 0 +ATOM 47 H 1 1 -0.231 -1.781 -1.630 0.00 0.00 0 +ATOM 48 H 1 1 -1.057 -0.577 -1.622 0.00 0.00 0 +ATOM 49 O 1 1 3.707 -6.134 -5.510 0.00 0.00 0 +ATOM 50 H 1 1 2.792 -5.805 -5.250 0.00 0.00 0 +ATOM 51 H 1 1 3.523 -6.164 -6.544 0.00 0.00 0 +ATOM 52 O 1 1 6.095 -5.247 -4.628 0.00 0.00 0 +ATOM 53 H 1 1 5.253 -5.632 -5.021 0.00 0.00 0 +ATOM 54 H 1 1 6.045 -4.344 -4.868 0.00 0.00 0 +ATOM 55 O 1 1 3.403 -6.777 -1.239 0.00 0.00 0 +ATOM 56 H 1 1 3.562 -7.700 -1.506 0.00 0.00 0 +ATOM 57 H 1 1 3.372 -6.866 -0.254 0.00 0.00 0 +ATOM 58 O 1 1 6.107 -5.521 -2.017 0.00 0.00 0 +ATOM 59 H 1 1 6.123 -5.487 -2.987 0.00 0.00 0 +ATOM 60 H 1 1 5.214 -5.734 -1.874 0.00 0.00 0 +ATOM 61 O 1 1 5.682 -2.289 -5.725 0.00 0.00 0 +ATOM 62 H 1 1 6.408 -1.753 -5.377 0.00 0.00 0 +ATOM 63 H 1 1 5.024 -1.976 -5.116 0.00 0.00 0 +ATOM 64 O 1 1 3.334 -1.133 -4.603 0.00 0.00 0 +ATOM 65 H 1 1 2.617 -1.787 -4.734 0.00 0.00 0 +ATOM 66 H 1 1 3.370 -1.216 -3.604 0.00 0.00 0 +ATOM 67 O 1 1 6.185 -2.937 -1.114 0.00 0.00 0 +ATOM 68 H 1 1 6.101 -3.885 -1.363 0.00 0.00 0 +ATOM 69 H 1 1 5.797 -3.014 -0.290 0.00 0.00 0 +ATOM 70 O 1 1 3.503 -1.413 -2.089 0.00 0.00 0 +ATOM 71 H 1 1 4.434 -1.600 -1.715 0.00 0.00 0 +ATOM 72 H 1 1 3.345 -0.518 -1.649 0.00 0.00 0 +ATOM 73 O 1 1 -5.899 1.551 -5.334 0.00 0.00 0 +ATOM 74 H 1 1 -5.823 0.568 -5.089 0.00 0.00 0 +ATOM 75 H 1 1 -5.643 1.450 -6.305 0.00 0.00 0 +ATOM 76 O 1 1 -3.433 2.915 -4.387 0.00 0.00 0 +ATOM 77 H 1 1 -4.264 2.598 -4.728 0.00 0.00 0 +ATOM 78 H 1 1 -2.762 2.230 -4.757 0.00 0.00 0 +ATOM 79 O 1 1 -5.845 1.491 -1.145 0.00 0.00 0 +ATOM 80 H 1 1 -5.866 0.620 -1.632 0.00 0.00 0 +ATOM 81 H 1 1 -6.671 1.814 -1.628 0.00 0.00 0 +ATOM 82 O 1 1 -3.155 3.015 -1.791 0.00 0.00 0 +ATOM 83 H 1 1 -3.209 3.009 -2.783 0.00 0.00 0 +ATOM 84 H 1 1 -3.942 2.471 -1.788 0.00 0.00 0 +ATOM 85 O 1 1 -3.157 5.347 -5.066 0.00 0.00 0 +ATOM 86 H 1 1 -3.219 4.439 -4.658 0.00 0.00 0 +ATOM 87 H 1 1 -4.067 5.616 -4.835 0.00 0.00 0 +ATOM 88 O 1 1 -5.496 6.326 -4.698 0.00 0.00 0 +ATOM 89 H 1 1 -5.540 7.228 -5.149 0.00 0.00 0 +ATOM 90 H 1 1 -5.519 6.555 -3.742 0.00 0.00 0 +ATOM 91 O 1 1 -3.079 5.423 -0.892 0.00 0.00 0 +ATOM 92 H 1 1 -3.144 4.490 -1.302 0.00 0.00 0 +ATOM 93 H 1 1 -2.225 5.718 -1.281 0.00 0.00 0 +ATOM 94 O 1 1 -5.466 6.660 -1.987 0.00 0.00 0 +ATOM 95 H 1 1 -5.344 7.580 -1.630 0.00 0.00 0 +ATOM 96 H 1 1 -4.637 6.271 -1.669 0.00 0.00 0 +ATOM 97 O 1 1 -1.524 1.297 -5.315 0.00 0.00 0 +ATOM 98 H 1 1 -1.362 0.345 -5.049 0.00 0.00 0 +ATOM 99 H 1 1 -1.508 1.234 -6.313 0.00 0.00 0 +ATOM 100 O 1 1 0.972 2.540 -4.860 0.00 0.00 0 +ATOM 101 H 1 1 0.016 2.249 -5.036 0.00 0.00 0 +ATOM 102 H 1 1 0.995 3.534 -5.114 0.00 0.00 0 +ATOM 103 O 1 1 -1.105 1.180 -1.386 0.00 0.00 0 +ATOM 104 H 1 1 -1.700 1.965 -1.570 0.00 0.00 0 +ATOM 105 H 1 1 -0.213 1.587 -1.643 0.00 0.00 0 +ATOM 106 O 1 1 1.384 2.302 -2.216 0.00 0.00 0 +ATOM 107 H 1 1 1.161 2.374 -3.236 0.00 0.00 0 +ATOM 108 H 1 1 1.322 3.243 -1.984 0.00 0.00 0 +ATOM 109 O 1 1 1.212 5.212 -5.400 0.00 0.00 0 +ATOM 110 H 1 1 0.443 5.796 -5.192 0.00 0.00 0 +ATOM 111 H 1 1 1.947 5.711 -5.070 0.00 0.00 0 +ATOM 112 O 1 1 -0.956 6.597 -4.528 0.00 0.00 0 +ATOM 113 H 1 1 -1.171 7.532 -4.763 0.00 0.00 0 +ATOM 114 H 1 1 -1.804 6.255 -4.807 0.00 0.00 0 +ATOM 115 O 1 1 1.422 4.939 -1.435 0.00 0.00 0 +ATOM 116 H 1 1 0.589 5.462 -1.591 0.00 0.00 0 +ATOM 117 H 1 1 1.436 4.971 -0.451 0.00 0.00 0 +ATOM 118 O 1 1 -0.528 6.440 -2.062 0.00 0.00 0 +ATOM 119 H 1 1 -0.626 7.436 -1.867 0.00 0.00 0 +ATOM 120 H 1 1 -0.578 6.476 -3.068 0.00 0.00 0 +ATOM 121 O 1 1 3.564 1.321 -5.275 0.00 0.00 0 +ATOM 122 H 1 1 3.419 0.319 -5.099 0.00 0.00 0 +ATOM 123 H 1 1 2.757 1.640 -4.896 0.00 0.00 0 +ATOM 124 O 1 1 5.624 3.006 -4.703 0.00 0.00 0 +ATOM 125 H 1 1 6.414 2.425 -4.886 0.00 0.00 0 +ATOM 126 H 1 1 4.913 2.353 -4.880 0.00 0.00 0 +ATOM 127 O 1 1 3.442 0.994 -1.027 0.00 0.00 0 +ATOM 128 H 1 1 2.716 1.542 -1.439 0.00 0.00 0 +ATOM 129 H 1 1 4.149 1.484 -1.523 0.00 0.00 0 +ATOM 130 O 1 1 5.481 2.434 -2.120 0.00 0.00 0 +ATOM 131 H 1 1 5.615 2.573 -3.076 0.00 0.00 0 +ATOM 132 H 1 1 5.579 3.432 -1.880 0.00 0.00 0 +ATOM 133 O 1 1 5.664 5.422 -5.371 0.00 0.00 0 +ATOM 134 H 1 1 6.558 5.654 -5.050 0.00 0.00 0 +ATOM 135 H 1 1 5.544 4.474 -5.083 0.00 0.00 0 +ATOM 136 O 1 1 3.482 6.808 -4.518 0.00 0.00 0 +ATOM 137 H 1 1 3.766 7.692 -4.807 0.00 0.00 0 +ATOM 138 H 1 1 4.283 6.388 -4.816 0.00 0.00 0 +ATOM 139 O 1 1 5.806 5.015 -1.660 0.00 0.00 0 +ATOM 140 H 1 1 6.581 5.498 -2.051 0.00 0.00 0 +ATOM 141 H 1 1 5.024 5.582 -1.811 0.00 0.00 0 +ATOM 142 O 1 1 3.549 6.391 -2.099 0.00 0.00 0 +ATOM 143 H 1 1 2.719 5.903 -1.841 0.00 0.00 0 +ATOM 144 H 1 1 3.372 6.499 -3.083 0.00 0.00 0 +ATOM 145 O 1 1 -5.676 -6.762 1.306 0.00 0.00 0 +ATOM 146 H 1 1 -6.533 -6.342 1.674 0.00 0.00 0 +ATOM 147 H 1 1 -5.850 -7.750 1.489 0.00 0.00 0 +ATOM 148 O 1 1 -3.462 -5.060 1.577 0.00 0.00 0 +ATOM 149 H 1 1 -4.110 -5.718 1.399 0.00 0.00 0 +ATOM 150 H 1 1 -2.597 -5.509 1.438 0.00 0.00 0 +ATOM 151 O 1 1 -5.267 -6.464 5.182 0.00 0.00 0 +ATOM 152 H 1 1 -5.409 -6.615 6.135 0.00 0.00 0 +ATOM 153 H 1 1 -6.172 -6.097 4.904 0.00 0.00 0 +ATOM 154 O 1 1 -3.187 -4.994 4.316 0.00 0.00 0 +ATOM 155 H 1 1 -3.407 -5.053 3.382 0.00 0.00 0 +ATOM 156 H 1 1 -4.018 -5.370 4.739 0.00 0.00 0 +ATOM 157 O 1 1 -3.535 -2.229 1.221 0.00 0.00 0 +ATOM 158 H 1 1 -3.635 -3.173 1.446 0.00 0.00 0 +ATOM 159 H 1 1 -2.786 -1.974 1.794 0.00 0.00 0 +ATOM 160 O 1 1 -6.021 -1.516 1.902 0.00 0.00 0 +ATOM 161 H 1 1 -5.151 -1.714 1.610 0.00 0.00 0 +ATOM 162 H 1 1 -5.966 -0.589 1.527 0.00 0.00 0 +ATOM 163 O 1 1 -3.438 -2.340 5.312 0.00 0.00 0 +ATOM 164 H 1 1 -3.292 -3.230 4.851 0.00 0.00 0 +ATOM 165 H 1 1 -2.573 -1.942 5.001 0.00 0.00 0 +ATOM 166 O 1 1 -5.921 -1.371 4.723 0.00 0.00 0 +ATOM 167 H 1 1 -5.969 -1.449 3.742 0.00 0.00 0 +ATOM 168 H 1 1 -5.018 -1.699 4.953 0.00 0.00 0 +ATOM 169 O 1 1 -1.124 -6.478 1.092 0.00 0.00 0 +ATOM 170 H 1 1 -0.294 -6.022 1.385 0.00 0.00 0 +ATOM 171 H 1 1 -1.041 -7.361 1.447 0.00 0.00 0 +ATOM 172 O 1 1 1.273 -5.303 1.754 0.00 0.00 0 +ATOM 173 H 1 1 1.193 -5.433 2.727 0.00 0.00 0 +ATOM 174 H 1 1 1.971 -5.950 1.597 0.00 0.00 0 +ATOM 175 O 1 1 -1.074 -6.291 5.285 0.00 0.00 0 +ATOM 176 H 1 1 -1.841 -5.785 4.924 0.00 0.00 0 +ATOM 177 H 1 1 -1.411 -7.252 5.041 0.00 0.00 0 +ATOM 178 O 1 1 1.089 -5.274 4.397 0.00 0.00 0 +ATOM 179 H 1 1 0.255 -5.693 4.732 0.00 0.00 0 +ATOM 180 H 1 1 0.979 -4.364 4.720 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.676 1.258 0.00 0.00 0 +ATOM 182 H 1 1 0.907 -2.617 0.257 0.00 0.00 0 +ATOM 183 H 1 1 1.120 -3.583 1.449 0.00 0.00 0 +ATOM 184 O 1 1 -1.333 -1.441 2.179 0.00 0.00 0 +ATOM 185 H 1 1 -0.461 -1.788 1.934 0.00 0.00 0 +ATOM 186 H 1 1 -1.279 -0.587 1.718 0.00 0.00 0 +ATOM 187 O 1 1 1.006 -2.804 5.550 0.00 0.00 0 +ATOM 188 H 1 1 0.202 -2.301 5.142 0.00 0.00 0 +ATOM 189 H 1 1 1.713 -2.145 5.216 0.00 0.00 0 +ATOM 190 O 1 1 -1.175 -1.426 4.728 0.00 0.00 0 +ATOM 191 H 1 1 -1.059 -1.304 3.712 0.00 0.00 0 +ATOM 192 H 1 1 -1.300 -0.477 4.904 0.00 0.00 0 +ATOM 193 O 1 1 3.375 -6.955 1.343 0.00 0.00 0 +ATOM 194 H 1 1 4.159 -6.604 1.824 0.00 0.00 0 +ATOM 195 H 1 1 3.389 -7.869 1.618 0.00 0.00 0 +ATOM 196 O 1 1 5.609 -5.604 2.120 0.00 0.00 0 +ATOM 197 H 1 1 5.791 -5.435 3.051 0.00 0.00 0 +ATOM 198 H 1 1 5.383 -4.657 1.868 0.00 0.00 0 +ATOM 199 O 1 1 3.408 -6.318 5.156 0.00 0.00 0 +ATOM 200 H 1 1 2.574 -5.870 4.965 0.00 0.00 0 +ATOM 201 H 1 1 3.319 -7.305 4.961 0.00 0.00 0 +ATOM 202 O 1 1 5.782 -5.296 4.859 0.00 0.00 0 +ATOM 203 H 1 1 4.865 -5.602 4.910 0.00 0.00 0 +ATOM 204 H 1 1 5.595 -4.308 5.036 0.00 0.00 0 +ATOM 205 O 1 1 5.147 -3.002 1.389 0.00 0.00 0 +ATOM 206 H 1 1 5.732 -2.263 1.583 0.00 0.00 0 +ATOM 207 H 1 1 4.398 -2.356 1.446 0.00 0.00 0 +ATOM 208 O 1 1 3.101 -1.431 1.959 0.00 0.00 0 +ATOM 209 H 1 1 2.271 -1.865 1.724 0.00 0.00 0 +ATOM 210 H 1 1 2.998 -1.468 2.937 0.00 0.00 0 +ATOM 211 O 1 1 5.272 -2.537 5.115 0.00 0.00 0 +ATOM 212 H 1 1 5.313 -2.449 6.158 0.00 0.00 0 +ATOM 213 H 1 1 6.159 -2.015 4.992 0.00 0.00 0 +ATOM 214 O 1 1 2.937 -1.143 4.635 0.00 0.00 0 +ATOM 215 H 1 1 3.774 -1.612 4.869 0.00 0.00 0 +ATOM 216 H 1 1 3.117 -0.227 4.849 0.00 0.00 0 +ATOM 217 O 1 1 -5.594 1.070 1.475 0.00 0.00 0 +ATOM 218 H 1 1 -5.606 1.181 0.537 0.00 0.00 0 +ATOM 219 H 1 1 -6.295 1.607 1.750 0.00 0.00 0 +ATOM 220 O 1 1 -3.400 2.396 2.211 0.00 0.00 0 +ATOM 221 H 1 1 -4.188 1.861 1.911 0.00 0.00 0 +ATOM 222 H 1 1 -2.675 1.755 1.984 0.00 0.00 0 +ATOM 223 O 1 1 -5.640 1.162 5.352 0.00 0.00 0 +ATOM 224 H 1 1 -5.719 0.229 5.049 0.00 0.00 0 +ATOM 225 H 1 1 -6.519 1.571 5.095 0.00 0.00 0 +ATOM 226 O 1 1 -3.607 2.982 4.882 0.00 0.00 0 +ATOM 227 H 1 1 -3.568 2.880 3.865 0.00 0.00 0 +ATOM 228 H 1 1 -4.396 2.316 5.073 0.00 0.00 0 +ATOM 229 O 1 1 -3.362 5.210 1.828 0.00 0.00 0 +ATOM 230 H 1 1 -3.369 5.220 0.836 0.00 0.00 0 +ATOM 231 H 1 1 -3.439 4.290 2.144 0.00 0.00 0 +ATOM 232 O 1 1 -5.944 6.209 2.110 0.00 0.00 0 +ATOM 233 H 1 1 -5.096 5.749 1.992 0.00 0.00 0 +ATOM 234 H 1 1 -5.895 6.403 3.025 0.00 0.00 0 +ATOM 235 O 1 1 -3.195 5.450 5.612 0.00 0.00 0 +ATOM 236 H 1 1 -3.062 5.474 6.544 0.00 0.00 0 +ATOM 237 H 1 1 -3.277 4.486 5.442 0.00 0.00 0 +ATOM 238 O 1 1 -5.468 6.652 4.730 0.00 0.00 0 +ATOM 239 H 1 1 -5.226 7.671 4.911 0.00 0.00 0 +ATOM 240 H 1 1 -4.734 6.234 5.160 0.00 0.00 0 +ATOM 241 O 1 1 -1.347 0.976 1.297 0.00 0.00 0 +ATOM 242 H 1 1 -1.332 1.033 0.310 0.00 0.00 0 +ATOM 243 H 1 1 -0.443 1.491 1.511 0.00 0.00 0 +ATOM 244 O 1 1 0.940 2.324 1.884 0.00 0.00 0 +ATOM 245 H 1 1 0.907 2.273 2.852 0.00 0.00 0 +ATOM 246 H 1 1 1.855 1.998 1.753 0.00 0.00 0 +ATOM 247 O 1 1 -1.256 1.356 5.317 0.00 0.00 0 +ATOM 248 H 1 1 -1.941 2.008 4.994 0.00 0.00 0 +ATOM 249 H 1 1 -0.368 1.823 5.050 0.00 0.00 0 +ATOM 250 O 1 1 0.889 2.407 4.558 0.00 0.00 0 +ATOM 251 H 1 1 0.873 3.341 4.744 0.00 0.00 0 +ATOM 252 H 1 1 1.795 2.180 4.967 0.00 0.00 0 +ATOM 253 O 1 1 1.168 5.003 1.254 0.00 0.00 0 +ATOM 254 H 1 1 0.852 4.106 1.498 0.00 0.00 0 +ATOM 255 H 1 1 0.452 5.610 1.463 0.00 0.00 0 +ATOM 256 O 1 1 -1.166 6.660 2.093 0.00 0.00 0 +ATOM 257 H 1 1 -1.962 6.079 2.045 0.00 0.00 0 +ATOM 258 H 1 1 -1.152 6.664 3.015 0.00 0.00 0 +ATOM 259 O 1 1 1.069 5.096 5.188 0.00 0.00 0 +ATOM 260 H 1 1 1.229 5.032 6.165 0.00 0.00 0 +ATOM 261 H 1 1 1.883 5.716 5.041 0.00 0.00 0 +ATOM 262 O 1 1 -1.226 6.812 4.762 0.00 0.00 0 +ATOM 263 H 1 1 -1.963 6.264 5.020 0.00 0.00 0 +ATOM 264 H 1 1 -0.427 6.311 5.070 0.00 0.00 0 +ATOM 265 O 1 1 3.576 1.171 1.476 0.00 0.00 0 +ATOM 266 H 1 1 3.599 0.987 0.538 0.00 0.00 0 +ATOM 267 H 1 1 3.519 0.202 1.824 0.00 0.00 0 +ATOM 268 O 1 1 5.766 2.493 1.897 0.00 0.00 0 +ATOM 269 H 1 1 4.888 2.066 1.658 0.00 0.00 0 +ATOM 270 H 1 1 5.737 3.412 1.457 0.00 0.00 0 +ATOM 271 O 1 1 3.213 1.938 5.380 0.00 0.00 0 +ATOM 272 H 1 1 3.534 1.786 6.348 0.00 0.00 0 +ATOM 273 H 1 1 4.123 2.289 5.042 0.00 0.00 0 +ATOM 274 O 1 1 5.682 2.699 4.708 0.00 0.00 0 +ATOM 275 H 1 1 5.702 2.694 3.741 0.00 0.00 0 +ATOM 276 H 1 1 5.589 3.653 4.908 0.00 0.00 0 +ATOM 277 O 1 1 5.619 4.850 0.982 0.00 0.00 0 +ATOM 278 H 1 1 5.814 4.867 0.007 0.00 0.00 0 +ATOM 279 H 1 1 6.396 5.427 1.298 0.00 0.00 0 +ATOM 280 O 1 1 3.554 6.104 1.986 0.00 0.00 0 +ATOM 281 H 1 1 2.801 5.573 1.508 0.00 0.00 0 +ATOM 282 H 1 1 4.346 5.538 1.666 0.00 0.00 0 +ATOM 283 O 1 1 5.441 5.631 5.290 0.00 0.00 0 +ATOM 284 H 1 1 5.416 5.546 6.308 0.00 0.00 0 +ATOM 285 H 1 1 6.249 6.168 5.202 0.00 0.00 0 +ATOM 286 O 1 1 3.120 6.675 4.656 0.00 0.00 0 +ATOM 287 H 1 1 2.960 6.594 3.726 0.00 0.00 0 +ATOM 288 H 1 1 4.072 6.227 4.668 0.00 0.00 0 +END +TITLE Step: 840 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.266 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.469 -6.777 -5.479 0.00 0.00 0 +ATOM 2 H 1 1 -4.759 -6.076 -5.274 0.00 0.00 0 +ATOM 3 H 1 1 -6.167 -6.223 -5.192 0.00 0.00 0 +ATOM 4 O 1 1 -3.595 -4.984 -4.682 0.00 0.00 0 +ATOM 5 H 1 1 -3.579 -4.836 -3.749 0.00 0.00 0 +ATOM 6 H 1 1 -3.657 -4.050 -4.956 0.00 0.00 0 +ATOM 7 O 1 1 -5.233 -6.402 -1.190 0.00 0.00 0 +ATOM 8 H 1 1 -6.125 -6.090 -1.437 0.00 0.00 0 +ATOM 9 H 1 1 -5.362 -6.470 -0.217 0.00 0.00 0 +ATOM 10 O 1 1 -3.150 -5.090 -1.963 0.00 0.00 0 +ATOM 11 H 1 1 -3.931 -5.607 -1.506 0.00 0.00 0 +ATOM 12 H 1 1 -3.249 -4.135 -1.684 0.00 0.00 0 +ATOM 13 O 1 1 -3.677 -2.468 -5.303 0.00 0.00 0 +ATOM 14 H 1 1 -2.897 -1.971 -5.023 0.00 0.00 0 +ATOM 15 H 1 1 -3.635 -2.524 -6.260 0.00 0.00 0 +ATOM 16 O 1 1 -5.862 -0.962 -4.630 0.00 0.00 0 +ATOM 17 H 1 1 -5.058 -1.489 -4.858 0.00 0.00 0 +ATOM 18 H 1 1 -5.718 -1.033 -3.633 0.00 0.00 0 +ATOM 19 O 1 1 -3.618 -2.427 -1.433 0.00 0.00 0 +ATOM 20 H 1 1 -2.766 -2.019 -1.754 0.00 0.00 0 +ATOM 21 H 1 1 -3.658 -2.264 -0.430 0.00 0.00 0 +ATOM 22 O 1 1 -5.843 -1.076 -1.963 0.00 0.00 0 +ATOM 23 H 1 1 -5.094 -1.677 -1.808 0.00 0.00 0 +ATOM 24 H 1 1 -6.465 -1.812 -1.629 0.00 0.00 0 +ATOM 25 O 1 1 -1.227 -6.538 -5.287 0.00 0.00 0 +ATOM 26 H 1 1 -2.045 -6.016 -5.098 0.00 0.00 0 +ATOM 27 H 1 1 -1.057 -6.348 -6.224 0.00 0.00 0 +ATOM 28 O 1 1 1.233 -5.208 -4.742 0.00 0.00 0 +ATOM 29 H 1 1 0.405 -5.765 -4.939 0.00 0.00 0 +ATOM 30 H 1 1 1.284 -5.221 -3.780 0.00 0.00 0 +ATOM 31 O 1 1 -0.902 -6.539 -1.595 0.00 0.00 0 +ATOM 32 H 1 1 -1.760 -6.039 -1.805 0.00 0.00 0 +ATOM 33 H 1 1 -1.017 -6.475 -0.601 0.00 0.00 0 +ATOM 34 O 1 1 1.409 -5.268 -2.083 0.00 0.00 0 +ATOM 35 H 1 1 0.678 -5.884 -1.875 0.00 0.00 0 +ATOM 36 H 1 1 2.196 -5.679 -1.654 0.00 0.00 0 +ATOM 37 O 1 1 1.066 -2.599 -4.987 0.00 0.00 0 +ATOM 38 H 1 1 1.160 -3.587 -4.915 0.00 0.00 0 +ATOM 39 H 1 1 0.939 -2.638 -5.975 0.00 0.00 0 +ATOM 40 O 1 1 -1.418 -1.268 -4.441 0.00 0.00 0 +ATOM 41 H 1 1 -0.558 -1.658 -4.733 0.00 0.00 0 +ATOM 42 H 1 1 -1.282 -1.294 -3.490 0.00 0.00 0 +ATOM 43 O 1 1 1.408 -2.755 -1.295 0.00 0.00 0 +ATOM 44 H 1 1 1.445 -3.769 -1.565 0.00 0.00 0 +ATOM 45 H 1 1 2.246 -2.361 -1.648 0.00 0.00 0 +ATOM 46 O 1 1 -1.114 -1.525 -1.926 0.00 0.00 0 +ATOM 47 H 1 1 -0.240 -1.813 -1.653 0.00 0.00 0 +ATOM 48 H 1 1 -1.101 -0.606 -1.622 0.00 0.00 0 +ATOM 49 O 1 1 3.721 -6.120 -5.501 0.00 0.00 0 +ATOM 50 H 1 1 2.797 -5.816 -5.233 0.00 0.00 0 +ATOM 51 H 1 1 3.569 -6.153 -6.481 0.00 0.00 0 +ATOM 52 O 1 1 6.094 -5.238 -4.621 0.00 0.00 0 +ATOM 53 H 1 1 5.235 -5.558 -4.950 0.00 0.00 0 +ATOM 54 H 1 1 6.015 -4.304 -4.928 0.00 0.00 0 +ATOM 55 O 1 1 3.415 -6.782 -1.238 0.00 0.00 0 +ATOM 56 H 1 1 3.555 -7.775 -1.546 0.00 0.00 0 +ATOM 57 H 1 1 3.382 -6.912 -0.293 0.00 0.00 0 +ATOM 58 O 1 1 6.110 -5.515 -2.023 0.00 0.00 0 +ATOM 59 H 1 1 6.086 -5.392 -3.009 0.00 0.00 0 +ATOM 60 H 1 1 5.201 -5.783 -1.820 0.00 0.00 0 +ATOM 61 O 1 1 5.688 -2.300 -5.719 0.00 0.00 0 +ATOM 62 H 1 1 6.412 -1.753 -5.333 0.00 0.00 0 +ATOM 63 H 1 1 4.986 -1.933 -5.042 0.00 0.00 0 +ATOM 64 O 1 1 3.323 -1.132 -4.605 0.00 0.00 0 +ATOM 65 H 1 1 2.651 -1.789 -4.740 0.00 0.00 0 +ATOM 66 H 1 1 3.467 -1.229 -3.548 0.00 0.00 0 +ATOM 67 O 1 1 6.184 -2.947 -1.120 0.00 0.00 0 +ATOM 68 H 1 1 6.116 -3.918 -1.420 0.00 0.00 0 +ATOM 69 H 1 1 5.706 -3.045 -0.256 0.00 0.00 0 +ATOM 70 O 1 1 3.490 -1.398 -2.084 0.00 0.00 0 +ATOM 71 H 1 1 4.374 -1.588 -1.731 0.00 0.00 0 +ATOM 72 H 1 1 3.336 -0.486 -1.625 0.00 0.00 0 +ATOM 73 O 1 1 -5.900 1.548 -5.326 0.00 0.00 0 +ATOM 74 H 1 1 -5.828 0.578 -5.030 0.00 0.00 0 +ATOM 75 H 1 1 -5.653 1.472 -6.230 0.00 0.00 0 +ATOM 76 O 1 1 -3.438 2.919 -4.375 0.00 0.00 0 +ATOM 77 H 1 1 -4.254 2.604 -4.827 0.00 0.00 0 +ATOM 78 H 1 1 -2.762 2.224 -4.742 0.00 0.00 0 +ATOM 79 O 1 1 -5.819 1.482 -1.147 0.00 0.00 0 +ATOM 80 H 1 1 -5.862 0.603 -1.639 0.00 0.00 0 +ATOM 81 H 1 1 -6.684 1.845 -1.576 0.00 0.00 0 +ATOM 82 O 1 1 -3.160 3.007 -1.801 0.00 0.00 0 +ATOM 83 H 1 1 -3.268 3.073 -2.794 0.00 0.00 0 +ATOM 84 H 1 1 -3.928 2.426 -1.764 0.00 0.00 0 +ATOM 85 O 1 1 -3.149 5.362 -5.055 0.00 0.00 0 +ATOM 86 H 1 1 -3.215 4.438 -4.744 0.00 0.00 0 +ATOM 87 H 1 1 -4.116 5.622 -4.829 0.00 0.00 0 +ATOM 88 O 1 1 -5.475 6.333 -4.684 0.00 0.00 0 +ATOM 89 H 1 1 -5.577 7.277 -5.071 0.00 0.00 0 +ATOM 90 H 1 1 -5.508 6.575 -3.690 0.00 0.00 0 +ATOM 91 O 1 1 -3.087 5.424 -0.898 0.00 0.00 0 +ATOM 92 H 1 1 -3.126 4.522 -1.278 0.00 0.00 0 +ATOM 93 H 1 1 -2.247 5.692 -1.240 0.00 0.00 0 +ATOM 94 O 1 1 -5.475 6.653 -1.973 0.00 0.00 0 +ATOM 95 H 1 1 -5.307 7.556 -1.623 0.00 0.00 0 +ATOM 96 H 1 1 -4.670 6.259 -1.609 0.00 0.00 0 +ATOM 97 O 1 1 -1.520 1.288 -5.315 0.00 0.00 0 +ATOM 98 H 1 1 -1.370 0.360 -5.038 0.00 0.00 0 +ATOM 99 H 1 1 -1.467 1.185 -6.319 0.00 0.00 0 +ATOM 100 O 1 1 0.987 2.550 -4.843 0.00 0.00 0 +ATOM 101 H 1 1 0.048 2.253 -5.018 0.00 0.00 0 +ATOM 102 H 1 1 1.041 3.475 -5.054 0.00 0.00 0 +ATOM 103 O 1 1 -1.110 1.184 -1.377 0.00 0.00 0 +ATOM 104 H 1 1 -1.708 1.904 -1.547 0.00 0.00 0 +ATOM 105 H 1 1 -0.212 1.599 -1.632 0.00 0.00 0 +ATOM 106 O 1 1 1.376 2.307 -2.233 0.00 0.00 0 +ATOM 107 H 1 1 1.202 2.353 -3.234 0.00 0.00 0 +ATOM 108 H 1 1 1.391 3.270 -2.003 0.00 0.00 0 +ATOM 109 O 1 1 1.207 5.218 -5.399 0.00 0.00 0 +ATOM 110 H 1 1 0.412 5.841 -5.185 0.00 0.00 0 +ATOM 111 H 1 1 1.941 5.696 -5.051 0.00 0.00 0 +ATOM 112 O 1 1 -0.953 6.591 -4.532 0.00 0.00 0 +ATOM 113 H 1 1 -1.163 7.493 -4.696 0.00 0.00 0 +ATOM 114 H 1 1 -1.830 6.269 -4.874 0.00 0.00 0 +ATOM 115 O 1 1 1.417 4.948 -1.439 0.00 0.00 0 +ATOM 116 H 1 1 0.576 5.448 -1.588 0.00 0.00 0 +ATOM 117 H 1 1 1.454 5.009 -0.443 0.00 0.00 0 +ATOM 118 O 1 1 -0.526 6.442 -2.056 0.00 0.00 0 +ATOM 119 H 1 1 -0.617 7.459 -1.873 0.00 0.00 0 +ATOM 120 H 1 1 -0.600 6.458 -3.105 0.00 0.00 0 +ATOM 121 O 1 1 3.560 1.313 -5.263 0.00 0.00 0 +ATOM 122 H 1 1 3.473 0.340 -5.065 0.00 0.00 0 +ATOM 123 H 1 1 2.751 1.655 -4.844 0.00 0.00 0 +ATOM 124 O 1 1 5.622 3.006 -4.709 0.00 0.00 0 +ATOM 125 H 1 1 6.403 2.420 -4.905 0.00 0.00 0 +ATOM 126 H 1 1 4.895 2.338 -4.895 0.00 0.00 0 +ATOM 127 O 1 1 3.446 0.986 -1.037 0.00 0.00 0 +ATOM 128 H 1 1 2.696 1.486 -1.441 0.00 0.00 0 +ATOM 129 H 1 1 4.151 1.477 -1.531 0.00 0.00 0 +ATOM 130 O 1 1 5.490 2.442 -2.114 0.00 0.00 0 +ATOM 131 H 1 1 5.650 2.550 -3.125 0.00 0.00 0 +ATOM 132 H 1 1 5.569 3.428 -1.880 0.00 0.00 0 +ATOM 133 O 1 1 5.665 5.422 -5.366 0.00 0.00 0 +ATOM 134 H 1 1 6.595 5.701 -5.008 0.00 0.00 0 +ATOM 135 H 1 1 5.581 4.444 -5.142 0.00 0.00 0 +ATOM 136 O 1 1 3.482 6.815 -4.490 0.00 0.00 0 +ATOM 137 H 1 1 3.737 7.682 -4.786 0.00 0.00 0 +ATOM 138 H 1 1 4.264 6.403 -4.823 0.00 0.00 0 +ATOM 139 O 1 1 5.801 5.001 -1.676 0.00 0.00 0 +ATOM 140 H 1 1 6.585 5.519 -1.952 0.00 0.00 0 +ATOM 141 H 1 1 5.034 5.564 -1.836 0.00 0.00 0 +ATOM 142 O 1 1 3.543 6.395 -2.097 0.00 0.00 0 +ATOM 143 H 1 1 2.760 5.945 -1.802 0.00 0.00 0 +ATOM 144 H 1 1 3.392 6.497 -3.077 0.00 0.00 0 +ATOM 145 O 1 1 -5.680 -6.756 1.327 0.00 0.00 0 +ATOM 146 H 1 1 -6.542 -6.356 1.620 0.00 0.00 0 +ATOM 147 H 1 1 -5.907 -7.681 1.546 0.00 0.00 0 +ATOM 148 O 1 1 -3.467 -5.064 1.573 0.00 0.00 0 +ATOM 149 H 1 1 -4.155 -5.743 1.448 0.00 0.00 0 +ATOM 150 H 1 1 -2.597 -5.549 1.421 0.00 0.00 0 +ATOM 151 O 1 1 -5.264 -6.466 5.175 0.00 0.00 0 +ATOM 152 H 1 1 -5.409 -6.635 6.100 0.00 0.00 0 +ATOM 153 H 1 1 -6.147 -6.124 4.889 0.00 0.00 0 +ATOM 154 O 1 1 -3.190 -5.004 4.322 0.00 0.00 0 +ATOM 155 H 1 1 -3.448 -5.025 3.364 0.00 0.00 0 +ATOM 156 H 1 1 -4.058 -5.367 4.729 0.00 0.00 0 +ATOM 157 O 1 1 -3.534 -2.237 1.230 0.00 0.00 0 +ATOM 158 H 1 1 -3.628 -3.196 1.426 0.00 0.00 0 +ATOM 159 H 1 1 -2.826 -1.944 1.797 0.00 0.00 0 +ATOM 160 O 1 1 -6.035 -1.521 1.918 0.00 0.00 0 +ATOM 161 H 1 1 -5.096 -1.750 1.597 0.00 0.00 0 +ATOM 162 H 1 1 -5.973 -0.540 1.599 0.00 0.00 0 +ATOM 163 O 1 1 -3.452 -2.353 5.290 0.00 0.00 0 +ATOM 164 H 1 1 -3.283 -3.176 4.857 0.00 0.00 0 +ATOM 165 H 1 1 -2.553 -1.919 5.055 0.00 0.00 0 +ATOM 166 O 1 1 -5.920 -1.357 4.719 0.00 0.00 0 +ATOM 167 H 1 1 -5.937 -1.429 3.714 0.00 0.00 0 +ATOM 168 H 1 1 -5.063 -1.702 4.976 0.00 0.00 0 +ATOM 169 O 1 1 -1.111 -6.464 1.067 0.00 0.00 0 +ATOM 170 H 1 1 -0.292 -6.008 1.365 0.00 0.00 0 +ATOM 171 H 1 1 -1.052 -7.362 1.492 0.00 0.00 0 +ATOM 172 O 1 1 1.275 -5.308 1.752 0.00 0.00 0 +ATOM 173 H 1 1 1.188 -5.446 2.721 0.00 0.00 0 +ATOM 174 H 1 1 2.028 -5.870 1.650 0.00 0.00 0 +ATOM 175 O 1 1 -1.075 -6.292 5.271 0.00 0.00 0 +ATOM 176 H 1 1 -1.855 -5.769 4.896 0.00 0.00 0 +ATOM 177 H 1 1 -1.313 -7.265 5.115 0.00 0.00 0 +ATOM 178 O 1 1 1.094 -5.285 4.374 0.00 0.00 0 +ATOM 179 H 1 1 0.228 -5.646 4.745 0.00 0.00 0 +ATOM 180 H 1 1 0.944 -4.398 4.726 0.00 0.00 0 +ATOM 181 O 1 1 0.865 -2.681 1.251 0.00 0.00 0 +ATOM 182 H 1 1 0.899 -2.654 0.289 0.00 0.00 0 +ATOM 183 H 1 1 1.106 -3.638 1.496 0.00 0.00 0 +ATOM 184 O 1 1 -1.322 -1.439 2.167 0.00 0.00 0 +ATOM 185 H 1 1 -0.429 -1.870 1.857 0.00 0.00 0 +ATOM 186 H 1 1 -1.298 -0.540 1.716 0.00 0.00 0 +ATOM 187 O 1 1 1.020 -2.791 5.538 0.00 0.00 0 +ATOM 188 H 1 1 0.224 -2.335 5.140 0.00 0.00 0 +ATOM 189 H 1 1 1.707 -2.165 5.229 0.00 0.00 0 +ATOM 190 O 1 1 -1.167 -1.416 4.727 0.00 0.00 0 +ATOM 191 H 1 1 -1.155 -1.324 3.707 0.00 0.00 0 +ATOM 192 H 1 1 -1.270 -0.478 4.929 0.00 0.00 0 +ATOM 193 O 1 1 3.373 -6.956 1.339 0.00 0.00 0 +ATOM 194 H 1 1 4.144 -6.636 1.758 0.00 0.00 0 +ATOM 195 H 1 1 3.435 -7.893 1.621 0.00 0.00 0 +ATOM 196 O 1 1 5.603 -5.597 2.112 0.00 0.00 0 +ATOM 197 H 1 1 5.813 -5.491 3.084 0.00 0.00 0 +ATOM 198 H 1 1 5.370 -4.659 1.840 0.00 0.00 0 +ATOM 199 O 1 1 3.403 -6.329 5.145 0.00 0.00 0 +ATOM 200 H 1 1 2.576 -5.873 4.940 0.00 0.00 0 +ATOM 201 H 1 1 3.273 -7.264 4.963 0.00 0.00 0 +ATOM 202 O 1 1 5.802 -5.286 4.851 0.00 0.00 0 +ATOM 203 H 1 1 4.902 -5.634 4.916 0.00 0.00 0 +ATOM 204 H 1 1 5.578 -4.326 5.020 0.00 0.00 0 +ATOM 205 O 1 1 5.143 -3.003 1.397 0.00 0.00 0 +ATOM 206 H 1 1 5.737 -2.299 1.596 0.00 0.00 0 +ATOM 207 H 1 1 4.424 -2.390 1.443 0.00 0.00 0 +ATOM 208 O 1 1 3.097 -1.431 1.965 0.00 0.00 0 +ATOM 209 H 1 1 2.245 -1.877 1.690 0.00 0.00 0 +ATOM 210 H 1 1 3.035 -1.491 2.924 0.00 0.00 0 +ATOM 211 O 1 1 5.280 -2.539 5.105 0.00 0.00 0 +ATOM 212 H 1 1 5.341 -2.402 6.128 0.00 0.00 0 +ATOM 213 H 1 1 6.156 -2.063 4.988 0.00 0.00 0 +ATOM 214 O 1 1 2.938 -1.149 4.625 0.00 0.00 0 +ATOM 215 H 1 1 3.814 -1.617 4.845 0.00 0.00 0 +ATOM 216 H 1 1 3.080 -0.219 4.833 0.00 0.00 0 +ATOM 217 O 1 1 -5.591 1.075 1.475 0.00 0.00 0 +ATOM 218 H 1 1 -5.620 1.184 0.515 0.00 0.00 0 +ATOM 219 H 1 1 -6.333 1.673 1.709 0.00 0.00 0 +ATOM 220 O 1 1 -3.408 2.387 2.209 0.00 0.00 0 +ATOM 221 H 1 1 -4.179 1.849 1.928 0.00 0.00 0 +ATOM 222 H 1 1 -2.685 1.786 1.931 0.00 0.00 0 +ATOM 223 O 1 1 -5.643 1.167 5.343 0.00 0.00 0 +ATOM 224 H 1 1 -5.714 0.266 4.998 0.00 0.00 0 +ATOM 225 H 1 1 -6.544 1.550 5.129 0.00 0.00 0 +ATOM 226 O 1 1 -3.612 2.973 4.888 0.00 0.00 0 +ATOM 227 H 1 1 -3.520 2.862 3.921 0.00 0.00 0 +ATOM 228 H 1 1 -4.417 2.368 5.085 0.00 0.00 0 +ATOM 229 O 1 1 -3.369 5.212 1.819 0.00 0.00 0 +ATOM 230 H 1 1 -3.307 5.183 0.790 0.00 0.00 0 +ATOM 231 H 1 1 -3.465 4.325 2.145 0.00 0.00 0 +ATOM 232 O 1 1 -5.949 6.209 2.097 0.00 0.00 0 +ATOM 233 H 1 1 -5.098 5.774 1.980 0.00 0.00 0 +ATOM 234 H 1 1 -5.862 6.410 3.065 0.00 0.00 0 +ATOM 235 O 1 1 -3.199 5.438 5.606 0.00 0.00 0 +ATOM 236 H 1 1 -3.103 5.461 6.580 0.00 0.00 0 +ATOM 237 H 1 1 -3.289 4.476 5.394 0.00 0.00 0 +ATOM 238 O 1 1 -5.470 6.653 4.714 0.00 0.00 0 +ATOM 239 H 1 1 -5.271 7.631 4.875 0.00 0.00 0 +ATOM 240 H 1 1 -4.699 6.214 5.200 0.00 0.00 0 +ATOM 241 O 1 1 -1.351 0.987 1.302 0.00 0.00 0 +ATOM 242 H 1 1 -1.369 0.972 0.315 0.00 0.00 0 +ATOM 243 H 1 1 -0.534 1.455 1.465 0.00 0.00 0 +ATOM 244 O 1 1 0.949 2.326 1.884 0.00 0.00 0 +ATOM 245 H 1 1 0.917 2.218 2.903 0.00 0.00 0 +ATOM 246 H 1 1 1.789 1.938 1.772 0.00 0.00 0 +ATOM 247 O 1 1 -1.248 1.362 5.318 0.00 0.00 0 +ATOM 248 H 1 1 -1.876 2.024 4.995 0.00 0.00 0 +ATOM 249 H 1 1 -0.392 1.780 5.042 0.00 0.00 0 +ATOM 250 O 1 1 0.885 2.397 4.547 0.00 0.00 0 +ATOM 251 H 1 1 0.891 3.358 4.681 0.00 0.00 0 +ATOM 252 H 1 1 1.804 2.182 4.964 0.00 0.00 0 +ATOM 253 O 1 1 1.165 5.002 1.241 0.00 0.00 0 +ATOM 254 H 1 1 0.917 4.084 1.521 0.00 0.00 0 +ATOM 255 H 1 1 0.422 5.574 1.451 0.00 0.00 0 +ATOM 256 O 1 1 -1.148 6.664 2.074 0.00 0.00 0 +ATOM 257 H 1 1 -1.957 6.149 2.056 0.00 0.00 0 +ATOM 258 H 1 1 -1.143 6.682 3.096 0.00 0.00 0 +ATOM 259 O 1 1 1.058 5.092 5.183 0.00 0.00 0 +ATOM 260 H 1 1 1.162 5.046 6.152 0.00 0.00 0 +ATOM 261 H 1 1 1.784 5.761 5.021 0.00 0.00 0 +ATOM 262 O 1 1 -1.222 6.826 4.763 0.00 0.00 0 +ATOM 263 H 1 1 -2.028 6.295 5.060 0.00 0.00 0 +ATOM 264 H 1 1 -0.521 6.318 5.067 0.00 0.00 0 +ATOM 265 O 1 1 3.570 1.160 1.483 0.00 0.00 0 +ATOM 266 H 1 1 3.599 1.000 0.499 0.00 0.00 0 +ATOM 267 H 1 1 3.568 0.222 1.812 0.00 0.00 0 +ATOM 268 O 1 1 5.763 2.499 1.873 0.00 0.00 0 +ATOM 269 H 1 1 4.911 2.056 1.670 0.00 0.00 0 +ATOM 270 H 1 1 5.656 3.402 1.452 0.00 0.00 0 +ATOM 271 O 1 1 3.207 1.947 5.383 0.00 0.00 0 +ATOM 272 H 1 1 3.496 1.761 6.276 0.00 0.00 0 +ATOM 273 H 1 1 4.059 2.296 5.031 0.00 0.00 0 +ATOM 274 O 1 1 5.674 2.704 4.706 0.00 0.00 0 +ATOM 275 H 1 1 5.708 2.744 3.725 0.00 0.00 0 +ATOM 276 H 1 1 5.564 3.646 4.861 0.00 0.00 0 +ATOM 277 O 1 1 5.623 4.853 0.991 0.00 0.00 0 +ATOM 278 H 1 1 5.821 4.845 -0.033 0.00 0.00 0 +ATOM 279 H 1 1 6.374 5.438 1.312 0.00 0.00 0 +ATOM 280 O 1 1 3.547 6.114 1.994 0.00 0.00 0 +ATOM 281 H 1 1 2.847 5.563 1.518 0.00 0.00 0 +ATOM 282 H 1 1 4.291 5.550 1.652 0.00 0.00 0 +ATOM 283 O 1 1 5.435 5.615 5.288 0.00 0.00 0 +ATOM 284 H 1 1 5.447 5.535 6.265 0.00 0.00 0 +ATOM 285 H 1 1 6.201 6.197 5.171 0.00 0.00 0 +ATOM 286 O 1 1 3.126 6.691 4.655 0.00 0.00 0 +ATOM 287 H 1 1 2.928 6.582 3.730 0.00 0.00 0 +ATOM 288 H 1 1 4.033 6.268 4.659 0.00 0.00 0 +END +TITLE Step: 850 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.245 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.473 -6.778 -5.464 0.00 0.00 0 +ATOM 2 H 1 1 -4.762 -6.102 -5.250 0.00 0.00 0 +ATOM 3 H 1 1 -6.242 -6.289 -5.108 0.00 0.00 0 +ATOM 4 O 1 1 -3.600 -5.002 -4.675 0.00 0.00 0 +ATOM 5 H 1 1 -3.539 -4.828 -3.708 0.00 0.00 0 +ATOM 6 H 1 1 -3.706 -4.025 -4.901 0.00 0.00 0 +ATOM 7 O 1 1 -5.228 -6.412 -1.173 0.00 0.00 0 +ATOM 8 H 1 1 -6.143 -6.141 -1.437 0.00 0.00 0 +ATOM 9 H 1 1 -5.401 -6.494 -0.243 0.00 0.00 0 +ATOM 10 O 1 1 -3.147 -5.103 -1.960 0.00 0.00 0 +ATOM 11 H 1 1 -3.884 -5.609 -1.566 0.00 0.00 0 +ATOM 12 H 1 1 -3.223 -4.152 -1.714 0.00 0.00 0 +ATOM 13 O 1 1 -3.679 -2.467 -5.295 0.00 0.00 0 +ATOM 14 H 1 1 -2.835 -1.982 -4.981 0.00 0.00 0 +ATOM 15 H 1 1 -3.676 -2.456 -6.273 0.00 0.00 0 +ATOM 16 O 1 1 -5.858 -0.960 -4.616 0.00 0.00 0 +ATOM 17 H 1 1 -5.029 -1.540 -4.814 0.00 0.00 0 +ATOM 18 H 1 1 -5.784 -1.057 -3.635 0.00 0.00 0 +ATOM 19 O 1 1 -3.619 -2.424 -1.434 0.00 0.00 0 +ATOM 20 H 1 1 -2.762 -2.008 -1.744 0.00 0.00 0 +ATOM 21 H 1 1 -3.610 -2.315 -0.458 0.00 0.00 0 +ATOM 22 O 1 1 -5.842 -1.092 -1.961 0.00 0.00 0 +ATOM 23 H 1 1 -5.084 -1.653 -1.779 0.00 0.00 0 +ATOM 24 H 1 1 -6.519 -1.796 -1.683 0.00 0.00 0 +ATOM 25 O 1 1 -1.212 -6.535 -5.263 0.00 0.00 0 +ATOM 26 H 1 1 -2.065 -6.042 -5.081 0.00 0.00 0 +ATOM 27 H 1 1 -1.050 -6.290 -6.170 0.00 0.00 0 +ATOM 28 O 1 1 1.242 -5.196 -4.756 0.00 0.00 0 +ATOM 29 H 1 1 0.456 -5.768 -4.887 0.00 0.00 0 +ATOM 30 H 1 1 1.336 -5.194 -3.712 0.00 0.00 0 +ATOM 31 O 1 1 -0.895 -6.524 -1.607 0.00 0.00 0 +ATOM 32 H 1 1 -1.717 -6.013 -1.792 0.00 0.00 0 +ATOM 33 H 1 1 -0.965 -6.508 -0.662 0.00 0.00 0 +ATOM 34 O 1 1 1.408 -5.271 -2.083 0.00 0.00 0 +ATOM 35 H 1 1 0.650 -5.880 -1.879 0.00 0.00 0 +ATOM 36 H 1 1 2.210 -5.689 -1.622 0.00 0.00 0 +ATOM 37 O 1 1 1.056 -2.600 -4.965 0.00 0.00 0 +ATOM 38 H 1 1 1.191 -3.618 -4.902 0.00 0.00 0 +ATOM 39 H 1 1 0.998 -2.618 -5.952 0.00 0.00 0 +ATOM 40 O 1 1 -1.415 -1.286 -4.446 0.00 0.00 0 +ATOM 41 H 1 1 -0.564 -1.667 -4.653 0.00 0.00 0 +ATOM 42 H 1 1 -1.332 -1.340 -3.426 0.00 0.00 0 +ATOM 43 O 1 1 1.401 -2.746 -1.296 0.00 0.00 0 +ATOM 44 H 1 1 1.446 -3.683 -1.530 0.00 0.00 0 +ATOM 45 H 1 1 2.258 -2.428 -1.615 0.00 0.00 0 +ATOM 46 O 1 1 -1.122 -1.517 -1.927 0.00 0.00 0 +ATOM 47 H 1 1 -0.224 -1.875 -1.675 0.00 0.00 0 +ATOM 48 H 1 1 -1.150 -0.612 -1.614 0.00 0.00 0 +ATOM 49 O 1 1 3.732 -6.105 -5.489 0.00 0.00 0 +ATOM 50 H 1 1 2.850 -5.838 -5.223 0.00 0.00 0 +ATOM 51 H 1 1 3.617 -6.150 -6.411 0.00 0.00 0 +ATOM 52 O 1 1 6.089 -5.225 -4.611 0.00 0.00 0 +ATOM 53 H 1 1 5.181 -5.503 -4.890 0.00 0.00 0 +ATOM 54 H 1 1 5.997 -4.301 -4.994 0.00 0.00 0 +ATOM 55 O 1 1 3.431 -6.790 -1.244 0.00 0.00 0 +ATOM 56 H 1 1 3.531 -7.755 -1.568 0.00 0.00 0 +ATOM 57 H 1 1 3.389 -6.960 -0.259 0.00 0.00 0 +ATOM 58 O 1 1 6.110 -5.504 -2.029 0.00 0.00 0 +ATOM 59 H 1 1 6.068 -5.329 -3.032 0.00 0.00 0 +ATOM 60 H 1 1 5.185 -5.848 -1.786 0.00 0.00 0 +ATOM 61 O 1 1 5.686 -2.309 -5.701 0.00 0.00 0 +ATOM 62 H 1 1 6.440 -1.764 -5.299 0.00 0.00 0 +ATOM 63 H 1 1 4.998 -1.929 -5.086 0.00 0.00 0 +ATOM 64 O 1 1 3.316 -1.128 -4.599 0.00 0.00 0 +ATOM 65 H 1 1 2.614 -1.805 -4.746 0.00 0.00 0 +ATOM 66 H 1 1 3.505 -1.251 -3.579 0.00 0.00 0 +ATOM 67 O 1 1 6.177 -2.961 -1.126 0.00 0.00 0 +ATOM 68 H 1 1 6.161 -3.874 -1.455 0.00 0.00 0 +ATOM 69 H 1 1 5.641 -3.082 -0.228 0.00 0.00 0 +ATOM 70 O 1 1 3.478 -1.382 -2.075 0.00 0.00 0 +ATOM 71 H 1 1 4.310 -1.586 -1.750 0.00 0.00 0 +ATOM 72 H 1 1 3.348 -0.502 -1.626 0.00 0.00 0 +ATOM 73 O 1 1 -5.897 1.544 -5.306 0.00 0.00 0 +ATOM 74 H 1 1 -5.853 0.611 -5.000 0.00 0.00 0 +ATOM 75 H 1 1 -5.665 1.472 -6.248 0.00 0.00 0 +ATOM 76 O 1 1 -3.443 2.918 -4.363 0.00 0.00 0 +ATOM 77 H 1 1 -4.228 2.600 -4.902 0.00 0.00 0 +ATOM 78 H 1 1 -2.781 2.271 -4.702 0.00 0.00 0 +ATOM 79 O 1 1 -5.799 1.471 -1.157 0.00 0.00 0 +ATOM 80 H 1 1 -5.840 0.596 -1.595 0.00 0.00 0 +ATOM 81 H 1 1 -6.641 1.857 -1.469 0.00 0.00 0 +ATOM 82 O 1 1 -3.168 2.996 -1.813 0.00 0.00 0 +ATOM 83 H 1 1 -3.304 3.134 -2.809 0.00 0.00 0 +ATOM 84 H 1 1 -3.919 2.374 -1.686 0.00 0.00 0 +ATOM 85 O 1 1 -3.143 5.377 -5.043 0.00 0.00 0 +ATOM 86 H 1 1 -3.204 4.405 -4.816 0.00 0.00 0 +ATOM 87 H 1 1 -4.118 5.645 -4.847 0.00 0.00 0 +ATOM 88 O 1 1 -5.456 6.348 -4.663 0.00 0.00 0 +ATOM 89 H 1 1 -5.589 7.284 -4.968 0.00 0.00 0 +ATOM 90 H 1 1 -5.487 6.581 -3.702 0.00 0.00 0 +ATOM 91 O 1 1 -3.099 5.428 -0.901 0.00 0.00 0 +ATOM 92 H 1 1 -3.100 4.522 -1.243 0.00 0.00 0 +ATOM 93 H 1 1 -2.220 5.687 -1.208 0.00 0.00 0 +ATOM 94 O 1 1 -5.484 6.645 -1.962 0.00 0.00 0 +ATOM 95 H 1 1 -5.295 7.547 -1.641 0.00 0.00 0 +ATOM 96 H 1 1 -4.694 6.243 -1.535 0.00 0.00 0 +ATOM 97 O 1 1 -1.515 1.280 -5.316 0.00 0.00 0 +ATOM 98 H 1 1 -1.399 0.365 -5.019 0.00 0.00 0 +ATOM 99 H 1 1 -1.421 1.144 -6.285 0.00 0.00 0 +ATOM 100 O 1 1 1.002 2.551 -4.823 0.00 0.00 0 +ATOM 101 H 1 1 0.116 2.295 -5.003 0.00 0.00 0 +ATOM 102 H 1 1 1.063 3.480 -5.031 0.00 0.00 0 +ATOM 103 O 1 1 -1.108 1.185 -1.368 0.00 0.00 0 +ATOM 104 H 1 1 -1.755 1.885 -1.531 0.00 0.00 0 +ATOM 105 H 1 1 -0.267 1.582 -1.600 0.00 0.00 0 +ATOM 106 O 1 1 1.366 2.313 -2.251 0.00 0.00 0 +ATOM 107 H 1 1 1.266 2.347 -3.185 0.00 0.00 0 +ATOM 108 H 1 1 1.482 3.297 -2.031 0.00 0.00 0 +ATOM 109 O 1 1 1.195 5.225 -5.400 0.00 0.00 0 +ATOM 110 H 1 1 0.450 5.837 -5.165 0.00 0.00 0 +ATOM 111 H 1 1 1.976 5.724 -5.003 0.00 0.00 0 +ATOM 112 O 1 1 -0.947 6.583 -4.536 0.00 0.00 0 +ATOM 113 H 1 1 -1.142 7.570 -4.662 0.00 0.00 0 +ATOM 114 H 1 1 -1.855 6.238 -4.908 0.00 0.00 0 +ATOM 115 O 1 1 1.419 4.952 -1.438 0.00 0.00 0 +ATOM 116 H 1 1 0.554 5.467 -1.606 0.00 0.00 0 +ATOM 117 H 1 1 1.453 5.040 -0.475 0.00 0.00 0 +ATOM 118 O 1 1 -0.527 6.452 -2.050 0.00 0.00 0 +ATOM 119 H 1 1 -0.608 7.402 -1.911 0.00 0.00 0 +ATOM 120 H 1 1 -0.652 6.440 -3.066 0.00 0.00 0 +ATOM 121 O 1 1 3.557 1.313 -5.251 0.00 0.00 0 +ATOM 122 H 1 1 3.518 0.361 -5.034 0.00 0.00 0 +ATOM 123 H 1 1 2.735 1.664 -4.816 0.00 0.00 0 +ATOM 124 O 1 1 5.618 3.002 -4.714 0.00 0.00 0 +ATOM 125 H 1 1 6.418 2.429 -4.955 0.00 0.00 0 +ATOM 126 H 1 1 4.882 2.359 -4.931 0.00 0.00 0 +ATOM 127 O 1 1 3.454 0.977 -1.050 0.00 0.00 0 +ATOM 128 H 1 1 2.654 1.428 -1.432 0.00 0.00 0 +ATOM 129 H 1 1 4.168 1.484 -1.508 0.00 0.00 0 +ATOM 130 O 1 1 5.503 2.449 -2.115 0.00 0.00 0 +ATOM 131 H 1 1 5.650 2.554 -3.096 0.00 0.00 0 +ATOM 132 H 1 1 5.556 3.396 -1.898 0.00 0.00 0 +ATOM 133 O 1 1 5.671 5.430 -5.362 0.00 0.00 0 +ATOM 134 H 1 1 6.565 5.687 -5.001 0.00 0.00 0 +ATOM 135 H 1 1 5.645 4.408 -5.175 0.00 0.00 0 +ATOM 136 O 1 1 3.481 6.823 -4.465 0.00 0.00 0 +ATOM 137 H 1 1 3.691 7.713 -4.782 0.00 0.00 0 +ATOM 138 H 1 1 4.313 6.355 -4.858 0.00 0.00 0 +ATOM 139 O 1 1 5.799 4.984 -1.690 0.00 0.00 0 +ATOM 140 H 1 1 6.560 5.572 -1.837 0.00 0.00 0 +ATOM 141 H 1 1 5.007 5.584 -1.881 0.00 0.00 0 +ATOM 142 O 1 1 3.545 6.403 -2.086 0.00 0.00 0 +ATOM 143 H 1 1 2.748 5.927 -1.777 0.00 0.00 0 +ATOM 144 H 1 1 3.403 6.497 -3.090 0.00 0.00 0 +ATOM 145 O 1 1 -5.686 -6.750 1.348 0.00 0.00 0 +ATOM 146 H 1 1 -6.546 -6.357 1.558 0.00 0.00 0 +ATOM 147 H 1 1 -5.939 -7.616 1.599 0.00 0.00 0 +ATOM 148 O 1 1 -3.468 -5.069 1.571 0.00 0.00 0 +ATOM 149 H 1 1 -4.200 -5.780 1.489 0.00 0.00 0 +ATOM 150 H 1 1 -2.646 -5.587 1.388 0.00 0.00 0 +ATOM 151 O 1 1 -5.261 -6.465 5.160 0.00 0.00 0 +ATOM 152 H 1 1 -5.415 -6.654 6.139 0.00 0.00 0 +ATOM 153 H 1 1 -6.112 -6.135 4.903 0.00 0.00 0 +ATOM 154 O 1 1 -3.199 -5.014 4.329 0.00 0.00 0 +ATOM 155 H 1 1 -3.455 -4.991 3.371 0.00 0.00 0 +ATOM 156 H 1 1 -4.029 -5.378 4.676 0.00 0.00 0 +ATOM 157 O 1 1 -3.543 -2.248 1.233 0.00 0.00 0 +ATOM 158 H 1 1 -3.583 -3.216 1.402 0.00 0.00 0 +ATOM 159 H 1 1 -2.778 -1.904 1.823 0.00 0.00 0 +ATOM 160 O 1 1 -6.045 -1.522 1.934 0.00 0.00 0 +ATOM 161 H 1 1 -5.102 -1.780 1.609 0.00 0.00 0 +ATOM 162 H 1 1 -5.978 -0.558 1.722 0.00 0.00 0 +ATOM 163 O 1 1 -3.466 -2.364 5.268 0.00 0.00 0 +ATOM 164 H 1 1 -3.266 -3.188 4.848 0.00 0.00 0 +ATOM 165 H 1 1 -2.562 -1.929 5.126 0.00 0.00 0 +ATOM 166 O 1 1 -5.924 -1.341 4.710 0.00 0.00 0 +ATOM 167 H 1 1 -5.895 -1.419 3.725 0.00 0.00 0 +ATOM 168 H 1 1 -5.061 -1.733 4.997 0.00 0.00 0 +ATOM 169 O 1 1 -1.101 -6.449 1.044 0.00 0.00 0 +ATOM 170 H 1 1 -0.285 -6.008 1.337 0.00 0.00 0 +ATOM 171 H 1 1 -1.053 -7.360 1.524 0.00 0.00 0 +ATOM 172 O 1 1 1.270 -5.311 1.752 0.00 0.00 0 +ATOM 173 H 1 1 1.187 -5.429 2.728 0.00 0.00 0 +ATOM 174 H 1 1 2.142 -5.842 1.666 0.00 0.00 0 +ATOM 175 O 1 1 -1.078 -6.291 5.257 0.00 0.00 0 +ATOM 176 H 1 1 -1.856 -5.787 4.875 0.00 0.00 0 +ATOM 177 H 1 1 -1.190 -7.240 5.161 0.00 0.00 0 +ATOM 178 O 1 1 1.099 -5.298 4.350 0.00 0.00 0 +ATOM 179 H 1 1 0.213 -5.618 4.753 0.00 0.00 0 +ATOM 180 H 1 1 0.936 -4.406 4.746 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.685 1.251 0.00 0.00 0 +ATOM 182 H 1 1 0.922 -2.730 0.260 0.00 0.00 0 +ATOM 183 H 1 1 1.063 -3.665 1.478 0.00 0.00 0 +ATOM 184 O 1 1 -1.305 -1.435 2.156 0.00 0.00 0 +ATOM 185 H 1 1 -0.469 -1.928 1.789 0.00 0.00 0 +ATOM 186 H 1 1 -1.317 -0.508 1.730 0.00 0.00 0 +ATOM 187 O 1 1 1.031 -2.780 5.525 0.00 0.00 0 +ATOM 188 H 1 1 0.258 -2.379 5.170 0.00 0.00 0 +ATOM 189 H 1 1 1.722 -2.192 5.236 0.00 0.00 0 +ATOM 190 O 1 1 -1.161 -1.408 4.719 0.00 0.00 0 +ATOM 191 H 1 1 -1.263 -1.363 3.727 0.00 0.00 0 +ATOM 192 H 1 1 -1.229 -0.453 4.959 0.00 0.00 0 +ATOM 193 O 1 1 3.364 -6.959 1.336 0.00 0.00 0 +ATOM 194 H 1 1 4.212 -6.616 1.715 0.00 0.00 0 +ATOM 195 H 1 1 3.485 -7.940 1.622 0.00 0.00 0 +ATOM 196 O 1 1 5.602 -5.590 2.109 0.00 0.00 0 +ATOM 197 H 1 1 5.812 -5.529 3.074 0.00 0.00 0 +ATOM 198 H 1 1 5.371 -4.681 1.826 0.00 0.00 0 +ATOM 199 O 1 1 3.403 -6.337 5.137 0.00 0.00 0 +ATOM 200 H 1 1 2.519 -5.899 4.875 0.00 0.00 0 +ATOM 201 H 1 1 3.197 -7.270 4.936 0.00 0.00 0 +ATOM 202 O 1 1 5.824 -5.273 4.840 0.00 0.00 0 +ATOM 203 H 1 1 4.894 -5.692 4.942 0.00 0.00 0 +ATOM 204 H 1 1 5.587 -4.372 4.982 0.00 0.00 0 +ATOM 205 O 1 1 5.141 -3.005 1.402 0.00 0.00 0 +ATOM 206 H 1 1 5.839 -2.329 1.643 0.00 0.00 0 +ATOM 207 H 1 1 4.358 -2.413 1.472 0.00 0.00 0 +ATOM 208 O 1 1 3.093 -1.432 1.968 0.00 0.00 0 +ATOM 209 H 1 1 2.228 -1.859 1.669 0.00 0.00 0 +ATOM 210 H 1 1 3.051 -1.506 2.952 0.00 0.00 0 +ATOM 211 O 1 1 5.287 -2.539 5.096 0.00 0.00 0 +ATOM 212 H 1 1 5.380 -2.384 6.077 0.00 0.00 0 +ATOM 213 H 1 1 6.130 -2.122 4.964 0.00 0.00 0 +ATOM 214 O 1 1 2.942 -1.156 4.616 0.00 0.00 0 +ATOM 215 H 1 1 3.814 -1.593 4.808 0.00 0.00 0 +ATOM 216 H 1 1 3.058 -0.218 4.836 0.00 0.00 0 +ATOM 217 O 1 1 -5.586 1.079 1.477 0.00 0.00 0 +ATOM 218 H 1 1 -5.637 1.214 0.444 0.00 0.00 0 +ATOM 219 H 1 1 -6.410 1.742 1.671 0.00 0.00 0 +ATOM 220 O 1 1 -3.414 2.381 2.209 0.00 0.00 0 +ATOM 221 H 1 1 -4.174 1.829 1.934 0.00 0.00 0 +ATOM 222 H 1 1 -2.689 1.823 1.864 0.00 0.00 0 +ATOM 223 O 1 1 -5.649 1.178 5.333 0.00 0.00 0 +ATOM 224 H 1 1 -5.722 0.268 4.942 0.00 0.00 0 +ATOM 225 H 1 1 -6.538 1.514 5.161 0.00 0.00 0 +ATOM 226 O 1 1 -3.621 2.963 4.894 0.00 0.00 0 +ATOM 227 H 1 1 -3.493 2.830 3.968 0.00 0.00 0 +ATOM 228 H 1 1 -4.383 2.451 5.078 0.00 0.00 0 +ATOM 229 O 1 1 -3.379 5.215 1.807 0.00 0.00 0 +ATOM 230 H 1 1 -3.239 5.133 0.818 0.00 0.00 0 +ATOM 231 H 1 1 -3.485 4.295 2.107 0.00 0.00 0 +ATOM 232 O 1 1 -5.953 6.214 2.082 0.00 0.00 0 +ATOM 233 H 1 1 -5.061 5.797 1.966 0.00 0.00 0 +ATOM 234 H 1 1 -5.817 6.400 3.097 0.00 0.00 0 +ATOM 235 O 1 1 -3.203 5.428 5.596 0.00 0.00 0 +ATOM 236 H 1 1 -3.163 5.411 6.642 0.00 0.00 0 +ATOM 237 H 1 1 -3.314 4.444 5.353 0.00 0.00 0 +ATOM 238 O 1 1 -5.466 6.653 4.701 0.00 0.00 0 +ATOM 239 H 1 1 -5.319 7.561 4.822 0.00 0.00 0 +ATOM 240 H 1 1 -4.691 6.220 5.182 0.00 0.00 0 +ATOM 241 O 1 1 -1.357 0.995 1.301 0.00 0.00 0 +ATOM 242 H 1 1 -1.397 0.930 0.324 0.00 0.00 0 +ATOM 243 H 1 1 -0.562 1.470 1.418 0.00 0.00 0 +ATOM 244 O 1 1 0.956 2.328 1.887 0.00 0.00 0 +ATOM 245 H 1 1 0.922 2.185 2.886 0.00 0.00 0 +ATOM 246 H 1 1 1.806 1.844 1.766 0.00 0.00 0 +ATOM 247 O 1 1 -1.245 1.366 5.318 0.00 0.00 0 +ATOM 248 H 1 1 -1.820 2.040 5.008 0.00 0.00 0 +ATOM 249 H 1 1 -0.385 1.740 5.016 0.00 0.00 0 +ATOM 250 O 1 1 0.883 2.390 4.534 0.00 0.00 0 +ATOM 251 H 1 1 0.927 3.406 4.632 0.00 0.00 0 +ATOM 252 H 1 1 1.797 2.197 4.942 0.00 0.00 0 +ATOM 253 O 1 1 1.164 5.001 1.225 0.00 0.00 0 +ATOM 254 H 1 1 0.977 4.084 1.538 0.00 0.00 0 +ATOM 255 H 1 1 0.362 5.540 1.458 0.00 0.00 0 +ATOM 256 O 1 1 -1.128 6.666 2.060 0.00 0.00 0 +ATOM 257 H 1 1 -2.001 6.198 2.032 0.00 0.00 0 +ATOM 258 H 1 1 -1.120 6.727 3.104 0.00 0.00 0 +ATOM 259 O 1 1 1.047 5.088 5.176 0.00 0.00 0 +ATOM 260 H 1 1 1.093 5.059 6.148 0.00 0.00 0 +ATOM 261 H 1 1 1.676 5.772 5.006 0.00 0.00 0 +ATOM 262 O 1 1 -1.223 6.844 4.761 0.00 0.00 0 +ATOM 263 H 1 1 -2.083 6.323 5.105 0.00 0.00 0 +ATOM 264 H 1 1 -0.538 6.248 5.100 0.00 0.00 0 +ATOM 265 O 1 1 3.564 1.148 1.493 0.00 0.00 0 +ATOM 266 H 1 1 3.579 1.020 0.453 0.00 0.00 0 +ATOM 267 H 1 1 3.586 0.261 1.755 0.00 0.00 0 +ATOM 268 O 1 1 5.761 2.504 1.851 0.00 0.00 0 +ATOM 269 H 1 1 4.918 2.049 1.673 0.00 0.00 0 +ATOM 270 H 1 1 5.571 3.385 1.449 0.00 0.00 0 +ATOM 271 O 1 1 3.204 1.955 5.382 0.00 0.00 0 +ATOM 272 H 1 1 3.457 1.730 6.265 0.00 0.00 0 +ATOM 273 H 1 1 3.996 2.285 5.034 0.00 0.00 0 +ATOM 274 O 1 1 5.665 2.709 4.696 0.00 0.00 0 +ATOM 275 H 1 1 5.716 2.766 3.713 0.00 0.00 0 +ATOM 276 H 1 1 5.560 3.678 4.829 0.00 0.00 0 +ATOM 277 O 1 1 5.626 4.854 0.992 0.00 0.00 0 +ATOM 278 H 1 1 5.803 4.836 0.005 0.00 0.00 0 +ATOM 279 H 1 1 6.338 5.434 1.329 0.00 0.00 0 +ATOM 280 O 1 1 3.538 6.121 2.000 0.00 0.00 0 +ATOM 281 H 1 1 2.896 5.605 1.578 0.00 0.00 0 +ATOM 282 H 1 1 4.246 5.575 1.654 0.00 0.00 0 +ATOM 283 O 1 1 5.429 5.597 5.282 0.00 0.00 0 +ATOM 284 H 1 1 5.474 5.533 6.238 0.00 0.00 0 +ATOM 285 H 1 1 6.172 6.205 5.126 0.00 0.00 0 +ATOM 286 O 1 1 3.131 6.706 4.656 0.00 0.00 0 +ATOM 287 H 1 1 2.927 6.554 3.674 0.00 0.00 0 +ATOM 288 H 1 1 3.975 6.308 4.679 0.00 0.00 0 +END +TITLE Step: 860 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.217 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.474 -6.777 -5.449 0.00 0.00 0 +ATOM 2 H 1 1 -4.770 -6.152 -5.209 0.00 0.00 0 +ATOM 3 H 1 1 -6.323 -6.332 -5.016 0.00 0.00 0 +ATOM 4 O 1 1 -3.606 -5.017 -4.664 0.00 0.00 0 +ATOM 5 H 1 1 -3.483 -4.879 -3.665 0.00 0.00 0 +ATOM 6 H 1 1 -3.738 -4.030 -4.850 0.00 0.00 0 +ATOM 7 O 1 1 -5.224 -6.423 -1.157 0.00 0.00 0 +ATOM 8 H 1 1 -6.162 -6.162 -1.470 0.00 0.00 0 +ATOM 9 H 1 1 -5.425 -6.526 -0.188 0.00 0.00 0 +ATOM 10 O 1 1 -3.138 -5.113 -1.957 0.00 0.00 0 +ATOM 11 H 1 1 -3.876 -5.606 -1.613 0.00 0.00 0 +ATOM 12 H 1 1 -3.237 -4.188 -1.731 0.00 0.00 0 +ATOM 13 O 1 1 -3.683 -2.465 -5.283 0.00 0.00 0 +ATOM 14 H 1 1 -2.803 -2.016 -4.988 0.00 0.00 0 +ATOM 15 H 1 1 -3.677 -2.375 -6.300 0.00 0.00 0 +ATOM 16 O 1 1 -5.849 -0.963 -4.600 0.00 0.00 0 +ATOM 17 H 1 1 -5.058 -1.546 -4.785 0.00 0.00 0 +ATOM 18 H 1 1 -5.871 -1.060 -3.630 0.00 0.00 0 +ATOM 19 O 1 1 -3.618 -2.421 -1.436 0.00 0.00 0 +ATOM 20 H 1 1 -2.782 -2.031 -1.688 0.00 0.00 0 +ATOM 21 H 1 1 -3.545 -2.348 -0.479 0.00 0.00 0 +ATOM 22 O 1 1 -5.845 -1.107 -1.962 0.00 0.00 0 +ATOM 23 H 1 1 -5.010 -1.653 -1.739 0.00 0.00 0 +ATOM 24 H 1 1 -6.559 -1.763 -1.713 0.00 0.00 0 +ATOM 25 O 1 1 -1.200 -6.530 -5.235 0.00 0.00 0 +ATOM 26 H 1 1 -2.039 -6.085 -5.066 0.00 0.00 0 +ATOM 27 H 1 1 -1.063 -6.238 -6.165 0.00 0.00 0 +ATOM 28 O 1 1 1.250 -5.185 -4.761 0.00 0.00 0 +ATOM 29 H 1 1 0.518 -5.770 -4.801 0.00 0.00 0 +ATOM 30 H 1 1 1.353 -5.180 -3.719 0.00 0.00 0 +ATOM 31 O 1 1 -0.887 -6.511 -1.621 0.00 0.00 0 +ATOM 32 H 1 1 -1.676 -5.973 -1.786 0.00 0.00 0 +ATOM 33 H 1 1 -0.936 -6.536 -0.639 0.00 0.00 0 +ATOM 34 O 1 1 1.409 -5.273 -2.082 0.00 0.00 0 +ATOM 35 H 1 1 0.633 -5.864 -1.880 0.00 0.00 0 +ATOM 36 H 1 1 2.180 -5.735 -1.619 0.00 0.00 0 +ATOM 37 O 1 1 1.045 -2.605 -4.945 0.00 0.00 0 +ATOM 38 H 1 1 1.193 -3.594 -4.875 0.00 0.00 0 +ATOM 39 H 1 1 1.063 -2.589 -5.914 0.00 0.00 0 +ATOM 40 O 1 1 -1.414 -1.303 -4.449 0.00 0.00 0 +ATOM 41 H 1 1 -0.535 -1.702 -4.579 0.00 0.00 0 +ATOM 42 H 1 1 -1.379 -1.391 -3.395 0.00 0.00 0 +ATOM 43 O 1 1 1.393 -2.737 -1.293 0.00 0.00 0 +ATOM 44 H 1 1 1.442 -3.643 -1.538 0.00 0.00 0 +ATOM 45 H 1 1 2.280 -2.458 -1.612 0.00 0.00 0 +ATOM 46 O 1 1 -1.129 -1.513 -1.929 0.00 0.00 0 +ATOM 47 H 1 1 -0.233 -1.924 -1.701 0.00 0.00 0 +ATOM 48 H 1 1 -1.161 -0.579 -1.589 0.00 0.00 0 +ATOM 49 O 1 1 3.749 -6.090 -5.465 0.00 0.00 0 +ATOM 50 H 1 1 2.869 -5.837 -5.210 0.00 0.00 0 +ATOM 51 H 1 1 3.642 -6.156 -6.456 0.00 0.00 0 +ATOM 52 O 1 1 6.083 -5.207 -4.603 0.00 0.00 0 +ATOM 53 H 1 1 5.122 -5.474 -4.855 0.00 0.00 0 +ATOM 54 H 1 1 6.005 -4.359 -5.037 0.00 0.00 0 +ATOM 55 O 1 1 3.449 -6.799 -1.249 0.00 0.00 0 +ATOM 56 H 1 1 3.491 -7.688 -1.577 0.00 0.00 0 +ATOM 57 H 1 1 3.387 -6.982 -0.233 0.00 0.00 0 +ATOM 58 O 1 1 6.101 -5.493 -2.031 0.00 0.00 0 +ATOM 59 H 1 1 6.058 -5.308 -3.021 0.00 0.00 0 +ATOM 60 H 1 1 5.241 -5.892 -1.804 0.00 0.00 0 +ATOM 61 O 1 1 5.684 -2.315 -5.673 0.00 0.00 0 +ATOM 62 H 1 1 6.456 -1.804 -5.307 0.00 0.00 0 +ATOM 63 H 1 1 5.013 -1.935 -5.196 0.00 0.00 0 +ATOM 64 O 1 1 3.313 -1.128 -4.589 0.00 0.00 0 +ATOM 65 H 1 1 2.557 -1.792 -4.730 0.00 0.00 0 +ATOM 66 H 1 1 3.465 -1.273 -3.673 0.00 0.00 0 +ATOM 67 O 1 1 6.163 -2.975 -1.127 0.00 0.00 0 +ATOM 68 H 1 1 6.231 -3.854 -1.471 0.00 0.00 0 +ATOM 69 H 1 1 5.664 -3.104 -0.289 0.00 0.00 0 +ATOM 70 O 1 1 3.462 -1.366 -2.065 0.00 0.00 0 +ATOM 71 H 1 1 4.345 -1.617 -1.728 0.00 0.00 0 +ATOM 72 H 1 1 3.368 -0.506 -1.628 0.00 0.00 0 +ATOM 73 O 1 1 -5.891 1.546 -5.280 0.00 0.00 0 +ATOM 74 H 1 1 -5.881 0.618 -4.983 0.00 0.00 0 +ATOM 75 H 1 1 -5.682 1.431 -6.293 0.00 0.00 0 +ATOM 76 O 1 1 -3.453 2.914 -4.355 0.00 0.00 0 +ATOM 77 H 1 1 -4.167 2.601 -4.911 0.00 0.00 0 +ATOM 78 H 1 1 -2.769 2.317 -4.662 0.00 0.00 0 +ATOM 79 O 1 1 -5.779 1.458 -1.166 0.00 0.00 0 +ATOM 80 H 1 1 -5.829 0.568 -1.543 0.00 0.00 0 +ATOM 81 H 1 1 -6.622 1.858 -1.381 0.00 0.00 0 +ATOM 82 O 1 1 -3.177 2.982 -1.824 0.00 0.00 0 +ATOM 83 H 1 1 -3.324 3.162 -2.804 0.00 0.00 0 +ATOM 84 H 1 1 -3.893 2.359 -1.597 0.00 0.00 0 +ATOM 85 O 1 1 -3.138 5.390 -5.030 0.00 0.00 0 +ATOM 86 H 1 1 -3.202 4.383 -4.850 0.00 0.00 0 +ATOM 87 H 1 1 -4.080 5.689 -4.874 0.00 0.00 0 +ATOM 88 O 1 1 -5.441 6.364 -4.638 0.00 0.00 0 +ATOM 89 H 1 1 -5.559 7.295 -4.886 0.00 0.00 0 +ATOM 90 H 1 1 -5.454 6.558 -3.709 0.00 0.00 0 +ATOM 91 O 1 1 -3.111 5.438 -0.900 0.00 0.00 0 +ATOM 92 H 1 1 -3.084 4.491 -1.224 0.00 0.00 0 +ATOM 93 H 1 1 -2.183 5.696 -1.177 0.00 0.00 0 +ATOM 94 O 1 1 -5.492 6.637 -1.952 0.00 0.00 0 +ATOM 95 H 1 1 -5.297 7.558 -1.663 0.00 0.00 0 +ATOM 96 H 1 1 -4.735 6.220 -1.477 0.00 0.00 0 +ATOM 97 O 1 1 -1.514 1.273 -5.313 0.00 0.00 0 +ATOM 98 H 1 1 -1.444 0.349 -4.985 0.00 0.00 0 +ATOM 99 H 1 1 -1.377 1.123 -6.261 0.00 0.00 0 +ATOM 100 O 1 1 1.021 2.548 -4.795 0.00 0.00 0 +ATOM 101 H 1 1 0.113 2.337 -5.010 0.00 0.00 0 +ATOM 102 H 1 1 1.074 3.543 -5.033 0.00 0.00 0 +ATOM 103 O 1 1 -1.106 1.182 -1.355 0.00 0.00 0 +ATOM 104 H 1 1 -1.801 1.893 -1.533 0.00 0.00 0 +ATOM 105 H 1 1 -0.285 1.587 -1.587 0.00 0.00 0 +ATOM 106 O 1 1 1.359 2.323 -2.258 0.00 0.00 0 +ATOM 107 H 1 1 1.313 2.354 -3.221 0.00 0.00 0 +ATOM 108 H 1 1 1.556 3.273 -2.069 0.00 0.00 0 +ATOM 109 O 1 1 1.188 5.233 -5.397 0.00 0.00 0 +ATOM 110 H 1 1 0.492 5.815 -5.127 0.00 0.00 0 +ATOM 111 H 1 1 1.953 5.720 -4.981 0.00 0.00 0 +ATOM 112 O 1 1 -0.945 6.579 -4.542 0.00 0.00 0 +ATOM 113 H 1 1 -1.103 7.622 -4.655 0.00 0.00 0 +ATOM 114 H 1 1 -1.819 6.193 -4.879 0.00 0.00 0 +ATOM 115 O 1 1 1.421 4.958 -1.436 0.00 0.00 0 +ATOM 116 H 1 1 0.554 5.492 -1.630 0.00 0.00 0 +ATOM 117 H 1 1 1.432 5.057 -0.477 0.00 0.00 0 +ATOM 118 O 1 1 -0.531 6.460 -2.042 0.00 0.00 0 +ATOM 119 H 1 1 -0.619 7.385 -1.938 0.00 0.00 0 +ATOM 120 H 1 1 -0.712 6.426 -2.993 0.00 0.00 0 +ATOM 121 O 1 1 3.554 1.320 -5.239 0.00 0.00 0 +ATOM 122 H 1 1 3.534 0.345 -4.986 0.00 0.00 0 +ATOM 123 H 1 1 2.738 1.645 -4.831 0.00 0.00 0 +ATOM 124 O 1 1 5.615 2.991 -4.716 0.00 0.00 0 +ATOM 125 H 1 1 6.434 2.449 -5.008 0.00 0.00 0 +ATOM 126 H 1 1 4.882 2.410 -4.992 0.00 0.00 0 +ATOM 127 O 1 1 3.462 0.970 -1.065 0.00 0.00 0 +ATOM 128 H 1 1 2.623 1.371 -1.424 0.00 0.00 0 +ATOM 129 H 1 1 4.186 1.513 -1.482 0.00 0.00 0 +ATOM 130 O 1 1 5.517 2.451 -2.116 0.00 0.00 0 +ATOM 131 H 1 1 5.624 2.585 -3.043 0.00 0.00 0 +ATOM 132 H 1 1 5.548 3.413 -1.910 0.00 0.00 0 +ATOM 133 O 1 1 5.674 5.441 -5.356 0.00 0.00 0 +ATOM 134 H 1 1 6.516 5.640 -5.006 0.00 0.00 0 +ATOM 135 H 1 1 5.705 4.404 -5.174 0.00 0.00 0 +ATOM 136 O 1 1 3.486 6.829 -4.447 0.00 0.00 0 +ATOM 137 H 1 1 3.627 7.744 -4.785 0.00 0.00 0 +ATOM 138 H 1 1 4.310 6.326 -4.868 0.00 0.00 0 +ATOM 139 O 1 1 5.794 4.970 -1.703 0.00 0.00 0 +ATOM 140 H 1 1 6.532 5.636 -1.733 0.00 0.00 0 +ATOM 141 H 1 1 5.003 5.578 -1.929 0.00 0.00 0 +ATOM 142 O 1 1 3.549 6.412 -2.067 0.00 0.00 0 +ATOM 143 H 1 1 2.726 5.879 -1.792 0.00 0.00 0 +ATOM 144 H 1 1 3.402 6.513 -3.099 0.00 0.00 0 +ATOM 145 O 1 1 -5.689 -6.742 1.366 0.00 0.00 0 +ATOM 146 H 1 1 -6.572 -6.324 1.508 0.00 0.00 0 +ATOM 147 H 1 1 -5.950 -7.636 1.664 0.00 0.00 0 +ATOM 148 O 1 1 -3.471 -5.077 1.572 0.00 0.00 0 +ATOM 149 H 1 1 -4.186 -5.769 1.522 0.00 0.00 0 +ATOM 150 H 1 1 -2.701 -5.617 1.341 0.00 0.00 0 +ATOM 151 O 1 1 -5.253 -6.464 5.146 0.00 0.00 0 +ATOM 152 H 1 1 -5.410 -6.652 6.158 0.00 0.00 0 +ATOM 153 H 1 1 -6.136 -6.102 4.923 0.00 0.00 0 +ATOM 154 O 1 1 -3.207 -5.021 4.328 0.00 0.00 0 +ATOM 155 H 1 1 -3.435 -4.955 3.400 0.00 0.00 0 +ATOM 156 H 1 1 -4.014 -5.439 4.632 0.00 0.00 0 +ATOM 157 O 1 1 -3.558 -2.258 1.239 0.00 0.00 0 +ATOM 158 H 1 1 -3.511 -3.234 1.395 0.00 0.00 0 +ATOM 159 H 1 1 -2.744 -1.916 1.797 0.00 0.00 0 +ATOM 160 O 1 1 -6.051 -1.523 1.952 0.00 0.00 0 +ATOM 161 H 1 1 -5.174 -1.792 1.639 0.00 0.00 0 +ATOM 162 H 1 1 -5.977 -0.575 1.849 0.00 0.00 0 +ATOM 163 O 1 1 -3.480 -2.373 5.249 0.00 0.00 0 +ATOM 164 H 1 1 -3.238 -3.262 4.823 0.00 0.00 0 +ATOM 165 H 1 1 -2.595 -1.961 5.197 0.00 0.00 0 +ATOM 166 O 1 1 -5.929 -1.324 4.698 0.00 0.00 0 +ATOM 167 H 1 1 -5.857 -1.423 3.747 0.00 0.00 0 +ATOM 168 H 1 1 -5.060 -1.760 4.995 0.00 0.00 0 +ATOM 169 O 1 1 -1.089 -6.438 1.021 0.00 0.00 0 +ATOM 170 H 1 1 -0.262 -6.015 1.305 0.00 0.00 0 +ATOM 171 H 1 1 -1.048 -7.303 1.498 0.00 0.00 0 +ATOM 172 O 1 1 1.272 -5.315 1.752 0.00 0.00 0 +ATOM 173 H 1 1 1.198 -5.402 2.748 0.00 0.00 0 +ATOM 174 H 1 1 2.189 -5.802 1.657 0.00 0.00 0 +ATOM 175 O 1 1 -1.078 -6.280 5.246 0.00 0.00 0 +ATOM 176 H 1 1 -1.864 -5.849 4.852 0.00 0.00 0 +ATOM 177 H 1 1 -1.107 -7.265 5.150 0.00 0.00 0 +ATOM 178 O 1 1 1.104 -5.309 4.326 0.00 0.00 0 +ATOM 179 H 1 1 0.232 -5.616 4.726 0.00 0.00 0 +ATOM 180 H 1 1 0.976 -4.420 4.753 0.00 0.00 0 +ATOM 181 O 1 1 0.867 -2.691 1.251 0.00 0.00 0 +ATOM 182 H 1 1 0.960 -2.808 0.225 0.00 0.00 0 +ATOM 183 H 1 1 0.985 -3.646 1.429 0.00 0.00 0 +ATOM 184 O 1 1 -1.284 -1.434 2.146 0.00 0.00 0 +ATOM 185 H 1 1 -0.554 -1.923 1.733 0.00 0.00 0 +ATOM 186 H 1 1 -1.312 -0.502 1.759 0.00 0.00 0 +ATOM 187 O 1 1 1.042 -2.777 5.514 0.00 0.00 0 +ATOM 188 H 1 1 0.227 -2.361 5.168 0.00 0.00 0 +ATOM 189 H 1 1 1.778 -2.183 5.200 0.00 0.00 0 +ATOM 190 O 1 1 -1.156 -1.401 4.710 0.00 0.00 0 +ATOM 191 H 1 1 -1.356 -1.399 3.745 0.00 0.00 0 +ATOM 192 H 1 1 -1.177 -0.435 4.971 0.00 0.00 0 +ATOM 193 O 1 1 3.357 -6.968 1.334 0.00 0.00 0 +ATOM 194 H 1 1 4.262 -6.577 1.657 0.00 0.00 0 +ATOM 195 H 1 1 3.512 -7.932 1.615 0.00 0.00 0 +ATOM 196 O 1 1 5.603 -5.587 2.105 0.00 0.00 0 +ATOM 197 H 1 1 5.787 -5.524 3.044 0.00 0.00 0 +ATOM 198 H 1 1 5.374 -4.677 1.839 0.00 0.00 0 +ATOM 199 O 1 1 3.401 -6.341 5.127 0.00 0.00 0 +ATOM 200 H 1 1 2.498 -5.959 4.797 0.00 0.00 0 +ATOM 201 H 1 1 3.121 -7.299 4.909 0.00 0.00 0 +ATOM 202 O 1 1 5.843 -5.266 4.826 0.00 0.00 0 +ATOM 203 H 1 1 4.926 -5.725 4.972 0.00 0.00 0 +ATOM 204 H 1 1 5.575 -4.341 4.944 0.00 0.00 0 +ATOM 205 O 1 1 5.143 -3.005 1.406 0.00 0.00 0 +ATOM 206 H 1 1 5.933 -2.407 1.697 0.00 0.00 0 +ATOM 207 H 1 1 4.285 -2.442 1.533 0.00 0.00 0 +ATOM 208 O 1 1 3.088 -1.437 1.970 0.00 0.00 0 +ATOM 209 H 1 1 2.226 -1.816 1.687 0.00 0.00 0 +ATOM 210 H 1 1 3.037 -1.512 2.971 0.00 0.00 0 +ATOM 211 O 1 1 5.288 -2.541 5.084 0.00 0.00 0 +ATOM 212 H 1 1 5.404 -2.392 6.056 0.00 0.00 0 +ATOM 213 H 1 1 6.166 -2.148 4.902 0.00 0.00 0 +ATOM 214 O 1 1 2.950 -1.164 4.606 0.00 0.00 0 +ATOM 215 H 1 1 3.804 -1.544 4.768 0.00 0.00 0 +ATOM 216 H 1 1 3.052 -0.243 4.838 0.00 0.00 0 +ATOM 217 O 1 1 -5.589 1.091 1.471 0.00 0.00 0 +ATOM 218 H 1 1 -5.640 1.229 0.448 0.00 0.00 0 +ATOM 219 H 1 1 -6.424 1.726 1.629 0.00 0.00 0 +ATOM 220 O 1 1 -3.416 2.377 2.210 0.00 0.00 0 +ATOM 221 H 1 1 -4.193 1.810 1.938 0.00 0.00 0 +ATOM 222 H 1 1 -2.684 1.855 1.797 0.00 0.00 0 +ATOM 223 O 1 1 -5.655 1.189 5.320 0.00 0.00 0 +ATOM 224 H 1 1 -5.736 0.271 4.911 0.00 0.00 0 +ATOM 225 H 1 1 -6.549 1.505 5.181 0.00 0.00 0 +ATOM 226 O 1 1 -3.625 2.958 4.902 0.00 0.00 0 +ATOM 227 H 1 1 -3.482 2.762 3.935 0.00 0.00 0 +ATOM 228 H 1 1 -4.415 2.458 5.079 0.00 0.00 0 +ATOM 229 O 1 1 -3.390 5.218 1.795 0.00 0.00 0 +ATOM 230 H 1 1 -3.193 5.100 0.871 0.00 0.00 0 +ATOM 231 H 1 1 -3.491 4.254 2.043 0.00 0.00 0 +ATOM 232 O 1 1 -5.956 6.219 2.073 0.00 0.00 0 +ATOM 233 H 1 1 -5.045 5.833 1.936 0.00 0.00 0 +ATOM 234 H 1 1 -5.785 6.363 3.057 0.00 0.00 0 +ATOM 235 O 1 1 -3.209 5.418 5.587 0.00 0.00 0 +ATOM 236 H 1 1 -3.212 5.340 6.625 0.00 0.00 0 +ATOM 237 H 1 1 -3.344 4.433 5.323 0.00 0.00 0 +ATOM 238 O 1 1 -5.464 6.642 4.686 0.00 0.00 0 +ATOM 239 H 1 1 -5.327 7.602 4.795 0.00 0.00 0 +ATOM 240 H 1 1 -4.714 6.254 5.114 0.00 0.00 0 +ATOM 241 O 1 1 -1.369 0.999 1.296 0.00 0.00 0 +ATOM 242 H 1 1 -1.400 0.923 0.326 0.00 0.00 0 +ATOM 243 H 1 1 -0.490 1.563 1.382 0.00 0.00 0 +ATOM 244 O 1 1 0.964 2.326 1.891 0.00 0.00 0 +ATOM 245 H 1 1 0.930 2.190 2.840 0.00 0.00 0 +ATOM 246 H 1 1 1.808 1.776 1.752 0.00 0.00 0 +ATOM 247 O 1 1 -1.245 1.366 5.319 0.00 0.00 0 +ATOM 248 H 1 1 -1.801 2.087 5.011 0.00 0.00 0 +ATOM 249 H 1 1 -0.337 1.712 4.973 0.00 0.00 0 +ATOM 250 O 1 1 0.881 2.391 4.518 0.00 0.00 0 +ATOM 251 H 1 1 0.968 3.394 4.587 0.00 0.00 0 +ATOM 252 H 1 1 1.782 2.212 4.913 0.00 0.00 0 +ATOM 253 O 1 1 1.162 5.000 1.207 0.00 0.00 0 +ATOM 254 H 1 1 1.022 4.100 1.552 0.00 0.00 0 +ATOM 255 H 1 1 0.330 5.480 1.469 0.00 0.00 0 +ATOM 256 O 1 1 -1.110 6.671 2.055 0.00 0.00 0 +ATOM 257 H 1 1 -2.035 6.249 1.981 0.00 0.00 0 +ATOM 258 H 1 1 -1.096 6.783 3.016 0.00 0.00 0 +ATOM 259 O 1 1 1.031 5.082 5.164 0.00 0.00 0 +ATOM 260 H 1 1 1.037 5.076 6.167 0.00 0.00 0 +ATOM 261 H 1 1 1.635 5.816 4.996 0.00 0.00 0 +ATOM 262 O 1 1 -1.229 6.859 4.757 0.00 0.00 0 +ATOM 263 H 1 1 -2.079 6.392 5.118 0.00 0.00 0 +ATOM 264 H 1 1 -0.555 6.174 5.112 0.00 0.00 0 +ATOM 265 O 1 1 3.559 1.143 1.499 0.00 0.00 0 +ATOM 266 H 1 1 3.536 1.047 0.477 0.00 0.00 0 +ATOM 267 H 1 1 3.578 0.183 1.717 0.00 0.00 0 +ATOM 268 O 1 1 5.763 2.505 1.832 0.00 0.00 0 +ATOM 269 H 1 1 4.894 2.017 1.685 0.00 0.00 0 +ATOM 270 H 1 1 5.501 3.400 1.450 0.00 0.00 0 +ATOM 271 O 1 1 3.193 1.959 5.377 0.00 0.00 0 +ATOM 272 H 1 1 3.435 1.700 6.325 0.00 0.00 0 +ATOM 273 H 1 1 4.040 2.284 5.017 0.00 0.00 0 +ATOM 274 O 1 1 5.657 2.717 4.680 0.00 0.00 0 +ATOM 275 H 1 1 5.741 2.758 3.720 0.00 0.00 0 +ATOM 276 H 1 1 5.565 3.694 4.818 0.00 0.00 0 +ATOM 277 O 1 1 5.628 4.856 0.990 0.00 0.00 0 +ATOM 278 H 1 1 5.773 4.837 0.069 0.00 0.00 0 +ATOM 279 H 1 1 6.335 5.440 1.352 0.00 0.00 0 +ATOM 280 O 1 1 3.533 6.134 2.007 0.00 0.00 0 +ATOM 281 H 1 1 2.821 5.605 1.601 0.00 0.00 0 +ATOM 282 H 1 1 4.265 5.591 1.645 0.00 0.00 0 +ATOM 283 O 1 1 5.423 5.582 5.270 0.00 0.00 0 +ATOM 284 H 1 1 5.498 5.538 6.265 0.00 0.00 0 +ATOM 285 H 1 1 6.153 6.194 5.076 0.00 0.00 0 +ATOM 286 O 1 1 3.125 6.724 4.648 0.00 0.00 0 +ATOM 287 H 1 1 2.979 6.518 3.672 0.00 0.00 0 +ATOM 288 H 1 1 4.012 6.277 4.732 0.00 0.00 0 +END +TITLE Step: 870 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.189 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.482 -6.776 -5.431 0.00 0.00 0 +ATOM 2 H 1 1 -4.760 -6.164 -5.145 0.00 0.00 0 +ATOM 3 H 1 1 -6.303 -6.373 -4.974 0.00 0.00 0 +ATOM 4 O 1 1 -3.613 -5.030 -4.648 0.00 0.00 0 +ATOM 5 H 1 1 -3.421 -4.978 -3.684 0.00 0.00 0 +ATOM 6 H 1 1 -3.744 -4.071 -4.826 0.00 0.00 0 +ATOM 7 O 1 1 -5.224 -6.438 -1.144 0.00 0.00 0 +ATOM 8 H 1 1 -6.133 -6.153 -1.489 0.00 0.00 0 +ATOM 9 H 1 1 -5.434 -6.553 -0.132 0.00 0.00 0 +ATOM 10 O 1 1 -3.119 -5.122 -1.960 0.00 0.00 0 +ATOM 11 H 1 1 -3.950 -5.618 -1.624 0.00 0.00 0 +ATOM 12 H 1 1 -3.295 -4.205 -1.714 0.00 0.00 0 +ATOM 13 O 1 1 -3.683 -2.461 -5.272 0.00 0.00 0 +ATOM 14 H 1 1 -2.817 -2.064 -5.029 0.00 0.00 0 +ATOM 15 H 1 1 -3.657 -2.301 -6.261 0.00 0.00 0 +ATOM 16 O 1 1 -5.838 -0.971 -4.584 0.00 0.00 0 +ATOM 17 H 1 1 -5.093 -1.531 -4.761 0.00 0.00 0 +ATOM 18 H 1 1 -5.935 -1.034 -3.597 0.00 0.00 0 +ATOM 19 O 1 1 -3.617 -2.421 -1.439 0.00 0.00 0 +ATOM 20 H 1 1 -2.754 -2.047 -1.639 0.00 0.00 0 +ATOM 21 H 1 1 -3.492 -2.374 -0.445 0.00 0.00 0 +ATOM 22 O 1 1 -5.845 -1.122 -1.965 0.00 0.00 0 +ATOM 23 H 1 1 -4.975 -1.637 -1.706 0.00 0.00 0 +ATOM 24 H 1 1 -6.565 -1.745 -1.709 0.00 0.00 0 +ATOM 25 O 1 1 -1.187 -6.526 -5.208 0.00 0.00 0 +ATOM 26 H 1 1 -2.032 -6.106 -5.047 0.00 0.00 0 +ATOM 27 H 1 1 -1.079 -6.207 -6.151 0.00 0.00 0 +ATOM 28 O 1 1 1.261 -5.171 -4.756 0.00 0.00 0 +ATOM 29 H 1 1 0.515 -5.807 -4.722 0.00 0.00 0 +ATOM 30 H 1 1 1.357 -5.180 -3.799 0.00 0.00 0 +ATOM 31 O 1 1 -0.876 -6.501 -1.636 0.00 0.00 0 +ATOM 32 H 1 1 -1.676 -5.909 -1.796 0.00 0.00 0 +ATOM 33 H 1 1 -0.922 -6.546 -0.603 0.00 0.00 0 +ATOM 34 O 1 1 1.410 -5.276 -2.081 0.00 0.00 0 +ATOM 35 H 1 1 0.620 -5.831 -1.876 0.00 0.00 0 +ATOM 36 H 1 1 2.113 -5.799 -1.652 0.00 0.00 0 +ATOM 37 O 1 1 1.035 -2.611 -4.927 0.00 0.00 0 +ATOM 38 H 1 1 1.170 -3.561 -4.844 0.00 0.00 0 +ATOM 39 H 1 1 1.109 -2.576 -5.905 0.00 0.00 0 +ATOM 40 O 1 1 -1.414 -1.321 -4.445 0.00 0.00 0 +ATOM 41 H 1 1 -0.494 -1.740 -4.514 0.00 0.00 0 +ATOM 42 H 1 1 -1.420 -1.429 -3.441 0.00 0.00 0 +ATOM 43 O 1 1 1.382 -2.726 -1.286 0.00 0.00 0 +ATOM 44 H 1 1 1.433 -3.699 -1.592 0.00 0.00 0 +ATOM 45 H 1 1 2.279 -2.443 -1.624 0.00 0.00 0 +ATOM 46 O 1 1 -1.133 -1.509 -1.930 0.00 0.00 0 +ATOM 47 H 1 1 -0.289 -1.924 -1.730 0.00 0.00 0 +ATOM 48 H 1 1 -1.131 -0.572 -1.572 0.00 0.00 0 +ATOM 49 O 1 1 3.769 -6.080 -5.439 0.00 0.00 0 +ATOM 50 H 1 1 2.827 -5.811 -5.203 0.00 0.00 0 +ATOM 51 H 1 1 3.658 -6.162 -6.483 0.00 0.00 0 +ATOM 52 O 1 1 6.073 -5.190 -4.595 0.00 0.00 0 +ATOM 53 H 1 1 5.110 -5.470 -4.820 0.00 0.00 0 +ATOM 54 H 1 1 6.041 -4.385 -5.092 0.00 0.00 0 +ATOM 55 O 1 1 3.466 -6.797 -1.250 0.00 0.00 0 +ATOM 56 H 1 1 3.453 -7.699 -1.609 0.00 0.00 0 +ATOM 57 H 1 1 3.395 -6.972 -0.275 0.00 0.00 0 +ATOM 58 O 1 1 6.090 -5.480 -2.032 0.00 0.00 0 +ATOM 59 H 1 1 6.058 -5.319 -2.995 0.00 0.00 0 +ATOM 60 H 1 1 5.298 -5.941 -1.854 0.00 0.00 0 +ATOM 61 O 1 1 5.689 -2.324 -5.648 0.00 0.00 0 +ATOM 62 H 1 1 6.469 -1.844 -5.329 0.00 0.00 0 +ATOM 63 H 1 1 4.917 -1.879 -5.244 0.00 0.00 0 +ATOM 64 O 1 1 3.311 -1.134 -4.586 0.00 0.00 0 +ATOM 65 H 1 1 2.534 -1.715 -4.690 0.00 0.00 0 +ATOM 66 H 1 1 3.408 -1.308 -3.656 0.00 0.00 0 +ATOM 67 O 1 1 6.147 -2.984 -1.127 0.00 0.00 0 +ATOM 68 H 1 1 6.308 -3.899 -1.486 0.00 0.00 0 +ATOM 69 H 1 1 5.719 -3.134 -0.339 0.00 0.00 0 +ATOM 70 O 1 1 3.453 -1.358 -2.055 0.00 0.00 0 +ATOM 71 H 1 1 4.348 -1.642 -1.712 0.00 0.00 0 +ATOM 72 H 1 1 3.383 -0.459 -1.614 0.00 0.00 0 +ATOM 73 O 1 1 -5.883 1.552 -5.262 0.00 0.00 0 +ATOM 74 H 1 1 -5.906 0.587 -4.965 0.00 0.00 0 +ATOM 75 H 1 1 -5.713 1.382 -6.252 0.00 0.00 0 +ATOM 76 O 1 1 -3.465 2.913 -4.348 0.00 0.00 0 +ATOM 77 H 1 1 -4.134 2.578 -4.905 0.00 0.00 0 +ATOM 78 H 1 1 -2.711 2.327 -4.642 0.00 0.00 0 +ATOM 79 O 1 1 -5.755 1.446 -1.171 0.00 0.00 0 +ATOM 80 H 1 1 -5.841 0.510 -1.505 0.00 0.00 0 +ATOM 81 H 1 1 -6.651 1.861 -1.346 0.00 0.00 0 +ATOM 82 O 1 1 -3.184 2.965 -1.830 0.00 0.00 0 +ATOM 83 H 1 1 -3.360 3.146 -2.780 0.00 0.00 0 +ATOM 84 H 1 1 -3.880 2.364 -1.531 0.00 0.00 0 +ATOM 85 O 1 1 -3.132 5.401 -5.021 0.00 0.00 0 +ATOM 86 H 1 1 -3.216 4.425 -4.833 0.00 0.00 0 +ATOM 87 H 1 1 -4.045 5.742 -4.879 0.00 0.00 0 +ATOM 88 O 1 1 -5.430 6.378 -4.613 0.00 0.00 0 +ATOM 89 H 1 1 -5.502 7.337 -4.858 0.00 0.00 0 +ATOM 90 H 1 1 -5.419 6.516 -3.634 0.00 0.00 0 +ATOM 91 O 1 1 -3.117 5.447 -0.900 0.00 0.00 0 +ATOM 92 H 1 1 -3.088 4.478 -1.213 0.00 0.00 0 +ATOM 93 H 1 1 -2.204 5.699 -1.147 0.00 0.00 0 +ATOM 94 O 1 1 -5.500 6.633 -1.941 0.00 0.00 0 +ATOM 95 H 1 1 -5.306 7.570 -1.694 0.00 0.00 0 +ATOM 96 H 1 1 -4.784 6.200 -1.436 0.00 0.00 0 +ATOM 97 O 1 1 -1.512 1.267 -5.305 0.00 0.00 0 +ATOM 98 H 1 1 -1.496 0.330 -4.955 0.00 0.00 0 +ATOM 99 H 1 1 -1.339 1.113 -6.274 0.00 0.00 0 +ATOM 100 O 1 1 1.042 2.551 -4.767 0.00 0.00 0 +ATOM 101 H 1 1 0.083 2.366 -5.034 0.00 0.00 0 +ATOM 102 H 1 1 1.075 3.527 -5.031 0.00 0.00 0 +ATOM 103 O 1 1 -1.113 1.179 -1.337 0.00 0.00 0 +ATOM 104 H 1 1 -1.796 1.870 -1.553 0.00 0.00 0 +ATOM 105 H 1 1 -0.260 1.638 -1.610 0.00 0.00 0 +ATOM 106 O 1 1 1.354 2.333 -2.258 0.00 0.00 0 +ATOM 107 H 1 1 1.335 2.369 -3.318 0.00 0.00 0 +ATOM 108 H 1 1 1.611 3.235 -2.115 0.00 0.00 0 +ATOM 109 O 1 1 1.186 5.241 -5.395 0.00 0.00 0 +ATOM 110 H 1 1 0.448 5.823 -5.054 0.00 0.00 0 +ATOM 111 H 1 1 1.895 5.690 -4.990 0.00 0.00 0 +ATOM 112 O 1 1 -0.943 6.581 -4.549 0.00 0.00 0 +ATOM 113 H 1 1 -1.054 7.570 -4.670 0.00 0.00 0 +ATOM 114 H 1 1 -1.775 6.151 -4.825 0.00 0.00 0 +ATOM 115 O 1 1 1.425 4.965 -1.437 0.00 0.00 0 +ATOM 116 H 1 1 0.602 5.513 -1.649 0.00 0.00 0 +ATOM 117 H 1 1 1.389 5.054 -0.443 0.00 0.00 0 +ATOM 118 O 1 1 -0.535 6.465 -2.030 0.00 0.00 0 +ATOM 119 H 1 1 -0.651 7.465 -1.948 0.00 0.00 0 +ATOM 120 H 1 1 -0.778 6.414 -2.980 0.00 0.00 0 +ATOM 121 O 1 1 3.555 1.330 -5.228 0.00 0.00 0 +ATOM 122 H 1 1 3.523 0.331 -4.949 0.00 0.00 0 +ATOM 123 H 1 1 2.720 1.617 -4.878 0.00 0.00 0 +ATOM 124 O 1 1 5.611 2.979 -4.717 0.00 0.00 0 +ATOM 125 H 1 1 6.434 2.467 -5.036 0.00 0.00 0 +ATOM 126 H 1 1 4.872 2.433 -5.066 0.00 0.00 0 +ATOM 127 O 1 1 3.471 0.968 -1.080 0.00 0.00 0 +ATOM 128 H 1 1 2.627 1.338 -1.429 0.00 0.00 0 +ATOM 129 H 1 1 4.181 1.543 -1.468 0.00 0.00 0 +ATOM 130 O 1 1 5.530 2.446 -2.111 0.00 0.00 0 +ATOM 131 H 1 1 5.602 2.628 -3.082 0.00 0.00 0 +ATOM 132 H 1 1 5.554 3.455 -1.917 0.00 0.00 0 +ATOM 133 O 1 1 5.674 5.449 -5.350 0.00 0.00 0 +ATOM 134 H 1 1 6.563 5.613 -4.981 0.00 0.00 0 +ATOM 135 H 1 1 5.740 4.456 -5.144 0.00 0.00 0 +ATOM 136 O 1 1 3.495 6.828 -4.440 0.00 0.00 0 +ATOM 137 H 1 1 3.568 7.737 -4.787 0.00 0.00 0 +ATOM 138 H 1 1 4.233 6.339 -4.844 0.00 0.00 0 +ATOM 139 O 1 1 5.789 4.963 -1.713 0.00 0.00 0 +ATOM 140 H 1 1 6.484 5.669 -1.646 0.00 0.00 0 +ATOM 141 H 1 1 5.022 5.533 -1.959 0.00 0.00 0 +ATOM 142 O 1 1 3.551 6.419 -2.044 0.00 0.00 0 +ATOM 143 H 1 1 2.745 5.844 -1.855 0.00 0.00 0 +ATOM 144 H 1 1 3.414 6.533 -3.071 0.00 0.00 0 +ATOM 145 O 1 1 -5.694 -6.735 1.381 0.00 0.00 0 +ATOM 146 H 1 1 -6.584 -6.278 1.492 0.00 0.00 0 +ATOM 147 H 1 1 -5.938 -7.661 1.723 0.00 0.00 0 +ATOM 148 O 1 1 -3.478 -5.086 1.574 0.00 0.00 0 +ATOM 149 H 1 1 -4.159 -5.728 1.540 0.00 0.00 0 +ATOM 150 H 1 1 -2.728 -5.643 1.288 0.00 0.00 0 +ATOM 151 O 1 1 -5.246 -6.462 5.136 0.00 0.00 0 +ATOM 152 H 1 1 -5.383 -6.616 6.110 0.00 0.00 0 +ATOM 153 H 1 1 -6.163 -6.047 4.967 0.00 0.00 0 +ATOM 154 O 1 1 -3.214 -5.025 4.324 0.00 0.00 0 +ATOM 155 H 1 1 -3.407 -4.931 3.387 0.00 0.00 0 +ATOM 156 H 1 1 -4.045 -5.550 4.622 0.00 0.00 0 +ATOM 157 O 1 1 -3.572 -2.267 1.248 0.00 0.00 0 +ATOM 158 H 1 1 -3.432 -3.241 1.389 0.00 0.00 0 +ATOM 159 H 1 1 -2.759 -1.977 1.707 0.00 0.00 0 +ATOM 160 O 1 1 -6.061 -1.527 1.972 0.00 0.00 0 +ATOM 161 H 1 1 -5.215 -1.800 1.642 0.00 0.00 0 +ATOM 162 H 1 1 -5.958 -0.544 1.949 0.00 0.00 0 +ATOM 163 O 1 1 -3.497 -2.386 5.231 0.00 0.00 0 +ATOM 164 H 1 1 -3.240 -3.281 4.841 0.00 0.00 0 +ATOM 165 H 1 1 -2.600 -2.002 5.248 0.00 0.00 0 +ATOM 166 O 1 1 -5.931 -1.307 4.686 0.00 0.00 0 +ATOM 167 H 1 1 -5.825 -1.448 3.723 0.00 0.00 0 +ATOM 168 H 1 1 -5.089 -1.764 4.961 0.00 0.00 0 +ATOM 169 O 1 1 -1.077 -6.428 0.999 0.00 0.00 0 +ATOM 170 H 1 1 -0.218 -6.021 1.279 0.00 0.00 0 +ATOM 171 H 1 1 -1.033 -7.251 1.451 0.00 0.00 0 +ATOM 172 O 1 1 1.280 -5.319 1.753 0.00 0.00 0 +ATOM 173 H 1 1 1.216 -5.357 2.764 0.00 0.00 0 +ATOM 174 H 1 1 2.139 -5.747 1.632 0.00 0.00 0 +ATOM 175 O 1 1 -1.072 -6.264 5.238 0.00 0.00 0 +ATOM 176 H 1 1 -1.914 -5.934 4.826 0.00 0.00 0 +ATOM 177 H 1 1 -1.079 -7.304 5.092 0.00 0.00 0 +ATOM 178 O 1 1 1.109 -5.317 4.302 0.00 0.00 0 +ATOM 179 H 1 1 0.270 -5.656 4.689 0.00 0.00 0 +ATOM 180 H 1 1 1.054 -4.440 4.754 0.00 0.00 0 +ATOM 181 O 1 1 0.870 -2.699 1.246 0.00 0.00 0 +ATOM 182 H 1 1 0.999 -2.832 0.252 0.00 0.00 0 +ATOM 183 H 1 1 0.899 -3.649 1.399 0.00 0.00 0 +ATOM 184 O 1 1 -1.270 -1.434 2.139 0.00 0.00 0 +ATOM 185 H 1 1 -0.589 -1.901 1.658 0.00 0.00 0 +ATOM 186 H 1 1 -1.277 -0.505 1.805 0.00 0.00 0 +ATOM 187 O 1 1 1.051 -2.775 5.503 0.00 0.00 0 +ATOM 188 H 1 1 0.197 -2.314 5.150 0.00 0.00 0 +ATOM 189 H 1 1 1.798 -2.174 5.149 0.00 0.00 0 +ATOM 190 O 1 1 -1.153 -1.394 4.703 0.00 0.00 0 +ATOM 191 H 1 1 -1.406 -1.413 3.741 0.00 0.00 0 +ATOM 192 H 1 1 -1.120 -0.440 4.947 0.00 0.00 0 +ATOM 193 O 1 1 3.357 -6.974 1.335 0.00 0.00 0 +ATOM 194 H 1 1 4.225 -6.561 1.575 0.00 0.00 0 +ATOM 195 H 1 1 3.491 -7.890 1.612 0.00 0.00 0 +ATOM 196 O 1 1 5.604 -5.591 2.099 0.00 0.00 0 +ATOM 197 H 1 1 5.756 -5.480 3.057 0.00 0.00 0 +ATOM 198 H 1 1 5.382 -4.644 1.871 0.00 0.00 0 +ATOM 199 O 1 1 3.393 -6.348 5.114 0.00 0.00 0 +ATOM 200 H 1 1 2.537 -6.027 4.732 0.00 0.00 0 +ATOM 201 H 1 1 3.103 -7.292 4.904 0.00 0.00 0 +ATOM 202 O 1 1 5.857 -5.265 4.809 0.00 0.00 0 +ATOM 203 H 1 1 5.019 -5.722 4.989 0.00 0.00 0 +ATOM 204 H 1 1 5.556 -4.290 4.902 0.00 0.00 0 +ATOM 205 O 1 1 5.148 -3.000 1.407 0.00 0.00 0 +ATOM 206 H 1 1 5.951 -2.515 1.733 0.00 0.00 0 +ATOM 207 H 1 1 4.298 -2.475 1.620 0.00 0.00 0 +ATOM 208 O 1 1 3.084 -1.442 1.974 0.00 0.00 0 +ATOM 209 H 1 1 2.207 -1.788 1.731 0.00 0.00 0 +ATOM 210 H 1 1 2.996 -1.497 2.947 0.00 0.00 0 +ATOM 211 O 1 1 5.287 -2.540 5.067 0.00 0.00 0 +ATOM 212 H 1 1 5.415 -2.425 6.064 0.00 0.00 0 +ATOM 213 H 1 1 6.210 -2.167 4.826 0.00 0.00 0 +ATOM 214 O 1 1 2.956 -1.172 4.593 0.00 0.00 0 +ATOM 215 H 1 1 3.863 -1.527 4.743 0.00 0.00 0 +ATOM 216 H 1 1 3.048 -0.250 4.841 0.00 0.00 0 +ATOM 217 O 1 1 -5.600 1.109 1.461 0.00 0.00 0 +ATOM 218 H 1 1 -5.613 1.231 0.504 0.00 0.00 0 +ATOM 219 H 1 1 -6.372 1.648 1.597 0.00 0.00 0 +ATOM 220 O 1 1 -3.417 2.373 2.212 0.00 0.00 0 +ATOM 221 H 1 1 -4.214 1.809 1.935 0.00 0.00 0 +ATOM 222 H 1 1 -2.681 1.882 1.756 0.00 0.00 0 +ATOM 223 O 1 1 -5.657 1.199 5.307 0.00 0.00 0 +ATOM 224 H 1 1 -5.746 0.297 4.925 0.00 0.00 0 +ATOM 225 H 1 1 -6.592 1.524 5.172 0.00 0.00 0 +ATOM 226 O 1 1 -3.624 2.958 4.908 0.00 0.00 0 +ATOM 227 H 1 1 -3.496 2.701 3.915 0.00 0.00 0 +ATOM 228 H 1 1 -4.478 2.392 5.080 0.00 0.00 0 +ATOM 229 O 1 1 -3.403 5.217 1.784 0.00 0.00 0 +ATOM 230 H 1 1 -3.162 5.095 0.858 0.00 0.00 0 +ATOM 231 H 1 1 -3.476 4.250 1.969 0.00 0.00 0 +ATOM 232 O 1 1 -5.955 6.224 2.069 0.00 0.00 0 +ATOM 233 H 1 1 -5.052 5.891 1.900 0.00 0.00 0 +ATOM 234 H 1 1 -5.772 6.314 3.001 0.00 0.00 0 +ATOM 235 O 1 1 -3.220 5.406 5.582 0.00 0.00 0 +ATOM 236 H 1 1 -3.247 5.276 6.527 0.00 0.00 0 +ATOM 237 H 1 1 -3.370 4.458 5.303 0.00 0.00 0 +ATOM 238 O 1 1 -5.467 6.629 4.667 0.00 0.00 0 +ATOM 239 H 1 1 -5.308 7.670 4.787 0.00 0.00 0 +ATOM 240 H 1 1 -4.673 6.272 5.063 0.00 0.00 0 +ATOM 241 O 1 1 -1.373 1.008 1.290 0.00 0.00 0 +ATOM 242 H 1 1 -1.389 0.944 0.303 0.00 0.00 0 +ATOM 243 H 1 1 -0.497 1.603 1.347 0.00 0.00 0 +ATOM 244 O 1 1 0.978 2.320 1.889 0.00 0.00 0 +ATOM 245 H 1 1 0.931 2.215 2.858 0.00 0.00 0 +ATOM 246 H 1 1 1.749 1.770 1.739 0.00 0.00 0 +ATOM 247 O 1 1 -1.247 1.361 5.320 0.00 0.00 0 +ATOM 248 H 1 1 -1.788 2.134 5.027 0.00 0.00 0 +ATOM 249 H 1 1 -0.312 1.680 4.933 0.00 0.00 0 +ATOM 250 O 1 1 0.878 2.398 4.503 0.00 0.00 0 +ATOM 251 H 1 1 1.005 3.349 4.557 0.00 0.00 0 +ATOM 252 H 1 1 1.791 2.214 4.888 0.00 0.00 0 +ATOM 253 O 1 1 1.161 4.999 1.188 0.00 0.00 0 +ATOM 254 H 1 1 1.056 4.101 1.568 0.00 0.00 0 +ATOM 255 H 1 1 0.343 5.405 1.486 0.00 0.00 0 +ATOM 256 O 1 1 -1.097 6.670 2.048 0.00 0.00 0 +ATOM 257 H 1 1 -2.007 6.320 1.930 0.00 0.00 0 +ATOM 258 H 1 1 -1.078 6.848 2.965 0.00 0.00 0 +ATOM 259 O 1 1 1.011 5.075 5.156 0.00 0.00 0 +ATOM 260 H 1 1 0.998 5.085 6.167 0.00 0.00 0 +ATOM 261 H 1 1 1.632 5.861 5.000 0.00 0.00 0 +ATOM 262 O 1 1 -1.229 6.865 4.756 0.00 0.00 0 +ATOM 263 H 1 1 -2.058 6.468 5.094 0.00 0.00 0 +ATOM 264 H 1 1 -0.633 6.172 5.076 0.00 0.00 0 +ATOM 265 O 1 1 3.552 1.138 1.503 0.00 0.00 0 +ATOM 266 H 1 1 3.481 1.080 0.544 0.00 0.00 0 +ATOM 267 H 1 1 3.540 0.096 1.674 0.00 0.00 0 +ATOM 268 O 1 1 5.763 2.505 1.814 0.00 0.00 0 +ATOM 269 H 1 1 4.889 1.992 1.708 0.00 0.00 0 +ATOM 270 H 1 1 5.476 3.425 1.462 0.00 0.00 0 +ATOM 271 O 1 1 3.182 1.960 5.377 0.00 0.00 0 +ATOM 272 H 1 1 3.404 1.702 6.345 0.00 0.00 0 +ATOM 273 H 1 1 4.112 2.266 5.027 0.00 0.00 0 +ATOM 274 O 1 1 5.649 2.729 4.663 0.00 0.00 0 +ATOM 275 H 1 1 5.789 2.724 3.706 0.00 0.00 0 +ATOM 276 H 1 1 5.584 3.675 4.820 0.00 0.00 0 +ATOM 277 O 1 1 5.626 4.861 0.993 0.00 0.00 0 +ATOM 278 H 1 1 5.778 4.853 0.037 0.00 0.00 0 +ATOM 279 H 1 1 6.365 5.451 1.369 0.00 0.00 0 +ATOM 280 O 1 1 3.527 6.146 2.014 0.00 0.00 0 +ATOM 281 H 1 1 2.706 5.611 1.621 0.00 0.00 0 +ATOM 282 H 1 1 4.298 5.610 1.641 0.00 0.00 0 +ATOM 283 O 1 1 5.418 5.570 5.256 0.00 0.00 0 +ATOM 284 H 1 1 5.526 5.543 6.271 0.00 0.00 0 +ATOM 285 H 1 1 6.149 6.162 5.026 0.00 0.00 0 +ATOM 286 O 1 1 3.116 6.741 4.635 0.00 0.00 0 +ATOM 287 H 1 1 3.077 6.491 3.715 0.00 0.00 0 +ATOM 288 H 1 1 4.044 6.241 4.818 0.00 0.00 0 +END +TITLE Step: 880 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.159 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.494 -6.778 -5.412 0.00 0.00 0 +ATOM 2 H 1 1 -4.757 -6.149 -5.069 0.00 0.00 0 +ATOM 3 H 1 1 -6.223 -6.399 -4.958 0.00 0.00 0 +ATOM 4 O 1 1 -3.619 -5.048 -4.629 0.00 0.00 0 +ATOM 5 H 1 1 -3.344 -5.080 -3.711 0.00 0.00 0 +ATOM 6 H 1 1 -3.727 -4.103 -4.820 0.00 0.00 0 +ATOM 7 O 1 1 -5.227 -6.455 -1.127 0.00 0.00 0 +ATOM 8 H 1 1 -6.079 -6.121 -1.485 0.00 0.00 0 +ATOM 9 H 1 1 -5.424 -6.563 -0.136 0.00 0.00 0 +ATOM 10 O 1 1 -3.104 -5.133 -1.964 0.00 0.00 0 +ATOM 11 H 1 1 -3.999 -5.604 -1.629 0.00 0.00 0 +ATOM 12 H 1 1 -3.380 -4.212 -1.687 0.00 0.00 0 +ATOM 13 O 1 1 -3.686 -2.455 -5.262 0.00 0.00 0 +ATOM 14 H 1 1 -2.827 -2.091 -5.053 0.00 0.00 0 +ATOM 15 H 1 1 -3.639 -2.240 -6.193 0.00 0.00 0 +ATOM 16 O 1 1 -5.832 -0.979 -4.567 0.00 0.00 0 +ATOM 17 H 1 1 -5.061 -1.556 -4.734 0.00 0.00 0 +ATOM 18 H 1 1 -5.966 -1.009 -3.561 0.00 0.00 0 +ATOM 19 O 1 1 -3.616 -2.419 -1.436 0.00 0.00 0 +ATOM 20 H 1 1 -2.696 -2.055 -1.616 0.00 0.00 0 +ATOM 21 H 1 1 -3.480 -2.391 -0.436 0.00 0.00 0 +ATOM 22 O 1 1 -5.842 -1.135 -1.970 0.00 0.00 0 +ATOM 23 H 1 1 -5.022 -1.601 -1.689 0.00 0.00 0 +ATOM 24 H 1 1 -6.544 -1.767 -1.665 0.00 0.00 0 +ATOM 25 O 1 1 -1.174 -6.522 -5.184 0.00 0.00 0 +ATOM 26 H 1 1 -2.055 -6.103 -5.011 0.00 0.00 0 +ATOM 27 H 1 1 -1.094 -6.215 -6.112 0.00 0.00 0 +ATOM 28 O 1 1 1.273 -5.161 -4.750 0.00 0.00 0 +ATOM 29 H 1 1 0.496 -5.823 -4.675 0.00 0.00 0 +ATOM 30 H 1 1 1.374 -5.169 -3.812 0.00 0.00 0 +ATOM 31 O 1 1 -0.864 -6.493 -1.650 0.00 0.00 0 +ATOM 32 H 1 1 -1.679 -5.872 -1.807 0.00 0.00 0 +ATOM 33 H 1 1 -0.927 -6.537 -0.640 0.00 0.00 0 +ATOM 34 O 1 1 1.411 -5.277 -2.080 0.00 0.00 0 +ATOM 35 H 1 1 0.600 -5.794 -1.873 0.00 0.00 0 +ATOM 36 H 1 1 2.071 -5.879 -1.689 0.00 0.00 0 +ATOM 37 O 1 1 1.029 -2.613 -4.913 0.00 0.00 0 +ATOM 38 H 1 1 1.138 -3.594 -4.822 0.00 0.00 0 +ATOM 39 H 1 1 1.137 -2.585 -5.903 0.00 0.00 0 +ATOM 40 O 1 1 -1.410 -1.341 -4.440 0.00 0.00 0 +ATOM 41 H 1 1 -0.507 -1.757 -4.471 0.00 0.00 0 +ATOM 42 H 1 1 -1.467 -1.452 -3.501 0.00 0.00 0 +ATOM 43 O 1 1 1.369 -2.721 -1.279 0.00 0.00 0 +ATOM 44 H 1 1 1.409 -3.711 -1.645 0.00 0.00 0 +ATOM 45 H 1 1 2.225 -2.393 -1.629 0.00 0.00 0 +ATOM 46 O 1 1 -1.143 -1.503 -1.931 0.00 0.00 0 +ATOM 47 H 1 1 -0.302 -1.905 -1.735 0.00 0.00 0 +ATOM 48 H 1 1 -1.062 -0.599 -1.578 0.00 0.00 0 +ATOM 49 O 1 1 3.786 -6.072 -5.417 0.00 0.00 0 +ATOM 50 H 1 1 2.833 -5.780 -5.213 0.00 0.00 0 +ATOM 51 H 1 1 3.687 -6.150 -6.415 0.00 0.00 0 +ATOM 52 O 1 1 6.058 -5.177 -4.587 0.00 0.00 0 +ATOM 53 H 1 1 5.145 -5.481 -4.802 0.00 0.00 0 +ATOM 54 H 1 1 6.088 -4.362 -5.157 0.00 0.00 0 +ATOM 55 O 1 1 3.480 -6.792 -1.251 0.00 0.00 0 +ATOM 56 H 1 1 3.434 -7.762 -1.634 0.00 0.00 0 +ATOM 57 H 1 1 3.405 -6.960 -0.320 0.00 0.00 0 +ATOM 58 O 1 1 6.082 -5.465 -2.032 0.00 0.00 0 +ATOM 59 H 1 1 6.056 -5.341 -3.012 0.00 0.00 0 +ATOM 60 H 1 1 5.281 -6.026 -1.898 0.00 0.00 0 +ATOM 61 O 1 1 5.690 -2.339 -5.625 0.00 0.00 0 +ATOM 62 H 1 1 6.490 -1.848 -5.323 0.00 0.00 0 +ATOM 63 H 1 1 4.835 -1.816 -5.273 0.00 0.00 0 +ATOM 64 O 1 1 3.308 -1.142 -4.588 0.00 0.00 0 +ATOM 65 H 1 1 2.482 -1.627 -4.658 0.00 0.00 0 +ATOM 66 H 1 1 3.367 -1.336 -3.542 0.00 0.00 0 +ATOM 67 O 1 1 6.134 -2.993 -1.137 0.00 0.00 0 +ATOM 68 H 1 1 6.363 -3.927 -1.465 0.00 0.00 0 +ATOM 69 H 1 1 5.714 -3.206 -0.260 0.00 0.00 0 +ATOM 70 O 1 1 3.451 -1.358 -2.045 0.00 0.00 0 +ATOM 71 H 1 1 4.285 -1.645 -1.720 0.00 0.00 0 +ATOM 72 H 1 1 3.409 -0.416 -1.609 0.00 0.00 0 +ATOM 73 O 1 1 -5.871 1.555 -5.249 0.00 0.00 0 +ATOM 74 H 1 1 -5.923 0.578 -4.953 0.00 0.00 0 +ATOM 75 H 1 1 -5.746 1.348 -6.163 0.00 0.00 0 +ATOM 76 O 1 1 -3.473 2.913 -4.344 0.00 0.00 0 +ATOM 77 H 1 1 -4.167 2.511 -4.922 0.00 0.00 0 +ATOM 78 H 1 1 -2.671 2.335 -4.622 0.00 0.00 0 +ATOM 79 O 1 1 -5.733 1.435 -1.173 0.00 0.00 0 +ATOM 80 H 1 1 -5.865 0.477 -1.471 0.00 0.00 0 +ATOM 81 H 1 1 -6.646 1.838 -1.351 0.00 0.00 0 +ATOM 82 O 1 1 -3.185 2.950 -1.827 0.00 0.00 0 +ATOM 83 H 1 1 -3.418 3.085 -2.784 0.00 0.00 0 +ATOM 84 H 1 1 -3.900 2.369 -1.501 0.00 0.00 0 +ATOM 85 O 1 1 -3.121 5.409 -5.014 0.00 0.00 0 +ATOM 86 H 1 1 -3.251 4.478 -4.777 0.00 0.00 0 +ATOM 87 H 1 1 -4.043 5.792 -4.867 0.00 0.00 0 +ATOM 88 O 1 1 -5.421 6.393 -4.585 0.00 0.00 0 +ATOM 89 H 1 1 -5.440 7.364 -4.874 0.00 0.00 0 +ATOM 90 H 1 1 -5.389 6.457 -3.550 0.00 0.00 0 +ATOM 91 O 1 1 -3.121 5.451 -0.901 0.00 0.00 0 +ATOM 92 H 1 1 -3.112 4.508 -1.200 0.00 0.00 0 +ATOM 93 H 1 1 -2.252 5.717 -1.128 0.00 0.00 0 +ATOM 94 O 1 1 -5.507 6.630 -1.930 0.00 0.00 0 +ATOM 95 H 1 1 -5.308 7.561 -1.717 0.00 0.00 0 +ATOM 96 H 1 1 -4.818 6.181 -1.412 0.00 0.00 0 +ATOM 97 O 1 1 -1.509 1.263 -5.293 0.00 0.00 0 +ATOM 98 H 1 1 -1.546 0.336 -4.941 0.00 0.00 0 +ATOM 99 H 1 1 -1.320 1.131 -6.267 0.00 0.00 0 +ATOM 100 O 1 1 1.056 2.559 -4.740 0.00 0.00 0 +ATOM 101 H 1 1 0.129 2.367 -5.037 0.00 0.00 0 +ATOM 102 H 1 1 1.077 3.467 -5.029 0.00 0.00 0 +ATOM 103 O 1 1 -1.119 1.180 -1.320 0.00 0.00 0 +ATOM 104 H 1 1 -1.761 1.836 -1.586 0.00 0.00 0 +ATOM 105 H 1 1 -0.275 1.667 -1.633 0.00 0.00 0 +ATOM 106 O 1 1 1.353 2.341 -2.263 0.00 0.00 0 +ATOM 107 H 1 1 1.333 2.386 -3.327 0.00 0.00 0 +ATOM 108 H 1 1 1.652 3.249 -2.127 0.00 0.00 0 +ATOM 109 O 1 1 1.183 5.245 -5.393 0.00 0.00 0 +ATOM 110 H 1 1 0.392 5.804 -4.982 0.00 0.00 0 +ATOM 111 H 1 1 1.907 5.704 -4.977 0.00 0.00 0 +ATOM 112 O 1 1 -0.936 6.583 -4.552 0.00 0.00 0 +ATOM 113 H 1 1 -1.033 7.509 -4.725 0.00 0.00 0 +ATOM 114 H 1 1 -1.788 6.115 -4.767 0.00 0.00 0 +ATOM 115 O 1 1 1.432 4.972 -1.436 0.00 0.00 0 +ATOM 116 H 1 1 0.665 5.541 -1.669 0.00 0.00 0 +ATOM 117 H 1 1 1.324 5.032 -0.430 0.00 0.00 0 +ATOM 118 O 1 1 -0.543 6.476 -2.014 0.00 0.00 0 +ATOM 119 H 1 1 -0.681 7.508 -1.955 0.00 0.00 0 +ATOM 120 H 1 1 -0.836 6.399 -2.991 0.00 0.00 0 +ATOM 121 O 1 1 3.559 1.336 -5.218 0.00 0.00 0 +ATOM 122 H 1 1 3.499 0.369 -4.934 0.00 0.00 0 +ATOM 123 H 1 1 2.656 1.601 -4.926 0.00 0.00 0 +ATOM 124 O 1 1 5.608 2.969 -4.717 0.00 0.00 0 +ATOM 125 H 1 1 6.418 2.465 -5.029 0.00 0.00 0 +ATOM 126 H 1 1 4.867 2.427 -5.120 0.00 0.00 0 +ATOM 127 O 1 1 3.481 0.965 -1.094 0.00 0.00 0 +ATOM 128 H 1 1 2.645 1.337 -1.456 0.00 0.00 0 +ATOM 129 H 1 1 4.160 1.579 -1.468 0.00 0.00 0 +ATOM 130 O 1 1 5.540 2.444 -2.104 0.00 0.00 0 +ATOM 131 H 1 1 5.579 2.662 -3.131 0.00 0.00 0 +ATOM 132 H 1 1 5.568 3.458 -1.922 0.00 0.00 0 +ATOM 133 O 1 1 5.676 5.455 -5.345 0.00 0.00 0 +ATOM 134 H 1 1 6.619 5.612 -4.960 0.00 0.00 0 +ATOM 135 H 1 1 5.733 4.528 -5.100 0.00 0.00 0 +ATOM 136 O 1 1 3.498 6.827 -4.435 0.00 0.00 0 +ATOM 137 H 1 1 3.540 7.711 -4.803 0.00 0.00 0 +ATOM 138 H 1 1 4.201 6.344 -4.840 0.00 0.00 0 +ATOM 139 O 1 1 5.787 4.959 -1.720 0.00 0.00 0 +ATOM 140 H 1 1 6.430 5.658 -1.593 0.00 0.00 0 +ATOM 141 H 1 1 5.022 5.490 -1.984 0.00 0.00 0 +ATOM 142 O 1 1 3.550 6.424 -2.017 0.00 0.00 0 +ATOM 143 H 1 1 2.796 5.820 -1.914 0.00 0.00 0 +ATOM 144 H 1 1 3.448 6.561 -3.011 0.00 0.00 0 +ATOM 145 O 1 1 -5.703 -6.731 1.395 0.00 0.00 0 +ATOM 146 H 1 1 -6.571 -6.247 1.517 0.00 0.00 0 +ATOM 147 H 1 1 -5.897 -7.622 1.752 0.00 0.00 0 +ATOM 148 O 1 1 -3.480 -5.092 1.580 0.00 0.00 0 +ATOM 149 H 1 1 -4.206 -5.736 1.532 0.00 0.00 0 +ATOM 150 H 1 1 -2.740 -5.650 1.235 0.00 0.00 0 +ATOM 151 O 1 1 -5.246 -6.456 5.125 0.00 0.00 0 +ATOM 152 H 1 1 -5.338 -6.566 6.072 0.00 0.00 0 +ATOM 153 H 1 1 -6.142 -6.005 5.020 0.00 0.00 0 +ATOM 154 O 1 1 -3.225 -5.031 4.320 0.00 0.00 0 +ATOM 155 H 1 1 -3.372 -4.913 3.343 0.00 0.00 0 +ATOM 156 H 1 1 -4.041 -5.640 4.611 0.00 0.00 0 +ATOM 157 O 1 1 -3.586 -2.280 1.256 0.00 0.00 0 +ATOM 158 H 1 1 -3.379 -3.232 1.372 0.00 0.00 0 +ATOM 159 H 1 1 -2.754 -2.007 1.619 0.00 0.00 0 +ATOM 160 O 1 1 -6.077 -1.530 1.997 0.00 0.00 0 +ATOM 161 H 1 1 -5.191 -1.806 1.615 0.00 0.00 0 +ATOM 162 H 1 1 -5.923 -0.531 2.001 0.00 0.00 0 +ATOM 163 O 1 1 -3.514 -2.403 5.211 0.00 0.00 0 +ATOM 164 H 1 1 -3.263 -3.260 4.896 0.00 0.00 0 +ATOM 165 H 1 1 -2.578 -2.030 5.269 0.00 0.00 0 +ATOM 166 O 1 1 -5.930 -1.292 4.670 0.00 0.00 0 +ATOM 167 H 1 1 -5.811 -1.484 3.697 0.00 0.00 0 +ATOM 168 H 1 1 -5.132 -1.760 4.929 0.00 0.00 0 +ATOM 169 O 1 1 -1.063 -6.414 0.976 0.00 0.00 0 +ATOM 170 H 1 1 -0.185 -6.030 1.256 0.00 0.00 0 +ATOM 171 H 1 1 -1.005 -7.279 1.426 0.00 0.00 0 +ATOM 172 O 1 1 1.284 -5.321 1.758 0.00 0.00 0 +ATOM 173 H 1 1 1.239 -5.313 2.761 0.00 0.00 0 +ATOM 174 H 1 1 2.110 -5.737 1.597 0.00 0.00 0 +ATOM 175 O 1 1 -1.066 -6.253 5.231 0.00 0.00 0 +ATOM 176 H 1 1 -1.953 -6.012 4.809 0.00 0.00 0 +ATOM 177 H 1 1 -1.081 -7.277 5.028 0.00 0.00 0 +ATOM 178 O 1 1 1.111 -5.321 4.280 0.00 0.00 0 +ATOM 179 H 1 1 0.274 -5.723 4.665 0.00 0.00 0 +ATOM 180 H 1 1 1.133 -4.458 4.748 0.00 0.00 0 +ATOM 181 O 1 1 0.868 -2.708 1.238 0.00 0.00 0 +ATOM 182 H 1 1 1.044 -2.792 0.293 0.00 0.00 0 +ATOM 183 H 1 1 0.824 -3.688 1.408 0.00 0.00 0 +ATOM 184 O 1 1 -1.262 -1.435 2.133 0.00 0.00 0 +ATOM 185 H 1 1 -0.538 -1.876 1.578 0.00 0.00 0 +ATOM 186 H 1 1 -1.219 -0.487 1.838 0.00 0.00 0 +ATOM 187 O 1 1 1.058 -2.768 5.489 0.00 0.00 0 +ATOM 188 H 1 1 0.239 -2.285 5.162 0.00 0.00 0 +ATOM 189 H 1 1 1.768 -2.184 5.112 0.00 0.00 0 +ATOM 190 O 1 1 -1.149 -1.383 4.700 0.00 0.00 0 +ATOM 191 H 1 1 -1.410 -1.397 3.734 0.00 0.00 0 +ATOM 192 H 1 1 -1.081 -0.439 4.895 0.00 0.00 0 +ATOM 193 O 1 1 3.359 -6.974 1.334 0.00 0.00 0 +ATOM 194 H 1 1 4.173 -6.560 1.507 0.00 0.00 0 +ATOM 195 H 1 1 3.457 -7.897 1.640 0.00 0.00 0 +ATOM 196 O 1 1 5.606 -5.592 2.091 0.00 0.00 0 +ATOM 197 H 1 1 5.729 -5.431 3.076 0.00 0.00 0 +ATOM 198 H 1 1 5.398 -4.635 1.897 0.00 0.00 0 +ATOM 199 O 1 1 3.384 -6.356 5.102 0.00 0.00 0 +ATOM 200 H 1 1 2.579 -6.044 4.679 0.00 0.00 0 +ATOM 201 H 1 1 3.153 -7.284 4.920 0.00 0.00 0 +ATOM 202 O 1 1 5.873 -5.260 4.790 0.00 0.00 0 +ATOM 203 H 1 1 5.084 -5.723 5.006 0.00 0.00 0 +ATOM 204 H 1 1 5.556 -4.301 4.860 0.00 0.00 0 +ATOM 205 O 1 1 5.151 -3.000 1.407 0.00 0.00 0 +ATOM 206 H 1 1 5.928 -2.583 1.758 0.00 0.00 0 +ATOM 207 H 1 1 4.389 -2.486 1.700 0.00 0.00 0 +ATOM 208 O 1 1 3.084 -1.445 1.977 0.00 0.00 0 +ATOM 209 H 1 1 2.162 -1.783 1.761 0.00 0.00 0 +ATOM 210 H 1 1 2.943 -1.470 2.932 0.00 0.00 0 +ATOM 211 O 1 1 5.290 -2.538 5.047 0.00 0.00 0 +ATOM 212 H 1 1 5.425 -2.477 6.060 0.00 0.00 0 +ATOM 213 H 1 1 6.186 -2.188 4.778 0.00 0.00 0 +ATOM 214 O 1 1 2.963 -1.181 4.578 0.00 0.00 0 +ATOM 215 H 1 1 3.914 -1.528 4.729 0.00 0.00 0 +ATOM 216 H 1 1 3.042 -0.247 4.847 0.00 0.00 0 +ATOM 217 O 1 1 -5.607 1.118 1.453 0.00 0.00 0 +ATOM 218 H 1 1 -5.574 1.225 0.504 0.00 0.00 0 +ATOM 219 H 1 1 -6.396 1.621 1.591 0.00 0.00 0 +ATOM 220 O 1 1 -3.420 2.370 2.214 0.00 0.00 0 +ATOM 221 H 1 1 -4.205 1.825 1.946 0.00 0.00 0 +ATOM 222 H 1 1 -2.694 1.910 1.753 0.00 0.00 0 +ATOM 223 O 1 1 -5.666 1.212 5.295 0.00 0.00 0 +ATOM 224 H 1 1 -5.756 0.311 4.957 0.00 0.00 0 +ATOM 225 H 1 1 -6.590 1.549 5.144 0.00 0.00 0 +ATOM 226 O 1 1 -3.625 2.952 4.907 0.00 0.00 0 +ATOM 227 H 1 1 -3.530 2.659 3.978 0.00 0.00 0 +ATOM 228 H 1 1 -4.461 2.352 5.059 0.00 0.00 0 +ATOM 229 O 1 1 -3.416 5.213 1.773 0.00 0.00 0 +ATOM 230 H 1 1 -3.147 5.129 0.809 0.00 0.00 0 +ATOM 231 H 1 1 -3.455 4.277 1.923 0.00 0.00 0 +ATOM 232 O 1 1 -5.952 6.227 2.059 0.00 0.00 0 +ATOM 233 H 1 1 -5.050 5.951 1.853 0.00 0.00 0 +ATOM 234 H 1 1 -5.771 6.267 3.018 0.00 0.00 0 +ATOM 235 O 1 1 -3.232 5.396 5.574 0.00 0.00 0 +ATOM 236 H 1 1 -3.268 5.225 6.493 0.00 0.00 0 +ATOM 237 H 1 1 -3.404 4.476 5.277 0.00 0.00 0 +ATOM 238 O 1 1 -5.474 6.624 4.648 0.00 0.00 0 +ATOM 239 H 1 1 -5.302 7.624 4.776 0.00 0.00 0 +ATOM 240 H 1 1 -4.595 6.263 5.033 0.00 0.00 0 +ATOM 241 O 1 1 -1.366 1.021 1.281 0.00 0.00 0 +ATOM 242 H 1 1 -1.376 0.966 0.281 0.00 0.00 0 +ATOM 243 H 1 1 -0.605 1.584 1.338 0.00 0.00 0 +ATOM 244 O 1 1 0.988 2.314 1.885 0.00 0.00 0 +ATOM 245 H 1 1 0.938 2.238 2.906 0.00 0.00 0 +ATOM 246 H 1 1 1.735 1.773 1.723 0.00 0.00 0 +ATOM 247 O 1 1 -1.247 1.357 5.316 0.00 0.00 0 +ATOM 248 H 1 1 -1.771 2.140 5.067 0.00 0.00 0 +ATOM 249 H 1 1 -0.351 1.656 4.918 0.00 0.00 0 +ATOM 250 O 1 1 0.880 2.405 4.486 0.00 0.00 0 +ATOM 251 H 1 1 1.041 3.369 4.548 0.00 0.00 0 +ATOM 252 H 1 1 1.822 2.198 4.875 0.00 0.00 0 +ATOM 253 O 1 1 1.161 4.997 1.169 0.00 0.00 0 +ATOM 254 H 1 1 1.094 4.096 1.567 0.00 0.00 0 +ATOM 255 H 1 1 0.344 5.362 1.518 0.00 0.00 0 +ATOM 256 O 1 1 -1.082 6.669 2.035 0.00 0.00 0 +ATOM 257 H 1 1 -1.970 6.388 1.888 0.00 0.00 0 +ATOM 258 H 1 1 -1.078 6.903 3.006 0.00 0.00 0 +ATOM 259 O 1 1 0.990 5.072 5.150 0.00 0.00 0 +ATOM 260 H 1 1 0.988 5.085 6.117 0.00 0.00 0 +ATOM 261 H 1 1 1.606 5.832 5.016 0.00 0.00 0 +ATOM 262 O 1 1 -1.227 6.873 4.756 0.00 0.00 0 +ATOM 263 H 1 1 -2.070 6.512 5.074 0.00 0.00 0 +ATOM 264 H 1 1 -0.696 6.174 5.027 0.00 0.00 0 +ATOM 265 O 1 1 3.544 1.126 1.510 0.00 0.00 0 +ATOM 266 H 1 1 3.429 1.108 0.553 0.00 0.00 0 +ATOM 267 H 1 1 3.484 0.111 1.621 0.00 0.00 0 +ATOM 268 O 1 1 5.759 2.500 1.799 0.00 0.00 0 +ATOM 269 H 1 1 4.923 1.988 1.736 0.00 0.00 0 +ATOM 270 H 1 1 5.505 3.415 1.481 0.00 0.00 0 +ATOM 271 O 1 1 3.180 1.962 5.379 0.00 0.00 0 +ATOM 272 H 1 1 3.363 1.734 6.303 0.00 0.00 0 +ATOM 273 H 1 1 4.109 2.216 5.091 0.00 0.00 0 +ATOM 274 O 1 1 5.639 2.743 4.645 0.00 0.00 0 +ATOM 275 H 1 1 5.833 2.696 3.673 0.00 0.00 0 +ATOM 276 H 1 1 5.617 3.688 4.819 0.00 0.00 0 +ATOM 277 O 1 1 5.623 4.871 0.995 0.00 0.00 0 +ATOM 278 H 1 1 5.789 4.881 -0.020 0.00 0.00 0 +ATOM 279 H 1 1 6.392 5.439 1.368 0.00 0.00 0 +ATOM 280 O 1 1 3.519 6.152 2.017 0.00 0.00 0 +ATOM 281 H 1 1 2.679 5.691 1.683 0.00 0.00 0 +ATOM 282 H 1 1 4.293 5.654 1.651 0.00 0.00 0 +ATOM 283 O 1 1 5.413 5.560 5.243 0.00 0.00 0 +ATOM 284 H 1 1 5.547 5.549 6.231 0.00 0.00 0 +ATOM 285 H 1 1 6.165 6.105 4.988 0.00 0.00 0 +ATOM 286 O 1 1 3.112 6.755 4.625 0.00 0.00 0 +ATOM 287 H 1 1 3.197 6.458 3.704 0.00 0.00 0 +ATOM 288 H 1 1 3.966 6.259 4.892 0.00 0.00 0 +END +TITLE Step: 890 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.130 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.498 -6.781 -5.393 0.00 0.00 0 +ATOM 2 H 1 1 -4.781 -6.157 -5.025 0.00 0.00 0 +ATOM 3 H 1 1 -6.220 -6.367 -4.918 0.00 0.00 0 +ATOM 4 O 1 1 -3.625 -5.071 -4.613 0.00 0.00 0 +ATOM 5 H 1 1 -3.266 -5.151 -3.696 0.00 0.00 0 +ATOM 6 H 1 1 -3.695 -4.093 -4.819 0.00 0.00 0 +ATOM 7 O 1 1 -5.228 -6.470 -1.110 0.00 0.00 0 +ATOM 8 H 1 1 -6.052 -6.071 -1.461 0.00 0.00 0 +ATOM 9 H 1 1 -5.422 -6.553 -0.165 0.00 0.00 0 +ATOM 10 O 1 1 -3.098 -5.142 -1.966 0.00 0.00 0 +ATOM 11 H 1 1 -3.955 -5.576 -1.650 0.00 0.00 0 +ATOM 12 H 1 1 -3.440 -4.249 -1.685 0.00 0.00 0 +ATOM 13 O 1 1 -3.691 -2.450 -5.250 0.00 0.00 0 +ATOM 14 H 1 1 -2.786 -2.082 -5.029 0.00 0.00 0 +ATOM 15 H 1 1 -3.638 -2.198 -6.176 0.00 0.00 0 +ATOM 16 O 1 1 -5.828 -0.986 -4.551 0.00 0.00 0 +ATOM 17 H 1 1 -5.010 -1.600 -4.689 0.00 0.00 0 +ATOM 18 H 1 1 -5.957 -1.000 -3.553 0.00 0.00 0 +ATOM 19 O 1 1 -3.610 -2.417 -1.425 0.00 0.00 0 +ATOM 20 H 1 1 -2.683 -2.082 -1.618 0.00 0.00 0 +ATOM 21 H 1 1 -3.519 -2.404 -0.467 0.00 0.00 0 +ATOM 22 O 1 1 -5.843 -1.144 -1.974 0.00 0.00 0 +ATOM 23 H 1 1 -5.058 -1.597 -1.666 0.00 0.00 0 +ATOM 24 H 1 1 -6.510 -1.820 -1.598 0.00 0.00 0 +ATOM 25 O 1 1 -1.163 -6.517 -5.162 0.00 0.00 0 +ATOM 26 H 1 1 -2.041 -6.116 -4.979 0.00 0.00 0 +ATOM 27 H 1 1 -1.110 -6.251 -6.082 0.00 0.00 0 +ATOM 28 O 1 1 1.280 -5.163 -4.745 0.00 0.00 0 +ATOM 29 H 1 1 0.525 -5.778 -4.673 0.00 0.00 0 +ATOM 30 H 1 1 1.418 -5.144 -3.724 0.00 0.00 0 +ATOM 31 O 1 1 -0.853 -6.484 -1.662 0.00 0.00 0 +ATOM 32 H 1 1 -1.641 -5.888 -1.805 0.00 0.00 0 +ATOM 33 H 1 1 -0.940 -6.517 -0.710 0.00 0.00 0 +ATOM 34 O 1 1 1.411 -5.274 -2.081 0.00 0.00 0 +ATOM 35 H 1 1 0.562 -5.757 -1.879 0.00 0.00 0 +ATOM 36 H 1 1 2.063 -5.950 -1.721 0.00 0.00 0 +ATOM 37 O 1 1 1.022 -2.610 -4.906 0.00 0.00 0 +ATOM 38 H 1 1 1.105 -3.638 -4.813 0.00 0.00 0 +ATOM 39 H 1 1 1.145 -2.616 -5.880 0.00 0.00 0 +ATOM 40 O 1 1 -1.404 -1.359 -4.443 0.00 0.00 0 +ATOM 41 H 1 1 -0.539 -1.766 -4.462 0.00 0.00 0 +ATOM 42 H 1 1 -1.511 -1.471 -3.476 0.00 0.00 0 +ATOM 43 O 1 1 1.352 -2.722 -1.274 0.00 0.00 0 +ATOM 44 H 1 1 1.384 -3.636 -1.670 0.00 0.00 0 +ATOM 45 H 1 1 2.160 -2.318 -1.633 0.00 0.00 0 +ATOM 46 O 1 1 -1.156 -1.497 -1.932 0.00 0.00 0 +ATOM 47 H 1 1 -0.261 -1.896 -1.728 0.00 0.00 0 +ATOM 48 H 1 1 -0.988 -0.614 -1.592 0.00 0.00 0 +ATOM 49 O 1 1 3.797 -6.067 -5.400 0.00 0.00 0 +ATOM 50 H 1 1 2.902 -5.748 -5.243 0.00 0.00 0 +ATOM 51 H 1 1 3.724 -6.134 -6.331 0.00 0.00 0 +ATOM 52 O 1 1 6.044 -5.164 -4.580 0.00 0.00 0 +ATOM 53 H 1 1 5.155 -5.504 -4.811 0.00 0.00 0 +ATOM 54 H 1 1 6.117 -4.370 -5.174 0.00 0.00 0 +ATOM 55 O 1 1 3.492 -6.789 -1.260 0.00 0.00 0 +ATOM 56 H 1 1 3.442 -7.775 -1.606 0.00 0.00 0 +ATOM 57 H 1 1 3.408 -6.961 -0.287 0.00 0.00 0 +ATOM 58 O 1 1 6.074 -5.453 -2.029 0.00 0.00 0 +ATOM 59 H 1 1 6.050 -5.356 -3.048 0.00 0.00 0 +ATOM 60 H 1 1 5.277 -6.079 -1.937 0.00 0.00 0 +ATOM 61 O 1 1 5.681 -2.349 -5.603 0.00 0.00 0 +ATOM 62 H 1 1 6.488 -1.827 -5.284 0.00 0.00 0 +ATOM 63 H 1 1 4.875 -1.803 -5.310 0.00 0.00 0 +ATOM 64 O 1 1 3.309 -1.155 -4.587 0.00 0.00 0 +ATOM 65 H 1 1 2.392 -1.566 -4.639 0.00 0.00 0 +ATOM 66 H 1 1 3.328 -1.325 -3.507 0.00 0.00 0 +ATOM 67 O 1 1 6.126 -3.008 -1.147 0.00 0.00 0 +ATOM 68 H 1 1 6.358 -3.908 -1.414 0.00 0.00 0 +ATOM 69 H 1 1 5.722 -3.260 -0.197 0.00 0.00 0 +ATOM 70 O 1 1 3.450 -1.357 -2.038 0.00 0.00 0 +ATOM 71 H 1 1 4.271 -1.660 -1.701 0.00 0.00 0 +ATOM 72 H 1 1 3.450 -0.413 -1.613 0.00 0.00 0 +ATOM 73 O 1 1 -5.862 1.555 -5.233 0.00 0.00 0 +ATOM 74 H 1 1 -5.925 0.611 -4.935 0.00 0.00 0 +ATOM 75 H 1 1 -5.748 1.303 -6.153 0.00 0.00 0 +ATOM 76 O 1 1 -3.478 2.912 -4.348 0.00 0.00 0 +ATOM 77 H 1 1 -4.194 2.435 -4.889 0.00 0.00 0 +ATOM 78 H 1 1 -2.693 2.359 -4.590 0.00 0.00 0 +ATOM 79 O 1 1 -5.715 1.424 -1.173 0.00 0.00 0 +ATOM 80 H 1 1 -5.883 0.494 -1.452 0.00 0.00 0 +ATOM 81 H 1 1 -6.597 1.794 -1.382 0.00 0.00 0 +ATOM 82 O 1 1 -3.184 2.936 -1.817 0.00 0.00 0 +ATOM 83 H 1 1 -3.477 2.983 -2.804 0.00 0.00 0 +ATOM 84 H 1 1 -3.930 2.384 -1.511 0.00 0.00 0 +ATOM 85 O 1 1 -3.110 5.418 -5.010 0.00 0.00 0 +ATOM 86 H 1 1 -3.295 4.491 -4.693 0.00 0.00 0 +ATOM 87 H 1 1 -4.042 5.824 -4.854 0.00 0.00 0 +ATOM 88 O 1 1 -5.413 6.407 -4.553 0.00 0.00 0 +ATOM 89 H 1 1 -5.384 7.360 -4.889 0.00 0.00 0 +ATOM 90 H 1 1 -5.378 6.414 -3.537 0.00 0.00 0 +ATOM 91 O 1 1 -3.128 5.453 -0.898 0.00 0.00 0 +ATOM 92 H 1 1 -3.129 4.534 -1.215 0.00 0.00 0 +ATOM 93 H 1 1 -2.241 5.755 -1.142 0.00 0.00 0 +ATOM 94 O 1 1 -5.514 6.628 -1.921 0.00 0.00 0 +ATOM 95 H 1 1 -5.300 7.557 -1.716 0.00 0.00 0 +ATOM 96 H 1 1 -4.835 6.170 -1.393 0.00 0.00 0 +ATOM 97 O 1 1 -1.505 1.257 -5.276 0.00 0.00 0 +ATOM 98 H 1 1 -1.582 0.354 -4.945 0.00 0.00 0 +ATOM 99 H 1 1 -1.325 1.152 -6.254 0.00 0.00 0 +ATOM 100 O 1 1 1.068 2.565 -4.716 0.00 0.00 0 +ATOM 101 H 1 1 0.213 2.344 -5.028 0.00 0.00 0 +ATOM 102 H 1 1 1.095 3.463 -5.053 0.00 0.00 0 +ATOM 103 O 1 1 -1.117 1.181 -1.303 0.00 0.00 0 +ATOM 104 H 1 1 -1.771 1.830 -1.634 0.00 0.00 0 +ATOM 105 H 1 1 -0.351 1.656 -1.637 0.00 0.00 0 +ATOM 106 O 1 1 1.353 2.348 -2.270 0.00 0.00 0 +ATOM 107 H 1 1 1.301 2.399 -3.251 0.00 0.00 0 +ATOM 108 H 1 1 1.665 3.293 -2.111 0.00 0.00 0 +ATOM 109 O 1 1 1.170 5.249 -5.389 0.00 0.00 0 +ATOM 110 H 1 1 0.391 5.734 -4.962 0.00 0.00 0 +ATOM 111 H 1 1 1.957 5.737 -4.955 0.00 0.00 0 +ATOM 112 O 1 1 -0.921 6.578 -4.551 0.00 0.00 0 +ATOM 113 H 1 1 -1.059 7.529 -4.823 0.00 0.00 0 +ATOM 114 H 1 1 -1.845 6.110 -4.733 0.00 0.00 0 +ATOM 115 O 1 1 1.441 4.977 -1.436 0.00 0.00 0 +ATOM 116 H 1 1 0.698 5.591 -1.696 0.00 0.00 0 +ATOM 117 H 1 1 1.262 4.992 -0.459 0.00 0.00 0 +ATOM 118 O 1 1 -0.556 6.495 -1.999 0.00 0.00 0 +ATOM 119 H 1 1 -0.705 7.460 -1.949 0.00 0.00 0 +ATOM 120 H 1 1 -0.835 6.394 -2.961 0.00 0.00 0 +ATOM 121 O 1 1 3.558 1.340 -5.210 0.00 0.00 0 +ATOM 122 H 1 1 3.493 0.420 -4.939 0.00 0.00 0 +ATOM 123 H 1 1 2.613 1.597 -4.985 0.00 0.00 0 +ATOM 124 O 1 1 5.607 2.959 -4.716 0.00 0.00 0 +ATOM 125 H 1 1 6.408 2.446 -4.996 0.00 0.00 0 +ATOM 126 H 1 1 4.888 2.419 -5.134 0.00 0.00 0 +ATOM 127 O 1 1 3.491 0.964 -1.108 0.00 0.00 0 +ATOM 128 H 1 1 2.678 1.357 -1.500 0.00 0.00 0 +ATOM 129 H 1 1 4.150 1.617 -1.477 0.00 0.00 0 +ATOM 130 O 1 1 5.546 2.448 -2.102 0.00 0.00 0 +ATOM 131 H 1 1 5.559 2.651 -3.092 0.00 0.00 0 +ATOM 132 H 1 1 5.593 3.418 -1.913 0.00 0.00 0 +ATOM 133 O 1 1 5.683 5.467 -5.337 0.00 0.00 0 +ATOM 134 H 1 1 6.608 5.639 -4.984 0.00 0.00 0 +ATOM 135 H 1 1 5.680 4.529 -5.044 0.00 0.00 0 +ATOM 136 O 1 1 3.494 6.824 -4.430 0.00 0.00 0 +ATOM 137 H 1 1 3.548 7.695 -4.844 0.00 0.00 0 +ATOM 138 H 1 1 4.243 6.324 -4.889 0.00 0.00 0 +ATOM 139 O 1 1 5.784 4.955 -1.725 0.00 0.00 0 +ATOM 140 H 1 1 6.423 5.656 -1.579 0.00 0.00 0 +ATOM 141 H 1 1 4.993 5.475 -2.001 0.00 0.00 0 +ATOM 142 O 1 1 3.550 6.429 -1.988 0.00 0.00 0 +ATOM 143 H 1 1 2.822 5.788 -1.940 0.00 0.00 0 +ATOM 144 H 1 1 3.493 6.602 -2.963 0.00 0.00 0 +ATOM 145 O 1 1 -5.709 -6.726 1.405 0.00 0.00 0 +ATOM 146 H 1 1 -6.551 -6.242 1.578 0.00 0.00 0 +ATOM 147 H 1 1 -5.860 -7.582 1.770 0.00 0.00 0 +ATOM 148 O 1 1 -3.483 -5.099 1.589 0.00 0.00 0 +ATOM 149 H 1 1 -4.274 -5.743 1.519 0.00 0.00 0 +ATOM 150 H 1 1 -2.764 -5.624 1.199 0.00 0.00 0 +ATOM 151 O 1 1 -5.247 -6.445 5.113 0.00 0.00 0 +ATOM 152 H 1 1 -5.287 -6.538 6.103 0.00 0.00 0 +ATOM 153 H 1 1 -6.093 -5.978 5.064 0.00 0.00 0 +ATOM 154 O 1 1 -3.241 -5.037 4.316 0.00 0.00 0 +ATOM 155 H 1 1 -3.330 -4.922 3.336 0.00 0.00 0 +ATOM 156 H 1 1 -3.975 -5.668 4.573 0.00 0.00 0 +ATOM 157 O 1 1 -3.600 -2.295 1.263 0.00 0.00 0 +ATOM 158 H 1 1 -3.370 -3.226 1.363 0.00 0.00 0 +ATOM 159 H 1 1 -2.694 -1.976 1.574 0.00 0.00 0 +ATOM 160 O 1 1 -6.092 -1.531 2.026 0.00 0.00 0 +ATOM 161 H 1 1 -5.197 -1.808 1.596 0.00 0.00 0 +ATOM 162 H 1 1 -5.906 -0.564 2.002 0.00 0.00 0 +ATOM 163 O 1 1 -3.528 -2.417 5.196 0.00 0.00 0 +ATOM 164 H 1 1 -3.284 -3.306 4.934 0.00 0.00 0 +ATOM 165 H 1 1 -2.587 -2.064 5.243 0.00 0.00 0 +ATOM 166 O 1 1 -5.931 -1.280 4.649 0.00 0.00 0 +ATOM 167 H 1 1 -5.826 -1.507 3.703 0.00 0.00 0 +ATOM 168 H 1 1 -5.127 -1.768 4.937 0.00 0.00 0 +ATOM 169 O 1 1 -1.049 -6.402 0.952 0.00 0.00 0 +ATOM 170 H 1 1 -0.171 -6.040 1.237 0.00 0.00 0 +ATOM 171 H 1 1 -0.966 -7.320 1.385 0.00 0.00 0 +ATOM 172 O 1 1 1.279 -5.320 1.764 0.00 0.00 0 +ATOM 173 H 1 1 1.279 -5.286 2.763 0.00 0.00 0 +ATOM 174 H 1 1 2.153 -5.799 1.568 0.00 0.00 0 +ATOM 175 O 1 1 -1.061 -6.250 5.224 0.00 0.00 0 +ATOM 176 H 1 1 -1.935 -6.037 4.823 0.00 0.00 0 +ATOM 177 H 1 1 -1.097 -7.189 4.975 0.00 0.00 0 +ATOM 178 O 1 1 1.115 -5.323 4.259 0.00 0.00 0 +ATOM 179 H 1 1 0.263 -5.758 4.653 0.00 0.00 0 +ATOM 180 H 1 1 1.192 -4.480 4.748 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.718 1.237 0.00 0.00 0 +ATOM 182 H 1 1 1.114 -2.733 0.270 0.00 0.00 0 +ATOM 183 H 1 1 0.783 -3.705 1.427 0.00 0.00 0 +ATOM 184 O 1 1 -1.254 -1.436 2.124 0.00 0.00 0 +ATOM 185 H 1 1 -0.491 -1.829 1.570 0.00 0.00 0 +ATOM 186 H 1 1 -1.169 -0.467 1.859 0.00 0.00 0 +ATOM 187 O 1 1 1.062 -2.759 5.475 0.00 0.00 0 +ATOM 188 H 1 1 0.297 -2.277 5.195 0.00 0.00 0 +ATOM 189 H 1 1 1.731 -2.193 5.084 0.00 0.00 0 +ATOM 190 O 1 1 -1.147 -1.375 4.699 0.00 0.00 0 +ATOM 191 H 1 1 -1.370 -1.359 3.730 0.00 0.00 0 +ATOM 192 H 1 1 -1.062 -0.414 4.824 0.00 0.00 0 +ATOM 193 O 1 1 3.359 -6.972 1.330 0.00 0.00 0 +ATOM 194 H 1 1 4.221 -6.535 1.486 0.00 0.00 0 +ATOM 195 H 1 1 3.427 -7.924 1.683 0.00 0.00 0 +ATOM 196 O 1 1 5.610 -5.589 2.085 0.00 0.00 0 +ATOM 197 H 1 1 5.702 -5.423 3.053 0.00 0.00 0 +ATOM 198 H 1 1 5.417 -4.654 1.888 0.00 0.00 0 +ATOM 199 O 1 1 3.377 -6.365 5.093 0.00 0.00 0 +ATOM 200 H 1 1 2.585 -6.016 4.615 0.00 0.00 0 +ATOM 201 H 1 1 3.226 -7.323 4.937 0.00 0.00 0 +ATOM 202 O 1 1 5.890 -5.250 4.768 0.00 0.00 0 +ATOM 203 H 1 1 5.071 -5.763 5.039 0.00 0.00 0 +ATOM 204 H 1 1 5.571 -4.360 4.830 0.00 0.00 0 +ATOM 205 O 1 1 5.154 -3.008 1.405 0.00 0.00 0 +ATOM 206 H 1 1 5.938 -2.575 1.796 0.00 0.00 0 +ATOM 207 H 1 1 4.473 -2.440 1.785 0.00 0.00 0 +ATOM 208 O 1 1 3.080 -1.447 1.978 0.00 0.00 0 +ATOM 209 H 1 1 2.151 -1.801 1.770 0.00 0.00 0 +ATOM 210 H 1 1 2.899 -1.433 2.960 0.00 0.00 0 +ATOM 211 O 1 1 5.294 -2.538 5.027 0.00 0.00 0 +ATOM 212 H 1 1 5.434 -2.527 6.026 0.00 0.00 0 +ATOM 213 H 1 1 6.131 -2.191 4.761 0.00 0.00 0 +ATOM 214 O 1 1 2.974 -1.188 4.563 0.00 0.00 0 +ATOM 215 H 1 1 3.894 -1.533 4.718 0.00 0.00 0 +ATOM 216 H 1 1 3.035 -0.279 4.851 0.00 0.00 0 +ATOM 217 O 1 1 -5.608 1.122 1.448 0.00 0.00 0 +ATOM 218 H 1 1 -5.549 1.221 0.431 0.00 0.00 0 +ATOM 219 H 1 1 -6.499 1.659 1.594 0.00 0.00 0 +ATOM 220 O 1 1 -3.420 2.368 2.216 0.00 0.00 0 +ATOM 221 H 1 1 -4.188 1.848 1.952 0.00 0.00 0 +ATOM 222 H 1 1 -2.701 1.917 1.772 0.00 0.00 0 +ATOM 223 O 1 1 -5.677 1.231 5.282 0.00 0.00 0 +ATOM 224 H 1 1 -5.777 0.279 4.986 0.00 0.00 0 +ATOM 225 H 1 1 -6.549 1.580 5.112 0.00 0.00 0 +ATOM 226 O 1 1 -3.631 2.942 4.903 0.00 0.00 0 +ATOM 227 H 1 1 -3.545 2.631 4.026 0.00 0.00 0 +ATOM 228 H 1 1 -4.364 2.347 5.038 0.00 0.00 0 +ATOM 229 O 1 1 -3.428 5.210 1.755 0.00 0.00 0 +ATOM 230 H 1 1 -3.165 5.212 0.796 0.00 0.00 0 +ATOM 231 H 1 1 -3.435 4.262 1.908 0.00 0.00 0 +ATOM 232 O 1 1 -5.948 6.232 2.046 0.00 0.00 0 +ATOM 233 H 1 1 -5.026 5.991 1.800 0.00 0.00 0 +ATOM 234 H 1 1 -5.784 6.225 3.055 0.00 0.00 0 +ATOM 235 O 1 1 -3.246 5.389 5.560 0.00 0.00 0 +ATOM 236 H 1 1 -3.276 5.191 6.560 0.00 0.00 0 +ATOM 237 H 1 1 -3.437 4.448 5.232 0.00 0.00 0 +ATOM 238 O 1 1 -5.477 6.622 4.632 0.00 0.00 0 +ATOM 239 H 1 1 -5.313 7.530 4.766 0.00 0.00 0 +ATOM 240 H 1 1 -4.591 6.263 4.977 0.00 0.00 0 +ATOM 241 O 1 1 -1.362 1.032 1.268 0.00 0.00 0 +ATOM 242 H 1 1 -1.361 0.988 0.275 0.00 0.00 0 +ATOM 243 H 1 1 -0.644 1.605 1.365 0.00 0.00 0 +ATOM 244 O 1 1 0.992 2.311 1.885 0.00 0.00 0 +ATOM 245 H 1 1 0.953 2.261 2.897 0.00 0.00 0 +ATOM 246 H 1 1 1.800 1.745 1.703 0.00 0.00 0 +ATOM 247 O 1 1 -1.247 1.351 5.310 0.00 0.00 0 +ATOM 248 H 1 1 -1.761 2.119 5.127 0.00 0.00 0 +ATOM 249 H 1 1 -0.414 1.646 4.925 0.00 0.00 0 +ATOM 250 O 1 1 0.885 2.411 4.471 0.00 0.00 0 +ATOM 251 H 1 1 1.043 3.418 4.564 0.00 0.00 0 +ATOM 252 H 1 1 1.831 2.172 4.856 0.00 0.00 0 +ATOM 253 O 1 1 1.162 4.997 1.153 0.00 0.00 0 +ATOM 254 H 1 1 1.130 4.094 1.536 0.00 0.00 0 +ATOM 255 H 1 1 0.336 5.354 1.555 0.00 0.00 0 +ATOM 256 O 1 1 -1.063 6.673 2.025 0.00 0.00 0 +ATOM 257 H 1 1 -1.985 6.420 1.866 0.00 0.00 0 +ATOM 258 H 1 1 -1.085 6.913 3.018 0.00 0.00 0 +ATOM 259 O 1 1 0.965 5.071 5.143 0.00 0.00 0 +ATOM 260 H 1 1 0.998 5.079 6.109 0.00 0.00 0 +ATOM 261 H 1 1 1.588 5.777 5.026 0.00 0.00 0 +ATOM 262 O 1 1 -1.227 6.888 4.752 0.00 0.00 0 +ATOM 263 H 1 1 -2.106 6.509 5.056 0.00 0.00 0 +ATOM 264 H 1 1 -0.687 6.096 5.004 0.00 0.00 0 +ATOM 265 O 1 1 3.535 1.111 1.521 0.00 0.00 0 +ATOM 266 H 1 1 3.399 1.128 0.509 0.00 0.00 0 +ATOM 267 H 1 1 3.430 0.179 1.575 0.00 0.00 0 +ATOM 268 O 1 1 5.754 2.494 1.787 0.00 0.00 0 +ATOM 269 H 1 1 4.931 1.987 1.751 0.00 0.00 0 +ATOM 270 H 1 1 5.561 3.400 1.485 0.00 0.00 0 +ATOM 271 O 1 1 3.182 1.964 5.378 0.00 0.00 0 +ATOM 272 H 1 1 3.323 1.763 6.303 0.00 0.00 0 +ATOM 273 H 1 1 4.077 2.160 5.163 0.00 0.00 0 +ATOM 274 O 1 1 5.630 2.754 4.628 0.00 0.00 0 +ATOM 275 H 1 1 5.857 2.687 3.674 0.00 0.00 0 +ATOM 276 H 1 1 5.650 3.736 4.794 0.00 0.00 0 +ATOM 277 O 1 1 5.623 4.885 0.990 0.00 0.00 0 +ATOM 278 H 1 1 5.784 4.907 0.012 0.00 0.00 0 +ATOM 279 H 1 1 6.402 5.396 1.351 0.00 0.00 0 +ATOM 280 O 1 1 3.509 6.156 2.023 0.00 0.00 0 +ATOM 281 H 1 1 2.708 5.784 1.739 0.00 0.00 0 +ATOM 282 H 1 1 4.261 5.660 1.659 0.00 0.00 0 +ATOM 283 O 1 1 5.408 5.551 5.229 0.00 0.00 0 +ATOM 284 H 1 1 5.555 5.551 6.196 0.00 0.00 0 +ATOM 285 H 1 1 6.212 6.039 4.952 0.00 0.00 0 +ATOM 286 O 1 1 3.110 6.766 4.617 0.00 0.00 0 +ATOM 287 H 1 1 3.312 6.439 3.659 0.00 0.00 0 +ATOM 288 H 1 1 3.847 6.307 4.968 0.00 0.00 0 +END +TITLE Step: 900 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.104 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.495 -6.785 -5.369 0.00 0.00 0 +ATOM 2 H 1 1 -4.816 -6.185 -5.016 0.00 0.00 0 +ATOM 3 H 1 1 -6.271 -6.296 -4.888 0.00 0.00 0 +ATOM 4 O 1 1 -3.629 -5.098 -4.598 0.00 0.00 0 +ATOM 5 H 1 1 -3.205 -5.171 -3.692 0.00 0.00 0 +ATOM 6 H 1 1 -3.653 -4.103 -4.803 0.00 0.00 0 +ATOM 7 O 1 1 -5.225 -6.483 -1.099 0.00 0.00 0 +ATOM 8 H 1 1 -6.058 -6.010 -1.419 0.00 0.00 0 +ATOM 9 H 1 1 -5.432 -6.540 -0.141 0.00 0.00 0 +ATOM 10 O 1 1 -3.094 -5.145 -1.964 0.00 0.00 0 +ATOM 11 H 1 1 -3.866 -5.592 -1.681 0.00 0.00 0 +ATOM 12 H 1 1 -3.458 -4.292 -1.710 0.00 0.00 0 +ATOM 13 O 1 1 -3.691 -2.444 -5.235 0.00 0.00 0 +ATOM 14 H 1 1 -2.767 -2.074 -4.987 0.00 0.00 0 +ATOM 15 H 1 1 -3.663 -2.182 -6.202 0.00 0.00 0 +ATOM 16 O 1 1 -5.824 -0.994 -4.537 0.00 0.00 0 +ATOM 17 H 1 1 -5.012 -1.611 -4.616 0.00 0.00 0 +ATOM 18 H 1 1 -5.914 -1.001 -3.552 0.00 0.00 0 +ATOM 19 O 1 1 -3.602 -2.418 -1.411 0.00 0.00 0 +ATOM 20 H 1 1 -2.715 -2.109 -1.627 0.00 0.00 0 +ATOM 21 H 1 1 -3.574 -2.396 -0.458 0.00 0.00 0 +ATOM 22 O 1 1 -5.847 -1.153 -1.975 0.00 0.00 0 +ATOM 23 H 1 1 -5.028 -1.621 -1.649 0.00 0.00 0 +ATOM 24 H 1 1 -6.461 -1.861 -1.555 0.00 0.00 0 +ATOM 25 O 1 1 -1.157 -6.510 -5.137 0.00 0.00 0 +ATOM 26 H 1 1 -2.001 -6.135 -4.960 0.00 0.00 0 +ATOM 27 H 1 1 -1.117 -6.292 -6.103 0.00 0.00 0 +ATOM 28 O 1 1 1.288 -5.166 -4.733 0.00 0.00 0 +ATOM 29 H 1 1 0.546 -5.732 -4.706 0.00 0.00 0 +ATOM 30 H 1 1 1.465 -5.124 -3.687 0.00 0.00 0 +ATOM 31 O 1 1 -0.840 -6.476 -1.678 0.00 0.00 0 +ATOM 32 H 1 1 -1.605 -5.923 -1.814 0.00 0.00 0 +ATOM 33 H 1 1 -0.960 -6.484 -0.715 0.00 0.00 0 +ATOM 34 O 1 1 1.411 -5.273 -2.083 0.00 0.00 0 +ATOM 35 H 1 1 0.521 -5.724 -1.894 0.00 0.00 0 +ATOM 36 H 1 1 2.061 -5.970 -1.764 0.00 0.00 0 +ATOM 37 O 1 1 1.018 -2.610 -4.901 0.00 0.00 0 +ATOM 38 H 1 1 1.070 -3.619 -4.829 0.00 0.00 0 +ATOM 39 H 1 1 1.131 -2.664 -5.868 0.00 0.00 0 +ATOM 40 O 1 1 -1.402 -1.375 -4.450 0.00 0.00 0 +ATOM 41 H 1 1 -0.521 -1.794 -4.488 0.00 0.00 0 +ATOM 42 H 1 1 -1.533 -1.484 -3.413 0.00 0.00 0 +ATOM 43 O 1 1 1.333 -2.724 -1.269 0.00 0.00 0 +ATOM 44 H 1 1 1.391 -3.567 -1.681 0.00 0.00 0 +ATOM 45 H 1 1 2.117 -2.231 -1.656 0.00 0.00 0 +ATOM 46 O 1 1 -1.164 -1.496 -1.931 0.00 0.00 0 +ATOM 47 H 1 1 -0.263 -1.883 -1.723 0.00 0.00 0 +ATOM 48 H 1 1 -0.928 -0.586 -1.602 0.00 0.00 0 +ATOM 49 O 1 1 3.807 -6.065 -5.380 0.00 0.00 0 +ATOM 50 H 1 1 2.940 -5.700 -5.260 0.00 0.00 0 +ATOM 51 H 1 1 3.741 -6.130 -6.354 0.00 0.00 0 +ATOM 52 O 1 1 6.035 -5.148 -4.572 0.00 0.00 0 +ATOM 53 H 1 1 5.124 -5.519 -4.850 0.00 0.00 0 +ATOM 54 H 1 1 6.119 -4.401 -5.137 0.00 0.00 0 +ATOM 55 O 1 1 3.505 -6.788 -1.268 0.00 0.00 0 +ATOM 56 H 1 1 3.478 -7.721 -1.538 0.00 0.00 0 +ATOM 57 H 1 1 3.408 -6.953 -0.257 0.00 0.00 0 +ATOM 58 O 1 1 6.064 -5.447 -2.029 0.00 0.00 0 +ATOM 59 H 1 1 6.051 -5.355 -3.041 0.00 0.00 0 +ATOM 60 H 1 1 5.317 -6.061 -1.965 0.00 0.00 0 +ATOM 61 O 1 1 5.670 -2.357 -5.583 0.00 0.00 0 +ATOM 62 H 1 1 6.441 -1.811 -5.242 0.00 0.00 0 +ATOM 63 H 1 1 4.965 -1.815 -5.326 0.00 0.00 0 +ATOM 64 O 1 1 3.306 -1.175 -4.579 0.00 0.00 0 +ATOM 65 H 1 1 2.355 -1.516 -4.647 0.00 0.00 0 +ATOM 66 H 1 1 3.314 -1.284 -3.589 0.00 0.00 0 +ATOM 67 O 1 1 6.117 -3.022 -1.149 0.00 0.00 0 +ATOM 68 H 1 1 6.315 -3.923 -1.385 0.00 0.00 0 +ATOM 69 H 1 1 5.773 -3.253 -0.248 0.00 0.00 0 +ATOM 70 O 1 1 3.446 -1.356 -2.036 0.00 0.00 0 +ATOM 71 H 1 1 4.325 -1.695 -1.652 0.00 0.00 0 +ATOM 72 H 1 1 3.499 -0.442 -1.633 0.00 0.00 0 +ATOM 73 O 1 1 -5.855 1.553 -5.218 0.00 0.00 0 +ATOM 74 H 1 1 -5.914 0.639 -4.901 0.00 0.00 0 +ATOM 75 H 1 1 -5.726 1.286 -6.198 0.00 0.00 0 +ATOM 76 O 1 1 -3.487 2.909 -4.353 0.00 0.00 0 +ATOM 77 H 1 1 -4.179 2.389 -4.794 0.00 0.00 0 +ATOM 78 H 1 1 -2.721 2.367 -4.574 0.00 0.00 0 +ATOM 79 O 1 1 -5.696 1.411 -1.168 0.00 0.00 0 +ATOM 80 H 1 1 -5.887 0.511 -1.464 0.00 0.00 0 +ATOM 81 H 1 1 -6.554 1.758 -1.435 0.00 0.00 0 +ATOM 82 O 1 1 -3.186 2.921 -1.810 0.00 0.00 0 +ATOM 83 H 1 1 -3.489 2.875 -2.798 0.00 0.00 0 +ATOM 84 H 1 1 -3.960 2.400 -1.520 0.00 0.00 0 +ATOM 85 O 1 1 -3.103 5.426 -5.004 0.00 0.00 0 +ATOM 86 H 1 1 -3.327 4.509 -4.605 0.00 0.00 0 +ATOM 87 H 1 1 -4.012 5.837 -4.845 0.00 0.00 0 +ATOM 88 O 1 1 -5.406 6.419 -4.521 0.00 0.00 0 +ATOM 89 H 1 1 -5.345 7.342 -4.878 0.00 0.00 0 +ATOM 90 H 1 1 -5.396 6.419 -3.564 0.00 0.00 0 +ATOM 91 O 1 1 -3.134 5.457 -0.896 0.00 0.00 0 +ATOM 92 H 1 1 -3.133 4.524 -1.258 0.00 0.00 0 +ATOM 93 H 1 1 -2.227 5.792 -1.177 0.00 0.00 0 +ATOM 94 O 1 1 -5.520 6.624 -1.914 0.00 0.00 0 +ATOM 95 H 1 1 -5.289 7.567 -1.700 0.00 0.00 0 +ATOM 96 H 1 1 -4.839 6.168 -1.379 0.00 0.00 0 +ATOM 97 O 1 1 -1.501 1.255 -5.257 0.00 0.00 0 +ATOM 98 H 1 1 -1.597 0.331 -4.968 0.00 0.00 0 +ATOM 99 H 1 1 -1.366 1.161 -6.234 0.00 0.00 0 +ATOM 100 O 1 1 1.083 2.571 -4.695 0.00 0.00 0 +ATOM 101 H 1 1 0.228 2.277 -5.031 0.00 0.00 0 +ATOM 102 H 1 1 1.118 3.507 -5.083 0.00 0.00 0 +ATOM 103 O 1 1 -1.118 1.185 -1.287 0.00 0.00 0 +ATOM 104 H 1 1 -1.801 1.823 -1.665 0.00 0.00 0 +ATOM 105 H 1 1 -0.379 1.643 -1.654 0.00 0.00 0 +ATOM 106 O 1 1 1.358 2.357 -2.268 0.00 0.00 0 +ATOM 107 H 1 1 1.248 2.401 -3.221 0.00 0.00 0 +ATOM 108 H 1 1 1.609 3.297 -2.076 0.00 0.00 0 +ATOM 109 O 1 1 1.160 5.253 -5.382 0.00 0.00 0 +ATOM 110 H 1 1 0.406 5.672 -4.968 0.00 0.00 0 +ATOM 111 H 1 1 1.935 5.739 -4.975 0.00 0.00 0 +ATOM 112 O 1 1 -0.908 6.568 -4.550 0.00 0.00 0 +ATOM 113 H 1 1 -1.090 7.541 -4.910 0.00 0.00 0 +ATOM 114 H 1 1 -1.864 6.138 -4.721 0.00 0.00 0 +ATOM 115 O 1 1 1.448 4.982 -1.441 0.00 0.00 0 +ATOM 116 H 1 1 0.708 5.638 -1.712 0.00 0.00 0 +ATOM 117 H 1 1 1.217 4.940 -0.482 0.00 0.00 0 +ATOM 118 O 1 1 -0.569 6.513 -1.987 0.00 0.00 0 +ATOM 119 H 1 1 -0.718 7.432 -1.930 0.00 0.00 0 +ATOM 120 H 1 1 -0.792 6.399 -2.915 0.00 0.00 0 +ATOM 121 O 1 1 3.551 1.348 -5.204 0.00 0.00 0 +ATOM 122 H 1 1 3.500 0.398 -4.941 0.00 0.00 0 +ATOM 123 H 1 1 2.619 1.602 -5.057 0.00 0.00 0 +ATOM 124 O 1 1 5.603 2.950 -4.715 0.00 0.00 0 +ATOM 125 H 1 1 6.410 2.412 -4.943 0.00 0.00 0 +ATOM 126 H 1 1 4.906 2.393 -5.112 0.00 0.00 0 +ATOM 127 O 1 1 3.499 0.968 -1.122 0.00 0.00 0 +ATOM 128 H 1 1 2.711 1.387 -1.548 0.00 0.00 0 +ATOM 129 H 1 1 4.162 1.630 -1.472 0.00 0.00 0 +ATOM 130 O 1 1 5.548 2.452 -2.102 0.00 0.00 0 +ATOM 131 H 1 1 5.541 2.608 -3.021 0.00 0.00 0 +ATOM 132 H 1 1 5.637 3.393 -1.878 0.00 0.00 0 +ATOM 133 O 1 1 5.693 5.482 -5.327 0.00 0.00 0 +ATOM 134 H 1 1 6.574 5.700 -5.026 0.00 0.00 0 +ATOM 135 H 1 1 5.605 4.490 -4.993 0.00 0.00 0 +ATOM 136 O 1 1 3.492 6.819 -4.431 0.00 0.00 0 +ATOM 137 H 1 1 3.564 7.686 -4.888 0.00 0.00 0 +ATOM 138 H 1 1 4.279 6.333 -4.917 0.00 0.00 0 +ATOM 139 O 1 1 5.780 4.949 -1.729 0.00 0.00 0 +ATOM 140 H 1 1 6.449 5.665 -1.610 0.00 0.00 0 +ATOM 141 H 1 1 4.975 5.476 -1.991 0.00 0.00 0 +ATOM 142 O 1 1 3.553 6.434 -1.959 0.00 0.00 0 +ATOM 143 H 1 1 2.811 5.755 -1.923 0.00 0.00 0 +ATOM 144 H 1 1 3.531 6.647 -2.948 0.00 0.00 0 +ATOM 145 O 1 1 -5.708 -6.716 1.413 0.00 0.00 0 +ATOM 146 H 1 1 -6.557 -6.252 1.666 0.00 0.00 0 +ATOM 147 H 1 1 -5.848 -7.607 1.809 0.00 0.00 0 +ATOM 148 O 1 1 -3.491 -5.109 1.596 0.00 0.00 0 +ATOM 149 H 1 1 -4.289 -5.705 1.505 0.00 0.00 0 +ATOM 150 H 1 1 -2.777 -5.591 1.175 0.00 0.00 0 +ATOM 151 O 1 1 -5.248 -6.432 5.106 0.00 0.00 0 +ATOM 152 H 1 1 -5.235 -6.528 6.120 0.00 0.00 0 +ATOM 153 H 1 1 -6.084 -5.931 5.080 0.00 0.00 0 +ATOM 154 O 1 1 -3.253 -5.042 4.310 0.00 0.00 0 +ATOM 155 H 1 1 -3.291 -4.942 3.359 0.00 0.00 0 +ATOM 156 H 1 1 -3.930 -5.680 4.526 0.00 0.00 0 +ATOM 157 O 1 1 -3.612 -2.308 1.271 0.00 0.00 0 +ATOM 158 H 1 1 -3.386 -3.259 1.375 0.00 0.00 0 +ATOM 159 H 1 1 -2.679 -1.929 1.548 0.00 0.00 0 +ATOM 160 O 1 1 -6.101 -1.533 2.052 0.00 0.00 0 +ATOM 161 H 1 1 -5.263 -1.804 1.619 0.00 0.00 0 +ATOM 162 H 1 1 -5.906 -0.598 1.967 0.00 0.00 0 +ATOM 163 O 1 1 -3.541 -2.428 5.180 0.00 0.00 0 +ATOM 164 H 1 1 -3.322 -3.395 4.958 0.00 0.00 0 +ATOM 165 H 1 1 -2.630 -2.097 5.171 0.00 0.00 0 +ATOM 166 O 1 1 -5.929 -1.269 4.628 0.00 0.00 0 +ATOM 167 H 1 1 -5.866 -1.518 3.694 0.00 0.00 0 +ATOM 168 H 1 1 -5.099 -1.767 4.961 0.00 0.00 0 +ATOM 169 O 1 1 -1.037 -6.396 0.929 0.00 0.00 0 +ATOM 170 H 1 1 -0.174 -6.050 1.237 0.00 0.00 0 +ATOM 171 H 1 1 -0.924 -7.302 1.308 0.00 0.00 0 +ATOM 172 O 1 1 1.276 -5.318 1.764 0.00 0.00 0 +ATOM 173 H 1 1 1.322 -5.275 2.784 0.00 0.00 0 +ATOM 174 H 1 1 2.141 -5.857 1.564 0.00 0.00 0 +ATOM 175 O 1 1 -1.057 -6.247 5.218 0.00 0.00 0 +ATOM 176 H 1 1 -1.901 -5.989 4.847 0.00 0.00 0 +ATOM 177 H 1 1 -1.101 -7.160 4.942 0.00 0.00 0 +ATOM 178 O 1 1 1.121 -5.327 4.239 0.00 0.00 0 +ATOM 179 H 1 1 0.282 -5.732 4.646 0.00 0.00 0 +ATOM 180 H 1 1 1.211 -4.495 4.763 0.00 0.00 0 +ATOM 181 O 1 1 0.861 -2.728 1.238 0.00 0.00 0 +ATOM 182 H 1 1 1.177 -2.697 0.232 0.00 0.00 0 +ATOM 183 H 1 1 0.795 -3.682 1.429 0.00 0.00 0 +ATOM 184 O 1 1 -1.247 -1.435 2.112 0.00 0.00 0 +ATOM 185 H 1 1 -0.468 -1.775 1.632 0.00 0.00 0 +ATOM 186 H 1 1 -1.153 -0.473 1.882 0.00 0.00 0 +ATOM 187 O 1 1 1.066 -2.754 5.464 0.00 0.00 0 +ATOM 188 H 1 1 0.278 -2.247 5.209 0.00 0.00 0 +ATOM 189 H 1 1 1.729 -2.182 5.037 0.00 0.00 0 +ATOM 190 O 1 1 -1.145 -1.367 4.702 0.00 0.00 0 +ATOM 191 H 1 1 -1.298 -1.342 3.721 0.00 0.00 0 +ATOM 192 H 1 1 -1.063 -0.382 4.767 0.00 0.00 0 +ATOM 193 O 1 1 3.361 -6.971 1.325 0.00 0.00 0 +ATOM 194 H 1 1 4.293 -6.535 1.501 0.00 0.00 0 +ATOM 195 H 1 1 3.423 -7.905 1.709 0.00 0.00 0 +ATOM 196 O 1 1 5.613 -5.583 2.080 0.00 0.00 0 +ATOM 197 H 1 1 5.677 -5.443 3.026 0.00 0.00 0 +ATOM 198 H 1 1 5.420 -4.653 1.838 0.00 0.00 0 +ATOM 199 O 1 1 3.375 -6.371 5.086 0.00 0.00 0 +ATOM 200 H 1 1 2.574 -5.984 4.573 0.00 0.00 0 +ATOM 201 H 1 1 3.284 -7.380 4.950 0.00 0.00 0 +ATOM 202 O 1 1 5.905 -5.248 4.747 0.00 0.00 0 +ATOM 203 H 1 1 5.072 -5.781 5.044 0.00 0.00 0 +ATOM 204 H 1 1 5.566 -4.361 4.820 0.00 0.00 0 +ATOM 205 O 1 1 5.166 -3.019 1.405 0.00 0.00 0 +ATOM 206 H 1 1 5.959 -2.535 1.811 0.00 0.00 0 +ATOM 207 H 1 1 4.513 -2.362 1.841 0.00 0.00 0 +ATOM 208 O 1 1 3.069 -1.451 1.982 0.00 0.00 0 +ATOM 209 H 1 1 2.198 -1.841 1.746 0.00 0.00 0 +ATOM 210 H 1 1 2.878 -1.387 2.974 0.00 0.00 0 +ATOM 211 O 1 1 5.293 -2.541 5.009 0.00 0.00 0 +ATOM 212 H 1 1 5.450 -2.565 5.980 0.00 0.00 0 +ATOM 213 H 1 1 6.140 -2.140 4.750 0.00 0.00 0 +ATOM 214 O 1 1 2.987 -1.197 4.547 0.00 0.00 0 +ATOM 215 H 1 1 3.855 -1.550 4.719 0.00 0.00 0 +ATOM 216 H 1 1 3.037 -0.305 4.864 0.00 0.00 0 +ATOM 217 O 1 1 -5.611 1.127 1.440 0.00 0.00 0 +ATOM 218 H 1 1 -5.538 1.216 0.407 0.00 0.00 0 +ATOM 219 H 1 1 -6.544 1.668 1.589 0.00 0.00 0 +ATOM 220 O 1 1 -3.419 2.372 2.219 0.00 0.00 0 +ATOM 221 H 1 1 -4.207 1.844 1.946 0.00 0.00 0 +ATOM 222 H 1 1 -2.672 1.879 1.789 0.00 0.00 0 +ATOM 223 O 1 1 -5.686 1.248 5.270 0.00 0.00 0 +ATOM 224 H 1 1 -5.815 0.253 5.021 0.00 0.00 0 +ATOM 225 H 1 1 -6.537 1.635 5.059 0.00 0.00 0 +ATOM 226 O 1 1 -3.637 2.936 4.900 0.00 0.00 0 +ATOM 227 H 1 1 -3.522 2.600 3.972 0.00 0.00 0 +ATOM 228 H 1 1 -4.318 2.303 5.061 0.00 0.00 0 +ATOM 229 O 1 1 -3.441 5.208 1.736 0.00 0.00 0 +ATOM 230 H 1 1 -3.218 5.307 0.801 0.00 0.00 0 +ATOM 231 H 1 1 -3.418 4.220 1.912 0.00 0.00 0 +ATOM 232 O 1 1 -5.945 6.238 2.033 0.00 0.00 0 +ATOM 233 H 1 1 -5.016 6.013 1.769 0.00 0.00 0 +ATOM 234 H 1 1 -5.831 6.196 3.038 0.00 0.00 0 +ATOM 235 O 1 1 -3.263 5.384 5.545 0.00 0.00 0 +ATOM 236 H 1 1 -3.261 5.202 6.572 0.00 0.00 0 +ATOM 237 H 1 1 -3.451 4.417 5.204 0.00 0.00 0 +ATOM 238 O 1 1 -5.476 6.612 4.614 0.00 0.00 0 +ATOM 239 H 1 1 -5.318 7.550 4.774 0.00 0.00 0 +ATOM 240 H 1 1 -4.647 6.267 4.903 0.00 0.00 0 +ATOM 241 O 1 1 -1.366 1.040 1.254 0.00 0.00 0 +ATOM 242 H 1 1 -1.335 1.023 0.266 0.00 0.00 0 +ATOM 243 H 1 1 -0.569 1.693 1.416 0.00 0.00 0 +ATOM 244 O 1 1 0.997 2.307 1.887 0.00 0.00 0 +ATOM 245 H 1 1 0.971 2.286 2.849 0.00 0.00 0 +ATOM 246 H 1 1 1.834 1.758 1.706 0.00 0.00 0 +ATOM 247 O 1 1 -1.251 1.342 5.306 0.00 0.00 0 +ATOM 248 H 1 1 -1.796 2.129 5.181 0.00 0.00 0 +ATOM 249 H 1 1 -0.417 1.683 4.908 0.00 0.00 0 +ATOM 250 O 1 1 0.897 2.423 4.457 0.00 0.00 0 +ATOM 251 H 1 1 1.010 3.420 4.596 0.00 0.00 0 +ATOM 252 H 1 1 1.809 2.161 4.832 0.00 0.00 0 +ATOM 253 O 1 1 1.162 4.995 1.143 0.00 0.00 0 +ATOM 254 H 1 1 1.182 4.087 1.482 0.00 0.00 0 +ATOM 255 H 1 1 0.350 5.357 1.570 0.00 0.00 0 +ATOM 256 O 1 1 -1.047 6.684 2.021 0.00 0.00 0 +ATOM 257 H 1 1 -1.994 6.436 1.864 0.00 0.00 0 +ATOM 258 H 1 1 -1.100 6.874 2.975 0.00 0.00 0 +ATOM 259 O 1 1 0.935 5.069 5.134 0.00 0.00 0 +ATOM 260 H 1 1 1.019 5.064 6.136 0.00 0.00 0 +ATOM 261 H 1 1 1.620 5.752 5.009 0.00 0.00 0 +ATOM 262 O 1 1 -1.227 6.899 4.749 0.00 0.00 0 +ATOM 263 H 1 1 -2.109 6.492 5.031 0.00 0.00 0 +ATOM 264 H 1 1 -0.680 6.053 4.968 0.00 0.00 0 +ATOM 265 O 1 1 3.523 1.102 1.527 0.00 0.00 0 +ATOM 266 H 1 1 3.419 1.135 0.510 0.00 0.00 0 +ATOM 267 H 1 1 3.394 0.146 1.560 0.00 0.00 0 +ATOM 268 O 1 1 5.752 2.484 1.779 0.00 0.00 0 +ATOM 269 H 1 1 4.878 1.997 1.752 0.00 0.00 0 +ATOM 270 H 1 1 5.597 3.420 1.469 0.00 0.00 0 +ATOM 271 O 1 1 3.179 1.961 5.378 0.00 0.00 0 +ATOM 272 H 1 1 3.297 1.777 6.348 0.00 0.00 0 +ATOM 273 H 1 1 4.130 2.140 5.198 0.00 0.00 0 +ATOM 274 O 1 1 5.622 2.765 4.611 0.00 0.00 0 +ATOM 275 H 1 1 5.864 2.695 3.690 0.00 0.00 0 +ATOM 276 H 1 1 5.671 3.750 4.751 0.00 0.00 0 +ATOM 277 O 1 1 5.625 4.903 0.982 0.00 0.00 0 +ATOM 278 H 1 1 5.767 4.927 0.078 0.00 0.00 0 +ATOM 279 H 1 1 6.415 5.359 1.331 0.00 0.00 0 +ATOM 280 O 1 1 3.504 6.167 2.035 0.00 0.00 0 +ATOM 281 H 1 1 2.664 5.790 1.728 0.00 0.00 0 +ATOM 282 H 1 1 4.222 5.624 1.630 0.00 0.00 0 +ATOM 283 O 1 1 5.405 5.543 5.214 0.00 0.00 0 +ATOM 284 H 1 1 5.557 5.546 6.197 0.00 0.00 0 +ATOM 285 H 1 1 6.249 5.958 4.928 0.00 0.00 0 +ATOM 286 O 1 1 3.106 6.777 4.602 0.00 0.00 0 +ATOM 287 H 1 1 3.392 6.465 3.675 0.00 0.00 0 +ATOM 288 H 1 1 3.813 6.308 5.085 0.00 0.00 0 +END +TITLE Step: 910 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.082 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.498 -6.787 -5.342 0.00 0.00 0 +ATOM 2 H 1 1 -4.797 -6.194 -5.014 0.00 0.00 0 +ATOM 3 H 1 1 -6.258 -6.253 -4.921 0.00 0.00 0 +ATOM 4 O 1 1 -3.629 -5.123 -4.584 0.00 0.00 0 +ATOM 5 H 1 1 -3.176 -5.139 -3.729 0.00 0.00 0 +ATOM 6 H 1 1 -3.627 -4.166 -4.774 0.00 0.00 0 +ATOM 7 O 1 1 -5.225 -6.493 -1.092 0.00 0.00 0 +ATOM 8 H 1 1 -6.043 -5.978 -1.363 0.00 0.00 0 +ATOM 9 H 1 1 -5.447 -6.539 -0.088 0.00 0.00 0 +ATOM 10 O 1 1 -3.086 -5.144 -1.965 0.00 0.00 0 +ATOM 11 H 1 1 -3.843 -5.698 -1.669 0.00 0.00 0 +ATOM 12 H 1 1 -3.449 -4.287 -1.737 0.00 0.00 0 +ATOM 13 O 1 1 -3.685 -2.438 -5.221 0.00 0.00 0 +ATOM 14 H 1 1 -2.801 -2.080 -4.951 0.00 0.00 0 +ATOM 15 H 1 1 -3.701 -2.200 -6.187 0.00 0.00 0 +ATOM 16 O 1 1 -5.817 -1.004 -4.528 0.00 0.00 0 +ATOM 17 H 1 1 -5.058 -1.592 -4.551 0.00 0.00 0 +ATOM 18 H 1 1 -5.852 -1.009 -3.526 0.00 0.00 0 +ATOM 19 O 1 1 -3.599 -2.424 -1.401 0.00 0.00 0 +ATOM 20 H 1 1 -2.709 -2.113 -1.640 0.00 0.00 0 +ATOM 21 H 1 1 -3.624 -2.367 -0.394 0.00 0.00 0 +ATOM 22 O 1 1 -5.851 -1.168 -1.973 0.00 0.00 0 +ATOM 23 H 1 1 -4.990 -1.634 -1.679 0.00 0.00 0 +ATOM 24 H 1 1 -6.431 -1.862 -1.557 0.00 0.00 0 +ATOM 25 O 1 1 -1.153 -6.501 -5.118 0.00 0.00 0 +ATOM 26 H 1 1 -2.012 -6.123 -4.942 0.00 0.00 0 +ATOM 27 H 1 1 -1.108 -6.346 -6.106 0.00 0.00 0 +ATOM 28 O 1 1 1.302 -5.167 -4.711 0.00 0.00 0 +ATOM 29 H 1 1 0.494 -5.747 -4.749 0.00 0.00 0 +ATOM 30 H 1 1 1.492 -5.116 -3.741 0.00 0.00 0 +ATOM 31 O 1 1 -0.824 -6.469 -1.693 0.00 0.00 0 +ATOM 32 H 1 1 -1.628 -5.931 -1.851 0.00 0.00 0 +ATOM 33 H 1 1 -0.978 -6.452 -0.669 0.00 0.00 0 +ATOM 34 O 1 1 1.408 -5.273 -2.085 0.00 0.00 0 +ATOM 35 H 1 1 0.509 -5.699 -1.911 0.00 0.00 0 +ATOM 36 H 1 1 2.060 -5.946 -1.799 0.00 0.00 0 +ATOM 37 O 1 1 1.012 -2.610 -4.899 0.00 0.00 0 +ATOM 38 H 1 1 1.039 -3.562 -4.837 0.00 0.00 0 +ATOM 39 H 1 1 1.106 -2.701 -5.885 0.00 0.00 0 +ATOM 40 O 1 1 -1.402 -1.391 -4.453 0.00 0.00 0 +ATOM 41 H 1 1 -0.483 -1.825 -4.532 0.00 0.00 0 +ATOM 42 H 1 1 -1.515 -1.477 -3.425 0.00 0.00 0 +ATOM 43 O 1 1 1.314 -2.716 -1.266 0.00 0.00 0 +ATOM 44 H 1 1 1.425 -3.593 -1.718 0.00 0.00 0 +ATOM 45 H 1 1 2.075 -2.177 -1.664 0.00 0.00 0 +ATOM 46 O 1 1 -1.167 -1.491 -1.930 0.00 0.00 0 +ATOM 47 H 1 1 -0.320 -1.887 -1.719 0.00 0.00 0 +ATOM 48 H 1 1 -0.912 -0.569 -1.616 0.00 0.00 0 +ATOM 49 O 1 1 3.820 -6.063 -5.364 0.00 0.00 0 +ATOM 50 H 1 1 2.919 -5.625 -5.241 0.00 0.00 0 +ATOM 51 H 1 1 3.753 -6.138 -6.398 0.00 0.00 0 +ATOM 52 O 1 1 6.028 -5.137 -4.564 0.00 0.00 0 +ATOM 53 H 1 1 5.104 -5.511 -4.888 0.00 0.00 0 +ATOM 54 H 1 1 6.098 -4.364 -5.125 0.00 0.00 0 +ATOM 55 O 1 1 3.518 -6.786 -1.271 0.00 0.00 0 +ATOM 56 H 1 1 3.525 -7.720 -1.474 0.00 0.00 0 +ATOM 57 H 1 1 3.416 -6.915 -0.293 0.00 0.00 0 +ATOM 58 O 1 1 6.058 -5.447 -2.031 0.00 0.00 0 +ATOM 59 H 1 1 6.057 -5.334 -3.006 0.00 0.00 0 +ATOM 60 H 1 1 5.329 -6.023 -1.970 0.00 0.00 0 +ATOM 61 O 1 1 5.666 -2.369 -5.565 0.00 0.00 0 +ATOM 62 H 1 1 6.378 -1.810 -5.194 0.00 0.00 0 +ATOM 63 H 1 1 4.958 -1.786 -5.284 0.00 0.00 0 +ATOM 64 O 1 1 3.297 -1.195 -4.573 0.00 0.00 0 +ATOM 65 H 1 1 2.383 -1.488 -4.670 0.00 0.00 0 +ATOM 66 H 1 1 3.335 -1.246 -3.651 0.00 0.00 0 +ATOM 67 O 1 1 6.107 -3.034 -1.150 0.00 0.00 0 +ATOM 68 H 1 1 6.248 -3.997 -1.406 0.00 0.00 0 +ATOM 69 H 1 1 5.804 -3.204 -0.307 0.00 0.00 0 +ATOM 70 O 1 1 3.450 -1.359 -2.033 0.00 0.00 0 +ATOM 71 H 1 1 4.297 -1.723 -1.640 0.00 0.00 0 +ATOM 72 H 1 1 3.548 -0.457 -1.648 0.00 0.00 0 +ATOM 73 O 1 1 -5.845 1.553 -5.211 0.00 0.00 0 +ATOM 74 H 1 1 -5.888 0.632 -4.855 0.00 0.00 0 +ATOM 75 H 1 1 -5.707 1.323 -6.200 0.00 0.00 0 +ATOM 76 O 1 1 -3.498 2.907 -4.359 0.00 0.00 0 +ATOM 77 H 1 1 -4.184 2.349 -4.704 0.00 0.00 0 +ATOM 78 H 1 1 -2.716 2.353 -4.598 0.00 0.00 0 +ATOM 79 O 1 1 -5.677 1.398 -1.161 0.00 0.00 0 +ATOM 80 H 1 1 -5.869 0.484 -1.500 0.00 0.00 0 +ATOM 81 H 1 1 -6.532 1.749 -1.514 0.00 0.00 0 +ATOM 82 O 1 1 -3.194 2.904 -1.806 0.00 0.00 0 +ATOM 83 H 1 1 -3.448 2.807 -2.750 0.00 0.00 0 +ATOM 84 H 1 1 -3.981 2.417 -1.513 0.00 0.00 0 +ATOM 85 O 1 1 -3.101 5.428 -4.997 0.00 0.00 0 +ATOM 86 H 1 1 -3.337 4.558 -4.549 0.00 0.00 0 +ATOM 87 H 1 1 -3.975 5.849 -4.830 0.00 0.00 0 +ATOM 88 O 1 1 -5.398 6.427 -4.495 0.00 0.00 0 +ATOM 89 H 1 1 -5.344 7.346 -4.855 0.00 0.00 0 +ATOM 90 H 1 1 -5.440 6.473 -3.525 0.00 0.00 0 +ATOM 91 O 1 1 -3.136 5.463 -0.894 0.00 0.00 0 +ATOM 92 H 1 1 -3.123 4.540 -1.306 0.00 0.00 0 +ATOM 93 H 1 1 -2.277 5.801 -1.199 0.00 0.00 0 +ATOM 94 O 1 1 -5.524 6.619 -1.904 0.00 0.00 0 +ATOM 95 H 1 1 -5.295 7.561 -1.679 0.00 0.00 0 +ATOM 96 H 1 1 -4.835 6.170 -1.374 0.00 0.00 0 +ATOM 97 O 1 1 -1.499 1.257 -5.236 0.00 0.00 0 +ATOM 98 H 1 1 -1.593 0.292 -4.994 0.00 0.00 0 +ATOM 99 H 1 1 -1.423 1.168 -6.225 0.00 0.00 0 +ATOM 100 O 1 1 1.096 2.581 -4.685 0.00 0.00 0 +ATOM 101 H 1 1 0.219 2.198 -5.035 0.00 0.00 0 +ATOM 102 H 1 1 1.137 3.506 -5.079 0.00 0.00 0 +ATOM 103 O 1 1 -1.124 1.192 -1.276 0.00 0.00 0 +ATOM 104 H 1 1 -1.807 1.788 -1.652 0.00 0.00 0 +ATOM 105 H 1 1 -0.338 1.650 -1.684 0.00 0.00 0 +ATOM 106 O 1 1 1.366 2.365 -2.254 0.00 0.00 0 +ATOM 107 H 1 1 1.193 2.425 -3.273 0.00 0.00 0 +ATOM 108 H 1 1 1.511 3.288 -2.046 0.00 0.00 0 +ATOM 109 O 1 1 1.157 5.254 -5.379 0.00 0.00 0 +ATOM 110 H 1 1 0.369 5.676 -4.960 0.00 0.00 0 +ATOM 111 H 1 1 1.856 5.728 -5.009 0.00 0.00 0 +ATOM 112 O 1 1 -0.902 6.562 -4.552 0.00 0.00 0 +ATOM 113 H 1 1 -1.084 7.476 -4.946 0.00 0.00 0 +ATOM 114 H 1 1 -1.815 6.175 -4.725 0.00 0.00 0 +ATOM 115 O 1 1 1.452 4.988 -1.447 0.00 0.00 0 +ATOM 116 H 1 1 0.742 5.653 -1.703 0.00 0.00 0 +ATOM 117 H 1 1 1.179 4.903 -0.490 0.00 0.00 0 +ATOM 118 O 1 1 -0.582 6.525 -1.973 0.00 0.00 0 +ATOM 119 H 1 1 -0.734 7.504 -1.902 0.00 0.00 0 +ATOM 120 H 1 1 -0.736 6.423 -2.932 0.00 0.00 0 +ATOM 121 O 1 1 3.542 1.355 -5.201 0.00 0.00 0 +ATOM 122 H 1 1 3.511 0.362 -4.947 0.00 0.00 0 +ATOM 123 H 1 1 2.630 1.618 -5.112 0.00 0.00 0 +ATOM 124 O 1 1 5.598 2.941 -4.713 0.00 0.00 0 +ATOM 125 H 1 1 6.424 2.378 -4.892 0.00 0.00 0 +ATOM 126 H 1 1 4.906 2.345 -5.063 0.00 0.00 0 +ATOM 127 O 1 1 3.509 0.978 -1.137 0.00 0.00 0 +ATOM 128 H 1 1 2.743 1.413 -1.582 0.00 0.00 0 +ATOM 129 H 1 1 4.195 1.616 -1.455 0.00 0.00 0 +ATOM 130 O 1 1 5.550 2.449 -2.098 0.00 0.00 0 +ATOM 131 H 1 1 5.526 2.570 -3.055 0.00 0.00 0 +ATOM 132 H 1 1 5.688 3.417 -1.837 0.00 0.00 0 +ATOM 133 O 1 1 5.698 5.492 -5.315 0.00 0.00 0 +ATOM 134 H 1 1 6.594 5.768 -5.047 0.00 0.00 0 +ATOM 135 H 1 1 5.556 4.510 -4.976 0.00 0.00 0 +ATOM 136 O 1 1 3.497 6.809 -4.440 0.00 0.00 0 +ATOM 137 H 1 1 3.581 7.665 -4.898 0.00 0.00 0 +ATOM 138 H 1 1 4.255 6.369 -4.887 0.00 0.00 0 +ATOM 139 O 1 1 5.774 4.946 -1.732 0.00 0.00 0 +ATOM 140 H 1 1 6.472 5.656 -1.695 0.00 0.00 0 +ATOM 141 H 1 1 4.977 5.479 -1.942 0.00 0.00 0 +ATOM 142 O 1 1 3.558 6.434 -1.936 0.00 0.00 0 +ATOM 143 H 1 1 2.811 5.761 -1.870 0.00 0.00 0 +ATOM 144 H 1 1 3.553 6.672 -2.940 0.00 0.00 0 +ATOM 145 O 1 1 -5.703 -6.705 1.421 0.00 0.00 0 +ATOM 146 H 1 1 -6.565 -6.278 1.755 0.00 0.00 0 +ATOM 147 H 1 1 -5.864 -7.620 1.834 0.00 0.00 0 +ATOM 148 O 1 1 -3.501 -5.115 1.600 0.00 0.00 0 +ATOM 149 H 1 1 -4.269 -5.664 1.490 0.00 0.00 0 +ATOM 150 H 1 1 -2.767 -5.583 1.157 0.00 0.00 0 +ATOM 151 O 1 1 -5.251 -6.420 5.104 0.00 0.00 0 +ATOM 152 H 1 1 -5.205 -6.528 6.088 0.00 0.00 0 +ATOM 153 H 1 1 -6.103 -5.878 5.060 0.00 0.00 0 +ATOM 154 O 1 1 -3.256 -5.043 4.306 0.00 0.00 0 +ATOM 155 H 1 1 -3.278 -4.974 3.343 0.00 0.00 0 +ATOM 156 H 1 1 -3.961 -5.717 4.488 0.00 0.00 0 +ATOM 157 O 1 1 -3.615 -2.321 1.276 0.00 0.00 0 +ATOM 158 H 1 1 -3.429 -3.296 1.409 0.00 0.00 0 +ATOM 159 H 1 1 -2.751 -1.909 1.531 0.00 0.00 0 +ATOM 160 O 1 1 -6.108 -1.540 2.078 0.00 0.00 0 +ATOM 161 H 1 1 -5.311 -1.824 1.661 0.00 0.00 0 +ATOM 162 H 1 1 -5.925 -0.584 1.919 0.00 0.00 0 +ATOM 163 O 1 1 -3.557 -2.442 5.169 0.00 0.00 0 +ATOM 164 H 1 1 -3.395 -3.426 4.976 0.00 0.00 0 +ATOM 165 H 1 1 -2.648 -2.114 5.068 0.00 0.00 0 +ATOM 166 O 1 1 -5.925 -1.259 4.615 0.00 0.00 0 +ATOM 167 H 1 1 -5.922 -1.515 3.644 0.00 0.00 0 +ATOM 168 H 1 1 -5.095 -1.724 4.952 0.00 0.00 0 +ATOM 169 O 1 1 -1.026 -6.393 0.906 0.00 0.00 0 +ATOM 170 H 1 1 -0.165 -6.030 1.248 0.00 0.00 0 +ATOM 171 H 1 1 -0.889 -7.272 1.221 0.00 0.00 0 +ATOM 172 O 1 1 1.277 -5.318 1.761 0.00 0.00 0 +ATOM 173 H 1 1 1.339 -5.277 2.787 0.00 0.00 0 +ATOM 174 H 1 1 2.055 -5.872 1.586 0.00 0.00 0 +ATOM 175 O 1 1 -1.053 -6.242 5.217 0.00 0.00 0 +ATOM 176 H 1 1 -1.895 -5.883 4.856 0.00 0.00 0 +ATOM 177 H 1 1 -1.086 -7.232 4.915 0.00 0.00 0 +ATOM 178 O 1 1 1.132 -5.328 4.226 0.00 0.00 0 +ATOM 179 H 1 1 0.319 -5.673 4.632 0.00 0.00 0 +ATOM 180 H 1 1 1.197 -4.515 4.774 0.00 0.00 0 +ATOM 181 O 1 1 0.859 -2.732 1.235 0.00 0.00 0 +ATOM 182 H 1 1 1.188 -2.710 0.252 0.00 0.00 0 +ATOM 183 H 1 1 0.840 -3.686 1.411 0.00 0.00 0 +ATOM 184 O 1 1 -1.241 -1.431 2.100 0.00 0.00 0 +ATOM 185 H 1 1 -0.417 -1.762 1.702 0.00 0.00 0 +ATOM 186 H 1 1 -1.172 -0.475 1.890 0.00 0.00 0 +ATOM 187 O 1 1 1.071 -2.749 5.457 0.00 0.00 0 +ATOM 188 H 1 1 0.222 -2.220 5.215 0.00 0.00 0 +ATOM 189 H 1 1 1.756 -2.173 4.990 0.00 0.00 0 +ATOM 190 O 1 1 -1.145 -1.354 4.704 0.00 0.00 0 +ATOM 191 H 1 1 -1.216 -1.365 3.707 0.00 0.00 0 +ATOM 192 H 1 1 -1.078 -0.376 4.763 0.00 0.00 0 +ATOM 193 O 1 1 3.369 -6.968 1.322 0.00 0.00 0 +ATOM 194 H 1 1 4.274 -6.592 1.521 0.00 0.00 0 +ATOM 195 H 1 1 3.439 -7.850 1.716 0.00 0.00 0 +ATOM 196 O 1 1 5.615 -5.578 2.074 0.00 0.00 0 +ATOM 197 H 1 1 5.662 -5.468 3.047 0.00 0.00 0 +ATOM 198 H 1 1 5.403 -4.640 1.760 0.00 0.00 0 +ATOM 199 O 1 1 3.376 -6.375 5.081 0.00 0.00 0 +ATOM 200 H 1 1 2.594 -5.998 4.574 0.00 0.00 0 +ATOM 201 H 1 1 3.301 -7.394 4.940 0.00 0.00 0 +ATOM 202 O 1 1 5.913 -5.252 4.730 0.00 0.00 0 +ATOM 203 H 1 1 5.133 -5.739 5.008 0.00 0.00 0 +ATOM 204 H 1 1 5.542 -4.322 4.823 0.00 0.00 0 +ATOM 205 O 1 1 5.182 -3.025 1.413 0.00 0.00 0 +ATOM 206 H 1 1 5.952 -2.517 1.776 0.00 0.00 0 +ATOM 207 H 1 1 4.550 -2.352 1.811 0.00 0.00 0 +ATOM 208 O 1 1 3.057 -1.455 1.989 0.00 0.00 0 +ATOM 209 H 1 1 2.250 -1.910 1.704 0.00 0.00 0 +ATOM 210 H 1 1 2.890 -1.339 2.952 0.00 0.00 0 +ATOM 211 O 1 1 5.291 -2.546 4.991 0.00 0.00 0 +ATOM 212 H 1 1 5.463 -2.580 5.965 0.00 0.00 0 +ATOM 213 H 1 1 6.161 -2.064 4.771 0.00 0.00 0 +ATOM 214 O 1 1 2.994 -1.206 4.531 0.00 0.00 0 +ATOM 215 H 1 1 3.875 -1.608 4.741 0.00 0.00 0 +ATOM 216 H 1 1 3.061 -0.296 4.880 0.00 0.00 0 +ATOM 217 O 1 1 -5.621 1.132 1.427 0.00 0.00 0 +ATOM 218 H 1 1 -5.542 1.210 0.453 0.00 0.00 0 +ATOM 219 H 1 1 -6.497 1.624 1.572 0.00 0.00 0 +ATOM 220 O 1 1 -3.417 2.378 2.221 0.00 0.00 0 +ATOM 221 H 1 1 -4.237 1.829 1.934 0.00 0.00 0 +ATOM 222 H 1 1 -2.655 1.831 1.816 0.00 0.00 0 +ATOM 223 O 1 1 -5.692 1.259 5.261 0.00 0.00 0 +ATOM 224 H 1 1 -5.858 0.283 5.059 0.00 0.00 0 +ATOM 225 H 1 1 -6.556 1.702 4.988 0.00 0.00 0 +ATOM 226 O 1 1 -3.638 2.932 4.896 0.00 0.00 0 +ATOM 227 H 1 1 -3.503 2.613 3.920 0.00 0.00 0 +ATOM 228 H 1 1 -4.346 2.225 5.130 0.00 0.00 0 +ATOM 229 O 1 1 -3.455 5.204 1.722 0.00 0.00 0 +ATOM 230 H 1 1 -3.279 5.368 0.768 0.00 0.00 0 +ATOM 231 H 1 1 -3.402 4.220 1.898 0.00 0.00 0 +ATOM 232 O 1 1 -5.939 6.245 2.021 0.00 0.00 0 +ATOM 233 H 1 1 -5.028 6.020 1.775 0.00 0.00 0 +ATOM 234 H 1 1 -5.885 6.195 2.981 0.00 0.00 0 +ATOM 235 O 1 1 -3.280 5.377 5.536 0.00 0.00 0 +ATOM 236 H 1 1 -3.232 5.246 6.501 0.00 0.00 0 +ATOM 237 H 1 1 -3.447 4.425 5.209 0.00 0.00 0 +ATOM 238 O 1 1 -5.479 6.600 4.595 0.00 0.00 0 +ATOM 239 H 1 1 -5.321 7.619 4.793 0.00 0.00 0 +ATOM 240 H 1 1 -4.638 6.233 4.861 0.00 0.00 0 +ATOM 241 O 1 1 -1.365 1.051 1.242 0.00 0.00 0 +ATOM 242 H 1 1 -1.308 1.070 0.244 0.00 0.00 0 +ATOM 243 H 1 1 -0.547 1.715 1.462 0.00 0.00 0 +ATOM 244 O 1 1 1.006 2.300 1.883 0.00 0.00 0 +ATOM 245 H 1 1 0.992 2.302 2.860 0.00 0.00 0 +ATOM 246 H 1 1 1.818 1.832 1.750 0.00 0.00 0 +ATOM 247 O 1 1 -1.259 1.332 5.305 0.00 0.00 0 +ATOM 248 H 1 1 -1.847 2.130 5.229 0.00 0.00 0 +ATOM 249 H 1 1 -0.395 1.745 4.881 0.00 0.00 0 +ATOM 250 O 1 1 0.907 2.438 4.442 0.00 0.00 0 +ATOM 251 H 1 1 0.953 3.392 4.643 0.00 0.00 0 +ATOM 252 H 1 1 1.796 2.169 4.796 0.00 0.00 0 +ATOM 253 O 1 1 1.160 4.995 1.136 0.00 0.00 0 +ATOM 254 H 1 1 1.217 4.059 1.430 0.00 0.00 0 +ATOM 255 H 1 1 0.385 5.365 1.560 0.00 0.00 0 +ATOM 256 O 1 1 -1.034 6.696 2.015 0.00 0.00 0 +ATOM 257 H 1 1 -1.949 6.441 1.889 0.00 0.00 0 +ATOM 258 H 1 1 -1.103 6.822 2.949 0.00 0.00 0 +ATOM 259 O 1 1 0.908 5.066 5.131 0.00 0.00 0 +ATOM 260 H 1 1 1.021 5.052 6.137 0.00 0.00 0 +ATOM 261 H 1 1 1.654 5.728 4.958 0.00 0.00 0 +ATOM 262 O 1 1 -1.228 6.904 4.748 0.00 0.00 0 +ATOM 263 H 1 1 -2.079 6.473 4.999 0.00 0.00 0 +ATOM 264 H 1 1 -0.696 6.113 4.904 0.00 0.00 0 +ATOM 265 O 1 1 3.509 1.095 1.530 0.00 0.00 0 +ATOM 266 H 1 1 3.485 1.127 0.552 0.00 0.00 0 +ATOM 267 H 1 1 3.378 0.063 1.582 0.00 0.00 0 +ATOM 268 O 1 1 5.753 2.470 1.773 0.00 0.00 0 +ATOM 269 H 1 1 4.834 2.029 1.740 0.00 0.00 0 +ATOM 270 H 1 1 5.615 3.430 1.454 0.00 0.00 0 +ATOM 271 O 1 1 3.179 1.956 5.384 0.00 0.00 0 +ATOM 272 H 1 1 3.291 1.798 6.373 0.00 0.00 0 +ATOM 273 H 1 1 4.178 2.152 5.200 0.00 0.00 0 +ATOM 274 O 1 1 5.617 2.777 4.597 0.00 0.00 0 +ATOM 275 H 1 1 5.867 2.714 3.666 0.00 0.00 0 +ATOM 276 H 1 1 5.673 3.727 4.699 0.00 0.00 0 +ATOM 277 O 1 1 5.621 4.921 0.980 0.00 0.00 0 +ATOM 278 H 1 1 5.773 4.956 0.018 0.00 0.00 0 +ATOM 279 H 1 1 6.449 5.362 1.321 0.00 0.00 0 +ATOM 280 O 1 1 3.502 6.181 2.051 0.00 0.00 0 +ATOM 281 H 1 1 2.619 5.766 1.680 0.00 0.00 0 +ATOM 282 H 1 1 4.165 5.588 1.597 0.00 0.00 0 +ATOM 283 O 1 1 5.404 5.534 5.202 0.00 0.00 0 +ATOM 284 H 1 1 5.545 5.546 6.206 0.00 0.00 0 +ATOM 285 H 1 1 6.271 5.872 4.915 0.00 0.00 0 +ATOM 286 O 1 1 3.101 6.786 4.586 0.00 0.00 0 +ATOM 287 H 1 1 3.439 6.522 3.726 0.00 0.00 0 +ATOM 288 H 1 1 3.801 6.303 5.183 0.00 0.00 0 +END +TITLE Step: 920 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.063 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.505 -6.786 -5.317 0.00 0.00 0 +ATOM 2 H 1 1 -4.738 -6.176 -5.004 0.00 0.00 0 +ATOM 3 H 1 1 -6.203 -6.232 -4.990 0.00 0.00 0 +ATOM 4 O 1 1 -3.627 -5.150 -4.575 0.00 0.00 0 +ATOM 5 H 1 1 -3.167 -5.088 -3.742 0.00 0.00 0 +ATOM 6 H 1 1 -3.621 -4.216 -4.760 0.00 0.00 0 +ATOM 7 O 1 1 -5.226 -6.499 -1.085 0.00 0.00 0 +ATOM 8 H 1 1 -6.008 -5.986 -1.316 0.00 0.00 0 +ATOM 9 H 1 1 -5.445 -6.546 -0.071 0.00 0.00 0 +ATOM 10 O 1 1 -3.076 -5.145 -1.969 0.00 0.00 0 +ATOM 11 H 1 1 -3.837 -5.811 -1.652 0.00 0.00 0 +ATOM 12 H 1 1 -3.443 -4.255 -1.760 0.00 0.00 0 +ATOM 13 O 1 1 -3.679 -2.435 -5.211 0.00 0.00 0 +ATOM 14 H 1 1 -2.833 -2.068 -4.932 0.00 0.00 0 +ATOM 15 H 1 1 -3.729 -2.251 -6.148 0.00 0.00 0 +ATOM 16 O 1 1 -5.814 -1.014 -4.520 0.00 0.00 0 +ATOM 17 H 1 1 -5.061 -1.609 -4.540 0.00 0.00 0 +ATOM 18 H 1 1 -5.804 -1.020 -3.494 0.00 0.00 0 +ATOM 19 O 1 1 -3.598 -2.433 -1.389 0.00 0.00 0 +ATOM 20 H 1 1 -2.671 -2.101 -1.630 0.00 0.00 0 +ATOM 21 H 1 1 -3.657 -2.330 -0.371 0.00 0.00 0 +ATOM 22 O 1 1 -5.850 -1.184 -1.966 0.00 0.00 0 +ATOM 23 H 1 1 -4.988 -1.627 -1.742 0.00 0.00 0 +ATOM 24 H 1 1 -6.441 -1.861 -1.588 0.00 0.00 0 +ATOM 25 O 1 1 -1.149 -6.491 -5.106 0.00 0.00 0 +ATOM 26 H 1 1 -2.039 -6.091 -4.936 0.00 0.00 0 +ATOM 27 H 1 1 -1.096 -6.399 -6.079 0.00 0.00 0 +ATOM 28 O 1 1 1.314 -5.172 -4.692 0.00 0.00 0 +ATOM 29 H 1 1 0.455 -5.753 -4.785 0.00 0.00 0 +ATOM 30 H 1 1 1.495 -5.130 -3.778 0.00 0.00 0 +ATOM 31 O 1 1 -0.812 -6.464 -1.705 0.00 0.00 0 +ATOM 32 H 1 1 -1.659 -5.935 -1.907 0.00 0.00 0 +ATOM 33 H 1 1 -0.966 -6.422 -0.674 0.00 0.00 0 +ATOM 34 O 1 1 1.405 -5.272 -2.088 0.00 0.00 0 +ATOM 35 H 1 1 0.531 -5.704 -1.923 0.00 0.00 0 +ATOM 36 H 1 1 2.065 -5.919 -1.818 0.00 0.00 0 +ATOM 37 O 1 1 1.002 -2.605 -4.901 0.00 0.00 0 +ATOM 38 H 1 1 1.022 -3.566 -4.811 0.00 0.00 0 +ATOM 39 H 1 1 1.083 -2.715 -5.891 0.00 0.00 0 +ATOM 40 O 1 1 -1.400 -1.407 -4.455 0.00 0.00 0 +ATOM 41 H 1 1 -0.492 -1.827 -4.574 0.00 0.00 0 +ATOM 42 H 1 1 -1.462 -1.451 -3.492 0.00 0.00 0 +ATOM 43 O 1 1 1.296 -2.702 -1.268 0.00 0.00 0 +ATOM 44 H 1 1 1.462 -3.621 -1.740 0.00 0.00 0 +ATOM 45 H 1 1 2.029 -2.161 -1.650 0.00 0.00 0 +ATOM 46 O 1 1 -1.166 -1.480 -1.929 0.00 0.00 0 +ATOM 47 H 1 1 -0.341 -1.931 -1.690 0.00 0.00 0 +ATOM 48 H 1 1 -0.955 -0.592 -1.644 0.00 0.00 0 +ATOM 49 O 1 1 3.829 -6.060 -5.358 0.00 0.00 0 +ATOM 50 H 1 1 2.938 -5.571 -5.208 0.00 0.00 0 +ATOM 51 H 1 1 3.760 -6.139 -6.361 0.00 0.00 0 +ATOM 52 O 1 1 6.019 -5.129 -4.558 0.00 0.00 0 +ATOM 53 H 1 1 5.117 -5.488 -4.894 0.00 0.00 0 +ATOM 54 H 1 1 6.060 -4.288 -5.107 0.00 0.00 0 +ATOM 55 O 1 1 3.530 -6.780 -1.272 0.00 0.00 0 +ATOM 56 H 1 1 3.577 -7.788 -1.434 0.00 0.00 0 +ATOM 57 H 1 1 3.423 -6.856 -0.334 0.00 0.00 0 +ATOM 58 O 1 1 6.057 -5.450 -2.029 0.00 0.00 0 +ATOM 59 H 1 1 6.061 -5.303 -3.004 0.00 0.00 0 +ATOM 60 H 1 1 5.255 -6.019 -1.952 0.00 0.00 0 +ATOM 61 O 1 1 5.661 -2.380 -5.548 0.00 0.00 0 +ATOM 62 H 1 1 6.340 -1.828 -5.140 0.00 0.00 0 +ATOM 63 H 1 1 4.897 -1.771 -5.217 0.00 0.00 0 +ATOM 64 O 1 1 3.293 -1.209 -4.583 0.00 0.00 0 +ATOM 65 H 1 1 2.386 -1.506 -4.696 0.00 0.00 0 +ATOM 66 H 1 1 3.364 -1.241 -3.573 0.00 0.00 0 +ATOM 67 O 1 1 6.101 -3.045 -1.155 0.00 0.00 0 +ATOM 68 H 1 1 6.150 -4.041 -1.446 0.00 0.00 0 +ATOM 69 H 1 1 5.769 -3.166 -0.236 0.00 0.00 0 +ATOM 70 O 1 1 3.456 -1.367 -2.029 0.00 0.00 0 +ATOM 71 H 1 1 4.205 -1.743 -1.652 0.00 0.00 0 +ATOM 72 H 1 1 3.578 -0.438 -1.646 0.00 0.00 0 +ATOM 73 O 1 1 -5.832 1.551 -5.208 0.00 0.00 0 +ATOM 74 H 1 1 -5.850 0.619 -4.832 0.00 0.00 0 +ATOM 75 H 1 1 -5.706 1.386 -6.153 0.00 0.00 0 +ATOM 76 O 1 1 -3.503 2.906 -4.362 0.00 0.00 0 +ATOM 77 H 1 1 -4.244 2.304 -4.640 0.00 0.00 0 +ATOM 78 H 1 1 -2.706 2.346 -4.649 0.00 0.00 0 +ATOM 79 O 1 1 -5.660 1.385 -1.157 0.00 0.00 0 +ATOM 80 H 1 1 -5.815 0.453 -1.531 0.00 0.00 0 +ATOM 81 H 1 1 -6.494 1.752 -1.585 0.00 0.00 0 +ATOM 82 O 1 1 -3.202 2.889 -1.803 0.00 0.00 0 +ATOM 83 H 1 1 -3.377 2.778 -2.729 0.00 0.00 0 +ATOM 84 H 1 1 -4.005 2.435 -1.483 0.00 0.00 0 +ATOM 85 O 1 1 -3.098 5.426 -4.990 0.00 0.00 0 +ATOM 86 H 1 1 -3.330 4.604 -4.534 0.00 0.00 0 +ATOM 87 H 1 1 -3.974 5.863 -4.807 0.00 0.00 0 +ATOM 88 O 1 1 -5.390 6.432 -4.475 0.00 0.00 0 +ATOM 89 H 1 1 -5.367 7.377 -4.818 0.00 0.00 0 +ATOM 90 H 1 1 -5.507 6.553 -3.453 0.00 0.00 0 +ATOM 91 O 1 1 -3.138 5.466 -0.893 0.00 0.00 0 +ATOM 92 H 1 1 -3.108 4.588 -1.330 0.00 0.00 0 +ATOM 93 H 1 1 -2.334 5.806 -1.220 0.00 0.00 0 +ATOM 94 O 1 1 -5.528 6.614 -1.892 0.00 0.00 0 +ATOM 95 H 1 1 -5.317 7.539 -1.646 0.00 0.00 0 +ATOM 96 H 1 1 -4.818 6.183 -1.385 0.00 0.00 0 +ATOM 97 O 1 1 -1.500 1.260 -5.215 0.00 0.00 0 +ATOM 98 H 1 1 -1.576 0.283 -5.026 0.00 0.00 0 +ATOM 99 H 1 1 -1.486 1.176 -6.215 0.00 0.00 0 +ATOM 100 O 1 1 1.103 2.591 -4.687 0.00 0.00 0 +ATOM 101 H 1 1 0.277 2.165 -5.017 0.00 0.00 0 +ATOM 102 H 1 1 1.136 3.480 -5.048 0.00 0.00 0 +ATOM 103 O 1 1 -1.129 1.200 -1.270 0.00 0.00 0 +ATOM 104 H 1 1 -1.825 1.751 -1.610 0.00 0.00 0 +ATOM 105 H 1 1 -0.320 1.634 -1.684 0.00 0.00 0 +ATOM 106 O 1 1 1.373 2.366 -2.237 0.00 0.00 0 +ATOM 107 H 1 1 1.169 2.451 -3.288 0.00 0.00 0 +ATOM 108 H 1 1 1.406 3.325 -2.009 0.00 0.00 0 +ATOM 109 O 1 1 1.152 5.246 -5.381 0.00 0.00 0 +ATOM 110 H 1 1 0.321 5.725 -4.964 0.00 0.00 0 +ATOM 111 H 1 1 1.847 5.779 -4.999 0.00 0.00 0 +ATOM 112 O 1 1 -0.897 6.559 -4.555 0.00 0.00 0 +ATOM 113 H 1 1 -1.045 7.394 -4.938 0.00 0.00 0 +ATOM 114 H 1 1 -1.772 6.185 -4.747 0.00 0.00 0 +ATOM 115 O 1 1 1.455 4.995 -1.455 0.00 0.00 0 +ATOM 116 H 1 1 0.777 5.650 -1.680 0.00 0.00 0 +ATOM 117 H 1 1 1.167 4.892 -0.501 0.00 0.00 0 +ATOM 118 O 1 1 -0.598 6.535 -1.956 0.00 0.00 0 +ATOM 119 H 1 1 -0.724 7.554 -1.879 0.00 0.00 0 +ATOM 120 H 1 1 -0.677 6.472 -2.980 0.00 0.00 0 +ATOM 121 O 1 1 3.535 1.356 -5.202 0.00 0.00 0 +ATOM 122 H 1 1 3.511 0.371 -4.974 0.00 0.00 0 +ATOM 123 H 1 1 2.595 1.648 -5.121 0.00 0.00 0 +ATOM 124 O 1 1 5.594 2.929 -4.715 0.00 0.00 0 +ATOM 125 H 1 1 6.440 2.378 -4.844 0.00 0.00 0 +ATOM 126 H 1 1 4.890 2.292 -5.015 0.00 0.00 0 +ATOM 127 O 1 1 3.517 0.992 -1.153 0.00 0.00 0 +ATOM 128 H 1 1 2.770 1.440 -1.616 0.00 0.00 0 +ATOM 129 H 1 1 4.245 1.586 -1.442 0.00 0.00 0 +ATOM 130 O 1 1 5.555 2.445 -2.090 0.00 0.00 0 +ATOM 131 H 1 1 5.510 2.568 -3.128 0.00 0.00 0 +ATOM 132 H 1 1 5.728 3.444 -1.837 0.00 0.00 0 +ATOM 133 O 1 1 5.700 5.501 -5.305 0.00 0.00 0 +ATOM 134 H 1 1 6.638 5.790 -5.049 0.00 0.00 0 +ATOM 135 H 1 1 5.572 4.585 -4.983 0.00 0.00 0 +ATOM 136 O 1 1 3.503 6.802 -4.451 0.00 0.00 0 +ATOM 137 H 1 1 3.581 7.655 -4.869 0.00 0.00 0 +ATOM 138 H 1 1 4.250 6.385 -4.834 0.00 0.00 0 +ATOM 139 O 1 1 5.771 4.946 -1.731 0.00 0.00 0 +ATOM 140 H 1 1 6.474 5.623 -1.811 0.00 0.00 0 +ATOM 141 H 1 1 4.976 5.498 -1.863 0.00 0.00 0 +ATOM 142 O 1 1 3.568 6.429 -1.916 0.00 0.00 0 +ATOM 143 H 1 1 2.813 5.804 -1.808 0.00 0.00 0 +ATOM 144 H 1 1 3.542 6.667 -2.901 0.00 0.00 0 +ATOM 145 O 1 1 -5.698 -6.698 1.431 0.00 0.00 0 +ATOM 146 H 1 1 -6.545 -6.307 1.810 0.00 0.00 0 +ATOM 147 H 1 1 -5.872 -7.583 1.807 0.00 0.00 0 +ATOM 148 O 1 1 -3.507 -5.115 1.606 0.00 0.00 0 +ATOM 149 H 1 1 -4.288 -5.687 1.464 0.00 0.00 0 +ATOM 150 H 1 1 -2.772 -5.586 1.150 0.00 0.00 0 +ATOM 151 O 1 1 -5.256 -6.407 5.104 0.00 0.00 0 +ATOM 152 H 1 1 -5.203 -6.539 6.058 0.00 0.00 0 +ATOM 153 H 1 1 -6.107 -5.867 5.022 0.00 0.00 0 +ATOM 154 O 1 1 -3.256 -5.044 4.304 0.00 0.00 0 +ATOM 155 H 1 1 -3.279 -5.003 3.298 0.00 0.00 0 +ATOM 156 H 1 1 -4.020 -5.731 4.453 0.00 0.00 0 +ATOM 157 O 1 1 -3.619 -2.337 1.278 0.00 0.00 0 +ATOM 158 H 1 1 -3.471 -3.289 1.456 0.00 0.00 0 +ATOM 159 H 1 1 -2.821 -1.911 1.555 0.00 0.00 0 +ATOM 160 O 1 1 -6.122 -1.543 2.105 0.00 0.00 0 +ATOM 161 H 1 1 -5.282 -1.888 1.684 0.00 0.00 0 +ATOM 162 H 1 1 -5.961 -0.569 1.865 0.00 0.00 0 +ATOM 163 O 1 1 -3.574 -2.459 5.161 0.00 0.00 0 +ATOM 164 H 1 1 -3.484 -3.408 4.995 0.00 0.00 0 +ATOM 165 H 1 1 -2.644 -2.120 4.947 0.00 0.00 0 +ATOM 166 O 1 1 -5.920 -1.254 4.607 0.00 0.00 0 +ATOM 167 H 1 1 -5.963 -1.488 3.605 0.00 0.00 0 +ATOM 168 H 1 1 -5.108 -1.662 4.902 0.00 0.00 0 +ATOM 169 O 1 1 -1.014 -6.388 0.882 0.00 0.00 0 +ATOM 170 H 1 1 -0.175 -5.981 1.250 0.00 0.00 0 +ATOM 171 H 1 1 -0.851 -7.308 1.162 0.00 0.00 0 +ATOM 172 O 1 1 1.275 -5.316 1.754 0.00 0.00 0 +ATOM 173 H 1 1 1.330 -5.287 2.765 0.00 0.00 0 +ATOM 174 H 1 1 1.997 -5.908 1.603 0.00 0.00 0 +ATOM 175 O 1 1 -1.047 -6.236 5.216 0.00 0.00 0 +ATOM 176 H 1 1 -1.886 -5.762 4.871 0.00 0.00 0 +ATOM 177 H 1 1 -1.080 -7.266 4.914 0.00 0.00 0 +ATOM 178 O 1 1 1.147 -5.324 4.216 0.00 0.00 0 +ATOM 179 H 1 1 0.312 -5.633 4.641 0.00 0.00 0 +ATOM 180 H 1 1 1.165 -4.536 4.772 0.00 0.00 0 +ATOM 181 O 1 1 0.860 -2.733 1.229 0.00 0.00 0 +ATOM 182 H 1 1 1.139 -2.757 0.298 0.00 0.00 0 +ATOM 183 H 1 1 0.901 -3.713 1.373 0.00 0.00 0 +ATOM 184 O 1 1 -1.236 -1.426 2.089 0.00 0.00 0 +ATOM 185 H 1 1 -0.343 -1.792 1.759 0.00 0.00 0 +ATOM 186 H 1 1 -1.213 -0.455 1.865 0.00 0.00 0 +ATOM 187 O 1 1 1.073 -2.741 5.450 0.00 0.00 0 +ATOM 188 H 1 1 0.217 -2.248 5.233 0.00 0.00 0 +ATOM 189 H 1 1 1.769 -2.193 4.978 0.00 0.00 0 +ATOM 190 O 1 1 -1.143 -1.342 4.707 0.00 0.00 0 +ATOM 191 H 1 1 -1.141 -1.425 3.706 0.00 0.00 0 +ATOM 192 H 1 1 -1.109 -0.373 4.813 0.00 0.00 0 +ATOM 193 O 1 1 3.379 -6.959 1.320 0.00 0.00 0 +ATOM 194 H 1 1 4.224 -6.659 1.554 0.00 0.00 0 +ATOM 195 H 1 1 3.460 -7.834 1.734 0.00 0.00 0 +ATOM 196 O 1 1 5.619 -5.573 2.068 0.00 0.00 0 +ATOM 197 H 1 1 5.646 -5.475 3.069 0.00 0.00 0 +ATOM 198 H 1 1 5.388 -4.651 1.712 0.00 0.00 0 +ATOM 199 O 1 1 3.382 -6.379 5.083 0.00 0.00 0 +ATOM 200 H 1 1 2.628 -6.050 4.603 0.00 0.00 0 +ATOM 201 H 1 1 3.280 -7.360 4.906 0.00 0.00 0 +ATOM 202 O 1 1 5.919 -5.252 4.715 0.00 0.00 0 +ATOM 203 H 1 1 5.149 -5.716 4.962 0.00 0.00 0 +ATOM 204 H 1 1 5.554 -4.324 4.824 0.00 0.00 0 +ATOM 205 O 1 1 5.202 -3.025 1.426 0.00 0.00 0 +ATOM 206 H 1 1 5.948 -2.513 1.716 0.00 0.00 0 +ATOM 207 H 1 1 4.561 -2.398 1.727 0.00 0.00 0 +ATOM 208 O 1 1 3.044 -1.456 1.990 0.00 0.00 0 +ATOM 209 H 1 1 2.265 -2.004 1.662 0.00 0.00 0 +ATOM 210 H 1 1 2.901 -1.309 2.943 0.00 0.00 0 +ATOM 211 O 1 1 5.292 -2.552 4.971 0.00 0.00 0 +ATOM 212 H 1 1 5.459 -2.581 5.971 0.00 0.00 0 +ATOM 213 H 1 1 6.126 -2.015 4.811 0.00 0.00 0 +ATOM 214 O 1 1 3.001 -1.211 4.519 0.00 0.00 0 +ATOM 215 H 1 1 3.888 -1.678 4.761 0.00 0.00 0 +ATOM 216 H 1 1 3.095 -0.324 4.894 0.00 0.00 0 +ATOM 217 O 1 1 -5.633 1.131 1.417 0.00 0.00 0 +ATOM 218 H 1 1 -5.557 1.227 0.470 0.00 0.00 0 +ATOM 219 H 1 1 -6.439 1.586 1.542 0.00 0.00 0 +ATOM 220 O 1 1 -3.415 2.381 2.225 0.00 0.00 0 +ATOM 221 H 1 1 -4.226 1.842 1.936 0.00 0.00 0 +ATOM 222 H 1 1 -2.688 1.799 1.879 0.00 0.00 0 +ATOM 223 O 1 1 -5.701 1.271 5.256 0.00 0.00 0 +ATOM 224 H 1 1 -5.897 0.338 5.080 0.00 0.00 0 +ATOM 225 H 1 1 -6.527 1.742 4.932 0.00 0.00 0 +ATOM 226 O 1 1 -3.637 2.920 4.888 0.00 0.00 0 +ATOM 227 H 1 1 -3.506 2.667 3.930 0.00 0.00 0 +ATOM 228 H 1 1 -4.345 2.208 5.171 0.00 0.00 0 +ATOM 229 O 1 1 -3.469 5.200 1.712 0.00 0.00 0 +ATOM 230 H 1 1 -3.353 5.366 0.717 0.00 0.00 0 +ATOM 231 H 1 1 -3.395 4.260 1.848 0.00 0.00 0 +ATOM 232 O 1 1 -5.934 6.254 2.006 0.00 0.00 0 +ATOM 233 H 1 1 -5.018 6.002 1.814 0.00 0.00 0 +ATOM 234 H 1 1 -5.920 6.203 2.970 0.00 0.00 0 +ATOM 235 O 1 1 -3.295 5.372 5.524 0.00 0.00 0 +ATOM 236 H 1 1 -3.201 5.289 6.457 0.00 0.00 0 +ATOM 237 H 1 1 -3.446 4.439 5.251 0.00 0.00 0 +ATOM 238 O 1 1 -5.484 6.598 4.577 0.00 0.00 0 +ATOM 239 H 1 1 -5.346 7.590 4.789 0.00 0.00 0 +ATOM 240 H 1 1 -4.583 6.176 4.856 0.00 0.00 0 +ATOM 241 O 1 1 -1.358 1.068 1.234 0.00 0.00 0 +ATOM 242 H 1 1 -1.287 1.119 0.224 0.00 0.00 0 +ATOM 243 H 1 1 -0.606 1.632 1.472 0.00 0.00 0 +ATOM 244 O 1 1 1.009 2.293 1.878 0.00 0.00 0 +ATOM 245 H 1 1 1.010 2.304 2.909 0.00 0.00 0 +ATOM 246 H 1 1 1.863 1.888 1.799 0.00 0.00 0 +ATOM 247 O 1 1 -1.263 1.330 5.301 0.00 0.00 0 +ATOM 248 H 1 1 -1.887 2.076 5.272 0.00 0.00 0 +ATOM 249 H 1 1 -0.428 1.788 4.892 0.00 0.00 0 +ATOM 250 O 1 1 0.914 2.450 4.427 0.00 0.00 0 +ATOM 251 H 1 1 0.896 3.389 4.713 0.00 0.00 0 +ATOM 252 H 1 1 1.826 2.188 4.774 0.00 0.00 0 +ATOM 253 O 1 1 1.163 4.993 1.134 0.00 0.00 0 +ATOM 254 H 1 1 1.206 4.037 1.387 0.00 0.00 0 +ATOM 255 H 1 1 0.391 5.400 1.556 0.00 0.00 0 +ATOM 256 O 1 1 -1.020 6.707 2.008 0.00 0.00 0 +ATOM 257 H 1 1 -1.917 6.429 1.898 0.00 0.00 0 +ATOM 258 H 1 1 -1.073 6.774 2.990 0.00 0.00 0 +ATOM 259 O 1 1 0.885 5.066 5.130 0.00 0.00 0 +ATOM 260 H 1 1 0.999 5.056 6.115 0.00 0.00 0 +ATOM 261 H 1 1 1.620 5.668 4.898 0.00 0.00 0 +ATOM 262 O 1 1 -1.235 6.907 4.747 0.00 0.00 0 +ATOM 263 H 1 1 -2.054 6.445 4.977 0.00 0.00 0 +ATOM 264 H 1 1 -0.671 6.178 4.851 0.00 0.00 0 +ATOM 265 O 1 1 3.492 1.080 1.530 0.00 0.00 0 +ATOM 266 H 1 1 3.558 1.106 0.571 0.00 0.00 0 +ATOM 267 H 1 1 3.390 0.066 1.632 0.00 0.00 0 +ATOM 268 O 1 1 5.753 2.457 1.771 0.00 0.00 0 +ATOM 269 H 1 1 4.831 2.086 1.718 0.00 0.00 0 +ATOM 270 H 1 1 5.630 3.395 1.445 0.00 0.00 0 +ATOM 271 O 1 1 3.186 1.949 5.394 0.00 0.00 0 +ATOM 272 H 1 1 3.298 1.840 6.356 0.00 0.00 0 +ATOM 273 H 1 1 4.143 2.173 5.186 0.00 0.00 0 +ATOM 274 O 1 1 5.614 2.785 4.586 0.00 0.00 0 +ATOM 275 H 1 1 5.849 2.730 3.612 0.00 0.00 0 +ATOM 276 H 1 1 5.663 3.736 4.662 0.00 0.00 0 +ATOM 277 O 1 1 5.615 4.937 0.977 0.00 0.00 0 +ATOM 278 H 1 1 5.765 4.981 -0.058 0.00 0.00 0 +ATOM 279 H 1 1 6.473 5.388 1.316 0.00 0.00 0 +ATOM 280 O 1 1 3.496 6.192 2.064 0.00 0.00 0 +ATOM 281 H 1 1 2.669 5.793 1.669 0.00 0.00 0 +ATOM 282 H 1 1 4.103 5.584 1.579 0.00 0.00 0 +ATOM 283 O 1 1 5.402 5.525 5.192 0.00 0.00 0 +ATOM 284 H 1 1 5.528 5.545 6.190 0.00 0.00 0 +ATOM 285 H 1 1 6.290 5.790 4.911 0.00 0.00 0 +ATOM 286 O 1 1 3.097 6.791 4.582 0.00 0.00 0 +ATOM 287 H 1 1 3.482 6.561 3.713 0.00 0.00 0 +ATOM 288 H 1 1 3.752 6.339 5.173 0.00 0.00 0 +END +TITLE Step: 930 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.051 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.506 -6.782 -5.295 0.00 0.00 0 +ATOM 2 H 1 1 -4.712 -6.178 -5.005 0.00 0.00 0 +ATOM 3 H 1 1 -6.210 -6.165 -5.049 0.00 0.00 0 +ATOM 4 O 1 1 -3.624 -5.180 -4.571 0.00 0.00 0 +ATOM 5 H 1 1 -3.168 -5.048 -3.693 0.00 0.00 0 +ATOM 6 H 1 1 -3.631 -4.212 -4.778 0.00 0.00 0 +ATOM 7 O 1 1 -5.221 -6.506 -1.075 0.00 0.00 0 +ATOM 8 H 1 1 -6.020 -6.001 -1.306 0.00 0.00 0 +ATOM 9 H 1 1 -5.420 -6.566 -0.101 0.00 0.00 0 +ATOM 10 O 1 1 -3.069 -5.150 -1.973 0.00 0.00 0 +ATOM 11 H 1 1 -3.777 -5.832 -1.662 0.00 0.00 0 +ATOM 12 H 1 1 -3.425 -4.240 -1.771 0.00 0.00 0 +ATOM 13 O 1 1 -3.678 -2.437 -5.199 0.00 0.00 0 +ATOM 14 H 1 1 -2.811 -2.031 -4.932 0.00 0.00 0 +ATOM 15 H 1 1 -3.727 -2.316 -6.165 0.00 0.00 0 +ATOM 16 O 1 1 -5.814 -1.024 -4.508 0.00 0.00 0 +ATOM 17 H 1 1 -5.027 -1.661 -4.579 0.00 0.00 0 +ATOM 18 H 1 1 -5.792 -1.036 -3.500 0.00 0.00 0 +ATOM 19 O 1 1 -3.595 -2.441 -1.375 0.00 0.00 0 +ATOM 20 H 1 1 -2.671 -2.099 -1.586 0.00 0.00 0 +ATOM 21 H 1 1 -3.668 -2.307 -0.407 0.00 0.00 0 +ATOM 22 O 1 1 -5.847 -1.197 -1.960 0.00 0.00 0 +ATOM 23 H 1 1 -4.990 -1.625 -1.801 0.00 0.00 0 +ATOM 24 H 1 1 -6.496 -1.896 -1.627 0.00 0.00 0 +ATOM 25 O 1 1 -1.148 -6.478 -5.097 0.00 0.00 0 +ATOM 26 H 1 1 -2.026 -6.071 -4.957 0.00 0.00 0 +ATOM 27 H 1 1 -1.090 -6.442 -6.070 0.00 0.00 0 +ATOM 28 O 1 1 1.321 -5.181 -4.688 0.00 0.00 0 +ATOM 29 H 1 1 0.500 -5.703 -4.787 0.00 0.00 0 +ATOM 30 H 1 1 1.482 -5.174 -3.690 0.00 0.00 0 +ATOM 31 O 1 1 -0.802 -6.460 -1.716 0.00 0.00 0 +ATOM 32 H 1 1 -1.647 -5.959 -1.948 0.00 0.00 0 +ATOM 33 H 1 1 -0.933 -6.381 -0.744 0.00 0.00 0 +ATOM 34 O 1 1 1.404 -5.265 -2.093 0.00 0.00 0 +ATOM 35 H 1 1 0.548 -5.749 -1.915 0.00 0.00 0 +ATOM 36 H 1 1 2.085 -5.919 -1.816 0.00 0.00 0 +ATOM 37 O 1 1 0.989 -2.598 -4.912 0.00 0.00 0 +ATOM 38 H 1 1 1.018 -3.604 -4.757 0.00 0.00 0 +ATOM 39 H 1 1 1.050 -2.711 -5.875 0.00 0.00 0 +ATOM 40 O 1 1 -1.397 -1.419 -4.463 0.00 0.00 0 +ATOM 41 H 1 1 -0.535 -1.805 -4.616 0.00 0.00 0 +ATOM 42 H 1 1 -1.385 -1.427 -3.505 0.00 0.00 0 +ATOM 43 O 1 1 1.278 -2.691 -1.277 0.00 0.00 0 +ATOM 44 H 1 1 1.482 -3.586 -1.710 0.00 0.00 0 +ATOM 45 H 1 1 1.996 -2.158 -1.627 0.00 0.00 0 +ATOM 46 O 1 1 -1.166 -1.470 -1.929 0.00 0.00 0 +ATOM 47 H 1 1 -0.337 -1.984 -1.635 0.00 0.00 0 +ATOM 48 H 1 1 -1.018 -0.568 -1.642 0.00 0.00 0 +ATOM 49 O 1 1 3.832 -6.056 -5.359 0.00 0.00 0 +ATOM 50 H 1 1 3.009 -5.574 -5.174 0.00 0.00 0 +ATOM 51 H 1 1 3.752 -6.134 -6.296 0.00 0.00 0 +ATOM 52 O 1 1 6.013 -5.119 -4.557 0.00 0.00 0 +ATOM 53 H 1 1 5.152 -5.477 -4.881 0.00 0.00 0 +ATOM 54 H 1 1 6.003 -4.260 -5.036 0.00 0.00 0 +ATOM 55 O 1 1 3.543 -6.774 -1.278 0.00 0.00 0 +ATOM 56 H 1 1 3.626 -7.810 -1.413 0.00 0.00 0 +ATOM 57 H 1 1 3.417 -6.791 -0.292 0.00 0.00 0 +ATOM 58 O 1 1 6.057 -5.455 -2.024 0.00 0.00 0 +ATOM 59 H 1 1 6.058 -5.271 -3.038 0.00 0.00 0 +ATOM 60 H 1 1 5.181 -5.981 -1.929 0.00 0.00 0 +ATOM 61 O 1 1 5.649 -2.389 -5.532 0.00 0.00 0 +ATOM 62 H 1 1 6.351 -1.854 -5.099 0.00 0.00 0 +ATOM 63 H 1 1 4.869 -1.858 -5.176 0.00 0.00 0 +ATOM 64 O 1 1 3.292 -1.218 -4.594 0.00 0.00 0 +ATOM 65 H 1 1 2.356 -1.574 -4.710 0.00 0.00 0 +ATOM 66 H 1 1 3.370 -1.259 -3.506 0.00 0.00 0 +ATOM 67 O 1 1 6.098 -3.060 -1.160 0.00 0.00 0 +ATOM 68 H 1 1 6.031 -4.017 -1.478 0.00 0.00 0 +ATOM 69 H 1 1 5.726 -3.137 -0.180 0.00 0.00 0 +ATOM 70 O 1 1 3.461 -1.373 -2.030 0.00 0.00 0 +ATOM 71 H 1 1 4.196 -1.814 -1.621 0.00 0.00 0 +ATOM 72 H 1 1 3.576 -0.420 -1.644 0.00 0.00 0 +ATOM 73 O 1 1 -5.819 1.548 -5.203 0.00 0.00 0 +ATOM 74 H 1 1 -5.814 0.607 -4.862 0.00 0.00 0 +ATOM 75 H 1 1 -5.713 1.432 -6.150 0.00 0.00 0 +ATOM 76 O 1 1 -3.505 2.898 -4.366 0.00 0.00 0 +ATOM 77 H 1 1 -4.302 2.302 -4.584 0.00 0.00 0 +ATOM 78 H 1 1 -2.744 2.358 -4.700 0.00 0.00 0 +ATOM 79 O 1 1 -5.646 1.370 -1.159 0.00 0.00 0 +ATOM 80 H 1 1 -5.735 0.458 -1.528 0.00 0.00 0 +ATOM 81 H 1 1 -6.422 1.751 -1.607 0.00 0.00 0 +ATOM 82 O 1 1 -3.212 2.872 -1.794 0.00 0.00 0 +ATOM 83 H 1 1 -3.313 2.777 -2.782 0.00 0.00 0 +ATOM 84 H 1 1 -4.031 2.457 -1.441 0.00 0.00 0 +ATOM 85 O 1 1 -3.096 5.427 -4.987 0.00 0.00 0 +ATOM 86 H 1 1 -3.321 4.587 -4.537 0.00 0.00 0 +ATOM 87 H 1 1 -3.990 5.868 -4.796 0.00 0.00 0 +ATOM 88 O 1 1 -5.383 6.435 -4.454 0.00 0.00 0 +ATOM 89 H 1 1 -5.410 7.413 -4.772 0.00 0.00 0 +ATOM 90 H 1 1 -5.569 6.623 -3.449 0.00 0.00 0 +ATOM 91 O 1 1 -3.142 5.467 -0.891 0.00 0.00 0 +ATOM 92 H 1 1 -3.094 4.617 -1.339 0.00 0.00 0 +ATOM 93 H 1 1 -2.307 5.838 -1.260 0.00 0.00 0 +ATOM 94 O 1 1 -5.533 6.610 -1.881 0.00 0.00 0 +ATOM 95 H 1 1 -5.350 7.531 -1.600 0.00 0.00 0 +ATOM 96 H 1 1 -4.782 6.203 -1.403 0.00 0.00 0 +ATOM 97 O 1 1 -1.502 1.259 -5.196 0.00 0.00 0 +ATOM 98 H 1 1 -1.541 0.304 -5.049 0.00 0.00 0 +ATOM 99 H 1 1 -1.533 1.191 -6.189 0.00 0.00 0 +ATOM 100 O 1 1 1.108 2.597 -4.695 0.00 0.00 0 +ATOM 101 H 1 1 0.334 2.176 -4.995 0.00 0.00 0 +ATOM 102 H 1 1 1.120 3.501 -5.045 0.00 0.00 0 +ATOM 103 O 1 1 -1.127 1.207 -1.267 0.00 0.00 0 +ATOM 104 H 1 1 -1.888 1.755 -1.568 0.00 0.00 0 +ATOM 105 H 1 1 -0.329 1.597 -1.647 0.00 0.00 0 +ATOM 106 O 1 1 1.377 2.372 -2.222 0.00 0.00 0 +ATOM 107 H 1 1 1.211 2.479 -3.228 0.00 0.00 0 +ATOM 108 H 1 1 1.318 3.353 -1.969 0.00 0.00 0 +ATOM 109 O 1 1 1.144 5.238 -5.382 0.00 0.00 0 +ATOM 110 H 1 1 0.323 5.757 -5.011 0.00 0.00 0 +ATOM 111 H 1 1 1.867 5.851 -4.982 0.00 0.00 0 +ATOM 112 O 1 1 -0.887 6.554 -4.556 0.00 0.00 0 +ATOM 113 H 1 1 -1.009 7.429 -4.956 0.00 0.00 0 +ATOM 114 H 1 1 -1.783 6.144 -4.773 0.00 0.00 0 +ATOM 115 O 1 1 1.457 4.999 -1.463 0.00 0.00 0 +ATOM 116 H 1 1 0.765 5.670 -1.658 0.00 0.00 0 +ATOM 117 H 1 1 1.188 4.902 -0.521 0.00 0.00 0 +ATOM 118 O 1 1 -0.615 6.548 -1.945 0.00 0.00 0 +ATOM 119 H 1 1 -0.692 7.537 -1.864 0.00 0.00 0 +ATOM 120 H 1 1 -0.623 6.531 -2.967 0.00 0.00 0 +ATOM 121 O 1 1 3.530 1.354 -5.205 0.00 0.00 0 +ATOM 122 H 1 1 3.485 0.421 -5.000 0.00 0.00 0 +ATOM 123 H 1 1 2.577 1.674 -5.085 0.00 0.00 0 +ATOM 124 O 1 1 5.588 2.916 -4.719 0.00 0.00 0 +ATOM 125 H 1 1 6.437 2.402 -4.822 0.00 0.00 0 +ATOM 126 H 1 1 4.873 2.255 -4.977 0.00 0.00 0 +ATOM 127 O 1 1 3.527 1.007 -1.166 0.00 0.00 0 +ATOM 128 H 1 1 2.785 1.481 -1.645 0.00 0.00 0 +ATOM 129 H 1 1 4.305 1.570 -1.439 0.00 0.00 0 +ATOM 130 O 1 1 5.562 2.442 -2.088 0.00 0.00 0 +ATOM 131 H 1 1 5.484 2.588 -3.109 0.00 0.00 0 +ATOM 132 H 1 1 5.738 3.427 -1.892 0.00 0.00 0 +ATOM 133 O 1 1 5.705 5.514 -5.297 0.00 0.00 0 +ATOM 134 H 1 1 6.635 5.762 -5.044 0.00 0.00 0 +ATOM 135 H 1 1 5.631 4.625 -4.976 0.00 0.00 0 +ATOM 136 O 1 1 3.500 6.798 -4.462 0.00 0.00 0 +ATOM 137 H 1 1 3.578 7.685 -4.843 0.00 0.00 0 +ATOM 138 H 1 1 4.332 6.356 -4.803 0.00 0.00 0 +ATOM 139 O 1 1 5.770 4.949 -1.729 0.00 0.00 0 +ATOM 140 H 1 1 6.478 5.593 -1.945 0.00 0.00 0 +ATOM 141 H 1 1 4.954 5.537 -1.788 0.00 0.00 0 +ATOM 142 O 1 1 3.581 6.425 -1.899 0.00 0.00 0 +ATOM 143 H 1 1 2.793 5.843 -1.751 0.00 0.00 0 +ATOM 144 H 1 1 3.505 6.635 -2.857 0.00 0.00 0 +ATOM 145 O 1 1 -5.692 -6.695 1.442 0.00 0.00 0 +ATOM 146 H 1 1 -6.514 -6.323 1.830 0.00 0.00 0 +ATOM 147 H 1 1 -5.870 -7.570 1.752 0.00 0.00 0 +ATOM 148 O 1 1 -3.508 -5.117 1.612 0.00 0.00 0 +ATOM 149 H 1 1 -4.303 -5.727 1.438 0.00 0.00 0 +ATOM 150 H 1 1 -2.787 -5.585 1.153 0.00 0.00 0 +ATOM 151 O 1 1 -5.263 -6.395 5.105 0.00 0.00 0 +ATOM 152 H 1 1 -5.226 -6.553 6.070 0.00 0.00 0 +ATOM 153 H 1 1 -6.091 -5.888 4.991 0.00 0.00 0 +ATOM 154 O 1 1 -3.258 -5.045 4.301 0.00 0.00 0 +ATOM 155 H 1 1 -3.294 -5.025 3.295 0.00 0.00 0 +ATOM 156 H 1 1 -4.042 -5.686 4.429 0.00 0.00 0 +ATOM 157 O 1 1 -3.634 -2.355 1.277 0.00 0.00 0 +ATOM 158 H 1 1 -3.497 -3.287 1.514 0.00 0.00 0 +ATOM 159 H 1 1 -2.809 -1.910 1.631 0.00 0.00 0 +ATOM 160 O 1 1 -6.131 -1.541 2.127 0.00 0.00 0 +ATOM 161 H 1 1 -5.267 -1.942 1.728 0.00 0.00 0 +ATOM 162 H 1 1 -5.996 -0.611 1.825 0.00 0.00 0 +ATOM 163 O 1 1 -3.587 -2.474 5.158 0.00 0.00 0 +ATOM 164 H 1 1 -3.555 -3.417 4.998 0.00 0.00 0 +ATOM 165 H 1 1 -2.684 -2.154 4.853 0.00 0.00 0 +ATOM 166 O 1 1 -5.920 -1.249 4.598 0.00 0.00 0 +ATOM 167 H 1 1 -5.986 -1.435 3.606 0.00 0.00 0 +ATOM 168 H 1 1 -5.062 -1.632 4.843 0.00 0.00 0 +ATOM 169 O 1 1 -1.000 -6.383 0.857 0.00 0.00 0 +ATOM 170 H 1 1 -0.202 -5.923 1.234 0.00 0.00 0 +ATOM 171 H 1 1 -0.811 -7.353 1.126 0.00 0.00 0 +ATOM 172 O 1 1 1.270 -5.315 1.746 0.00 0.00 0 +ATOM 173 H 1 1 1.310 -5.298 2.755 0.00 0.00 0 +ATOM 174 H 1 1 2.000 -5.974 1.595 0.00 0.00 0 +ATOM 175 O 1 1 -1.043 -6.232 5.218 0.00 0.00 0 +ATOM 176 H 1 1 -1.843 -5.697 4.903 0.00 0.00 0 +ATOM 177 H 1 1 -1.111 -7.204 4.941 0.00 0.00 0 +ATOM 178 O 1 1 1.161 -5.317 4.213 0.00 0.00 0 +ATOM 179 H 1 1 0.273 -5.629 4.646 0.00 0.00 0 +ATOM 180 H 1 1 1.146 -4.516 4.772 0.00 0.00 0 +ATOM 181 O 1 1 0.862 -2.732 1.226 0.00 0.00 0 +ATOM 182 H 1 1 1.063 -2.802 0.273 0.00 0.00 0 +ATOM 183 H 1 1 0.965 -3.732 1.338 0.00 0.00 0 +ATOM 184 O 1 1 -1.229 -1.420 2.082 0.00 0.00 0 +ATOM 185 H 1 1 -0.311 -1.822 1.806 0.00 0.00 0 +ATOM 186 H 1 1 -1.244 -0.458 1.807 0.00 0.00 0 +ATOM 187 O 1 1 1.072 -2.730 5.445 0.00 0.00 0 +ATOM 188 H 1 1 0.252 -2.288 5.255 0.00 0.00 0 +ATOM 189 H 1 1 1.762 -2.222 4.980 0.00 0.00 0 +ATOM 190 O 1 1 -1.138 -1.335 4.712 0.00 0.00 0 +ATOM 191 H 1 1 -1.079 -1.476 3.724 0.00 0.00 0 +ATOM 192 H 1 1 -1.151 -0.361 4.873 0.00 0.00 0 +ATOM 193 O 1 1 3.383 -6.950 1.319 0.00 0.00 0 +ATOM 194 H 1 1 4.264 -6.664 1.618 0.00 0.00 0 +ATOM 195 H 1 1 3.465 -7.873 1.742 0.00 0.00 0 +ATOM 196 O 1 1 5.624 -5.569 2.064 0.00 0.00 0 +ATOM 197 H 1 1 5.628 -5.448 3.037 0.00 0.00 0 +ATOM 198 H 1 1 5.373 -4.681 1.712 0.00 0.00 0 +ATOM 199 O 1 1 3.398 -6.386 5.092 0.00 0.00 0 +ATOM 200 H 1 1 2.604 -6.089 4.617 0.00 0.00 0 +ATOM 201 H 1 1 3.238 -7.327 4.862 0.00 0.00 0 +ATOM 202 O 1 1 5.925 -5.245 4.701 0.00 0.00 0 +ATOM 203 H 1 1 5.076 -5.741 4.936 0.00 0.00 0 +ATOM 204 H 1 1 5.598 -4.351 4.811 0.00 0.00 0 +ATOM 205 O 1 1 5.226 -3.028 1.440 0.00 0.00 0 +ATOM 206 H 1 1 6.008 -2.481 1.679 0.00 0.00 0 +ATOM 207 H 1 1 4.496 -2.408 1.641 0.00 0.00 0 +ATOM 208 O 1 1 3.033 -1.456 1.984 0.00 0.00 0 +ATOM 209 H 1 1 2.287 -2.057 1.668 0.00 0.00 0 +ATOM 210 H 1 1 2.892 -1.309 2.972 0.00 0.00 0 +ATOM 211 O 1 1 5.297 -2.556 4.956 0.00 0.00 0 +ATOM 212 H 1 1 5.441 -2.582 5.968 0.00 0.00 0 +ATOM 213 H 1 1 6.061 -1.986 4.847 0.00 0.00 0 +ATOM 214 O 1 1 3.009 -1.217 4.510 0.00 0.00 0 +ATOM 215 H 1 1 3.850 -1.723 4.755 0.00 0.00 0 +ATOM 216 H 1 1 3.135 -0.364 4.907 0.00 0.00 0 +ATOM 217 O 1 1 -5.636 1.124 1.412 0.00 0.00 0 +ATOM 218 H 1 1 -5.585 1.265 0.415 0.00 0.00 0 +ATOM 219 H 1 1 -6.487 1.630 1.536 0.00 0.00 0 +ATOM 220 O 1 1 -3.414 2.384 2.229 0.00 0.00 0 +ATOM 221 H 1 1 -4.178 1.875 1.966 0.00 0.00 0 +ATOM 222 H 1 1 -2.727 1.771 1.935 0.00 0.00 0 +ATOM 223 O 1 1 -5.711 1.287 5.256 0.00 0.00 0 +ATOM 224 H 1 1 -5.944 0.350 5.073 0.00 0.00 0 +ATOM 225 H 1 1 -6.455 1.756 4.902 0.00 0.00 0 +ATOM 226 O 1 1 -3.634 2.903 4.884 0.00 0.00 0 +ATOM 227 H 1 1 -3.537 2.726 3.953 0.00 0.00 0 +ATOM 228 H 1 1 -4.298 2.261 5.177 0.00 0.00 0 +ATOM 229 O 1 1 -3.486 5.202 1.700 0.00 0.00 0 +ATOM 230 H 1 1 -3.431 5.314 0.703 0.00 0.00 0 +ATOM 231 H 1 1 -3.392 4.252 1.786 0.00 0.00 0 +ATOM 232 O 1 1 -5.931 6.264 1.991 0.00 0.00 0 +ATOM 233 H 1 1 -4.989 5.961 1.874 0.00 0.00 0 +ATOM 234 H 1 1 -5.927 6.213 3.000 0.00 0.00 0 +ATOM 235 O 1 1 -3.309 5.373 5.506 0.00 0.00 0 +ATOM 236 H 1 1 -3.176 5.307 6.517 0.00 0.00 0 +ATOM 237 H 1 1 -3.452 4.405 5.304 0.00 0.00 0 +ATOM 238 O 1 1 -5.484 6.596 4.564 0.00 0.00 0 +ATOM 239 H 1 1 -5.370 7.496 4.767 0.00 0.00 0 +ATOM 240 H 1 1 -4.596 6.158 4.863 0.00 0.00 0 +ATOM 241 O 1 1 -1.352 1.082 1.230 0.00 0.00 0 +ATOM 242 H 1 1 -1.265 1.160 0.222 0.00 0.00 0 +ATOM 243 H 1 1 -0.606 1.560 1.473 0.00 0.00 0 +ATOM 244 O 1 1 1.010 2.289 1.877 0.00 0.00 0 +ATOM 245 H 1 1 0.994 2.313 2.907 0.00 0.00 0 +ATOM 246 H 1 1 1.960 1.903 1.825 0.00 0.00 0 +ATOM 247 O 1 1 -1.265 1.329 5.298 0.00 0.00 0 +ATOM 248 H 1 1 -1.942 2.007 5.296 0.00 0.00 0 +ATOM 249 H 1 1 -0.497 1.799 4.921 0.00 0.00 0 +ATOM 250 O 1 1 0.918 2.463 4.412 0.00 0.00 0 +ATOM 251 H 1 1 0.849 3.405 4.774 0.00 0.00 0 +ATOM 252 H 1 1 1.877 2.220 4.766 0.00 0.00 0 +ATOM 253 O 1 1 1.167 4.990 1.136 0.00 0.00 0 +ATOM 254 H 1 1 1.141 4.032 1.360 0.00 0.00 0 +ATOM 255 H 1 1 0.391 5.433 1.543 0.00 0.00 0 +ATOM 256 O 1 1 -1.005 6.722 2.003 0.00 0.00 0 +ATOM 257 H 1 1 -1.923 6.382 1.886 0.00 0.00 0 +ATOM 258 H 1 1 -1.028 6.738 3.010 0.00 0.00 0 +ATOM 259 O 1 1 0.861 5.065 5.130 0.00 0.00 0 +ATOM 260 H 1 1 0.977 5.078 6.108 0.00 0.00 0 +ATOM 261 H 1 1 1.589 5.609 4.834 0.00 0.00 0 +ATOM 262 O 1 1 -1.245 6.915 4.745 0.00 0.00 0 +ATOM 263 H 1 1 -2.066 6.398 4.975 0.00 0.00 0 +ATOM 264 H 1 1 -0.567 6.178 4.825 0.00 0.00 0 +ATOM 265 O 1 1 3.474 1.064 1.534 0.00 0.00 0 +ATOM 266 H 1 1 3.612 1.066 0.546 0.00 0.00 0 +ATOM 267 H 1 1 3.397 0.115 1.693 0.00 0.00 0 +ATOM 268 O 1 1 5.749 2.444 1.772 0.00 0.00 0 +ATOM 269 H 1 1 4.846 2.142 1.689 0.00 0.00 0 +ATOM 270 H 1 1 5.645 3.349 1.443 0.00 0.00 0 +ATOM 271 O 1 1 3.198 1.942 5.401 0.00 0.00 0 +ATOM 272 H 1 1 3.331 1.874 6.355 0.00 0.00 0 +ATOM 273 H 1 1 4.076 2.205 5.163 0.00 0.00 0 +ATOM 274 O 1 1 5.615 2.791 4.571 0.00 0.00 0 +ATOM 275 H 1 1 5.800 2.745 3.605 0.00 0.00 0 +ATOM 276 H 1 1 5.630 3.782 4.660 0.00 0.00 0 +ATOM 277 O 1 1 5.611 4.954 0.966 0.00 0.00 0 +ATOM 278 H 1 1 5.733 4.999 -0.021 0.00 0.00 0 +ATOM 279 H 1 1 6.440 5.418 1.304 0.00 0.00 0 +ATOM 280 O 1 1 3.488 6.198 2.075 0.00 0.00 0 +ATOM 281 H 1 1 2.728 5.849 1.679 0.00 0.00 0 +ATOM 282 H 1 1 4.092 5.606 1.584 0.00 0.00 0 +ATOM 283 O 1 1 5.401 5.518 5.186 0.00 0.00 0 +ATOM 284 H 1 1 5.516 5.548 6.166 0.00 0.00 0 +ATOM 285 H 1 1 6.305 5.732 4.927 0.00 0.00 0 +ATOM 286 O 1 1 3.092 6.793 4.585 0.00 0.00 0 +ATOM 287 H 1 1 3.505 6.588 3.669 0.00 0.00 0 +ATOM 288 H 1 1 3.722 6.376 5.096 0.00 0.00 0 +END +TITLE Step: 940 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.042 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.501 -6.776 -5.273 0.00 0.00 0 +ATOM 2 H 1 1 -4.723 -6.197 -5.008 0.00 0.00 0 +ATOM 3 H 1 1 -6.245 -6.080 -5.081 0.00 0.00 0 +ATOM 4 O 1 1 -3.615 -5.207 -4.565 0.00 0.00 0 +ATOM 5 H 1 1 -3.215 -5.046 -3.654 0.00 0.00 0 +ATOM 6 H 1 1 -3.657 -4.223 -4.808 0.00 0.00 0 +ATOM 7 O 1 1 -5.215 -6.512 -1.067 0.00 0.00 0 +ATOM 8 H 1 1 -6.064 -6.008 -1.331 0.00 0.00 0 +ATOM 9 H 1 1 -5.387 -6.587 -0.121 0.00 0.00 0 +ATOM 10 O 1 1 -3.063 -5.156 -1.977 0.00 0.00 0 +ATOM 11 H 1 1 -3.706 -5.774 -1.679 0.00 0.00 0 +ATOM 12 H 1 1 -3.407 -4.260 -1.765 0.00 0.00 0 +ATOM 13 O 1 1 -3.680 -2.443 -5.185 0.00 0.00 0 +ATOM 14 H 1 1 -2.795 -1.986 -4.964 0.00 0.00 0 +ATOM 15 H 1 1 -3.696 -2.380 -6.197 0.00 0.00 0 +ATOM 16 O 1 1 -5.810 -1.035 -4.493 0.00 0.00 0 +ATOM 17 H 1 1 -5.027 -1.690 -4.644 0.00 0.00 0 +ATOM 18 H 1 1 -5.817 -1.050 -3.512 0.00 0.00 0 +ATOM 19 O 1 1 -3.593 -2.447 -1.363 0.00 0.00 0 +ATOM 20 H 1 1 -2.697 -2.110 -1.522 0.00 0.00 0 +ATOM 21 H 1 1 -3.652 -2.287 -0.423 0.00 0.00 0 +ATOM 22 O 1 1 -5.850 -1.206 -1.954 0.00 0.00 0 +ATOM 23 H 1 1 -4.963 -1.659 -1.819 0.00 0.00 0 +ATOM 24 H 1 1 -6.526 -1.937 -1.663 0.00 0.00 0 +ATOM 25 O 1 1 -1.151 -6.465 -5.092 0.00 0.00 0 +ATOM 26 H 1 1 -2.009 -6.062 -4.984 0.00 0.00 0 +ATOM 27 H 1 1 -1.087 -6.465 -6.078 0.00 0.00 0 +ATOM 28 O 1 1 1.328 -5.189 -4.686 0.00 0.00 0 +ATOM 29 H 1 1 0.537 -5.657 -4.779 0.00 0.00 0 +ATOM 30 H 1 1 1.430 -5.244 -3.616 0.00 0.00 0 +ATOM 31 O 1 1 -0.793 -6.457 -1.732 0.00 0.00 0 +ATOM 32 H 1 1 -1.611 -5.997 -1.974 0.00 0.00 0 +ATOM 33 H 1 1 -0.905 -6.343 -0.777 0.00 0.00 0 +ATOM 34 O 1 1 1.405 -5.259 -2.098 0.00 0.00 0 +ATOM 35 H 1 1 0.560 -5.805 -1.900 0.00 0.00 0 +ATOM 36 H 1 1 2.107 -5.915 -1.797 0.00 0.00 0 +ATOM 37 O 1 1 0.975 -2.592 -4.923 0.00 0.00 0 +ATOM 38 H 1 1 1.018 -3.592 -4.712 0.00 0.00 0 +ATOM 39 H 1 1 1.016 -2.685 -5.891 0.00 0.00 0 +ATOM 40 O 1 1 -1.395 -1.427 -4.477 0.00 0.00 0 +ATOM 41 H 1 1 -0.524 -1.813 -4.667 0.00 0.00 0 +ATOM 42 H 1 1 -1.295 -1.408 -3.443 0.00 0.00 0 +ATOM 43 O 1 1 1.259 -2.684 -1.287 0.00 0.00 0 +ATOM 44 H 1 1 1.481 -3.519 -1.660 0.00 0.00 0 +ATOM 45 H 1 1 2.013 -2.140 -1.620 0.00 0.00 0 +ATOM 46 O 1 1 -1.166 -1.466 -1.930 0.00 0.00 0 +ATOM 47 H 1 1 -0.368 -1.977 -1.583 0.00 0.00 0 +ATOM 48 H 1 1 -1.075 -0.502 -1.606 0.00 0.00 0 +ATOM 49 O 1 1 3.832 -6.053 -5.354 0.00 0.00 0 +ATOM 50 H 1 1 3.053 -5.578 -5.133 0.00 0.00 0 +ATOM 51 H 1 1 3.710 -6.138 -6.316 0.00 0.00 0 +ATOM 52 O 1 1 6.013 -5.104 -4.556 0.00 0.00 0 +ATOM 53 H 1 1 5.168 -5.491 -4.873 0.00 0.00 0 +ATOM 54 H 1 1 5.931 -4.235 -4.940 0.00 0.00 0 +ATOM 55 O 1 1 3.556 -6.773 -1.285 0.00 0.00 0 +ATOM 56 H 1 1 3.655 -7.756 -1.400 0.00 0.00 0 +ATOM 57 H 1 1 3.415 -6.730 -0.263 0.00 0.00 0 +ATOM 58 O 1 1 6.052 -5.463 -2.021 0.00 0.00 0 +ATOM 59 H 1 1 6.061 -5.271 -3.042 0.00 0.00 0 +ATOM 60 H 1 1 5.185 -5.904 -1.916 0.00 0.00 0 +ATOM 61 O 1 1 5.634 -2.395 -5.515 0.00 0.00 0 +ATOM 62 H 1 1 6.382 -1.891 -5.081 0.00 0.00 0 +ATOM 63 H 1 1 4.863 -1.992 -5.164 0.00 0.00 0 +ATOM 64 O 1 1 3.291 -1.227 -4.600 0.00 0.00 0 +ATOM 65 H 1 1 2.377 -1.650 -4.705 0.00 0.00 0 +ATOM 66 H 1 1 3.350 -1.287 -3.558 0.00 0.00 0 +ATOM 67 O 1 1 6.092 -3.073 -1.158 0.00 0.00 0 +ATOM 68 H 1 1 5.926 -3.970 -1.490 0.00 0.00 0 +ATOM 69 H 1 1 5.735 -3.111 -0.241 0.00 0.00 0 +ATOM 70 O 1 1 3.467 -1.376 -2.032 0.00 0.00 0 +ATOM 71 H 1 1 4.219 -1.898 -1.567 0.00 0.00 0 +ATOM 72 H 1 1 3.546 -0.430 -1.639 0.00 0.00 0 +ATOM 73 O 1 1 -5.804 1.544 -5.192 0.00 0.00 0 +ATOM 74 H 1 1 -5.779 0.587 -4.935 0.00 0.00 0 +ATOM 75 H 1 1 -5.719 1.461 -6.204 0.00 0.00 0 +ATOM 76 O 1 1 -3.510 2.885 -4.371 0.00 0.00 0 +ATOM 77 H 1 1 -4.321 2.362 -4.545 0.00 0.00 0 +ATOM 78 H 1 1 -2.793 2.369 -4.758 0.00 0.00 0 +ATOM 79 O 1 1 -5.628 1.357 -1.159 0.00 0.00 0 +ATOM 80 H 1 1 -5.654 0.457 -1.513 0.00 0.00 0 +ATOM 81 H 1 1 -6.361 1.754 -1.616 0.00 0.00 0 +ATOM 82 O 1 1 -3.223 2.854 -1.783 0.00 0.00 0 +ATOM 83 H 1 1 -3.277 2.793 -2.825 0.00 0.00 0 +ATOM 84 H 1 1 -4.045 2.474 -1.416 0.00 0.00 0 +ATOM 85 O 1 1 -3.096 5.428 -4.985 0.00 0.00 0 +ATOM 86 H 1 1 -3.315 4.538 -4.557 0.00 0.00 0 +ATOM 87 H 1 1 -3.999 5.864 -4.789 0.00 0.00 0 +ATOM 88 O 1 1 -5.377 6.440 -4.432 0.00 0.00 0 +ATOM 89 H 1 1 -5.453 7.414 -4.746 0.00 0.00 0 +ATOM 90 H 1 1 -5.591 6.652 -3.506 0.00 0.00 0 +ATOM 91 O 1 1 -3.145 5.469 -0.890 0.00 0.00 0 +ATOM 92 H 1 1 -3.088 4.593 -1.346 0.00 0.00 0 +ATOM 93 H 1 1 -2.293 5.868 -1.283 0.00 0.00 0 +ATOM 94 O 1 1 -5.535 6.604 -1.870 0.00 0.00 0 +ATOM 95 H 1 1 -5.400 7.535 -1.540 0.00 0.00 0 +ATOM 96 H 1 1 -4.744 6.212 -1.428 0.00 0.00 0 +ATOM 97 O 1 1 -1.504 1.261 -5.178 0.00 0.00 0 +ATOM 98 H 1 1 -1.500 0.313 -5.046 0.00 0.00 0 +ATOM 99 H 1 1 -1.560 1.207 -6.156 0.00 0.00 0 +ATOM 100 O 1 1 1.116 2.602 -4.703 0.00 0.00 0 +ATOM 101 H 1 1 0.301 2.181 -5.006 0.00 0.00 0 +ATOM 102 H 1 1 1.084 3.537 -5.056 0.00 0.00 0 +ATOM 103 O 1 1 -1.125 1.211 -1.267 0.00 0.00 0 +ATOM 104 H 1 1 -1.932 1.777 -1.524 0.00 0.00 0 +ATOM 105 H 1 1 -0.323 1.582 -1.621 0.00 0.00 0 +ATOM 106 O 1 1 1.381 2.384 -2.204 0.00 0.00 0 +ATOM 107 H 1 1 1.289 2.497 -3.142 0.00 0.00 0 +ATOM 108 H 1 1 1.265 3.320 -1.941 0.00 0.00 0 +ATOM 109 O 1 1 1.141 5.236 -5.379 0.00 0.00 0 +ATOM 110 H 1 1 0.365 5.756 -5.087 0.00 0.00 0 +ATOM 111 H 1 1 1.824 5.854 -4.998 0.00 0.00 0 +ATOM 112 O 1 1 -0.874 6.548 -4.559 0.00 0.00 0 +ATOM 113 H 1 1 -0.983 7.507 -4.968 0.00 0.00 0 +ATOM 114 H 1 1 -1.798 6.096 -4.795 0.00 0.00 0 +ATOM 115 O 1 1 1.457 5.005 -1.472 0.00 0.00 0 +ATOM 116 H 1 1 0.723 5.680 -1.649 0.00 0.00 0 +ATOM 117 H 1 1 1.237 4.921 -0.523 0.00 0.00 0 +ATOM 118 O 1 1 -0.633 6.562 -1.938 0.00 0.00 0 +ATOM 119 H 1 1 -0.657 7.524 -1.855 0.00 0.00 0 +ATOM 120 H 1 1 -0.585 6.580 -2.906 0.00 0.00 0 +ATOM 121 O 1 1 3.521 1.355 -5.210 0.00 0.00 0 +ATOM 122 H 1 1 3.445 0.400 -5.000 0.00 0.00 0 +ATOM 123 H 1 1 2.603 1.678 -5.016 0.00 0.00 0 +ATOM 124 O 1 1 5.581 2.903 -4.720 0.00 0.00 0 +ATOM 125 H 1 1 6.425 2.432 -4.832 0.00 0.00 0 +ATOM 126 H 1 1 4.871 2.246 -4.941 0.00 0.00 0 +ATOM 127 O 1 1 3.539 1.025 -1.178 0.00 0.00 0 +ATOM 128 H 1 1 2.809 1.525 -1.643 0.00 0.00 0 +ATOM 129 H 1 1 4.355 1.559 -1.448 0.00 0.00 0 +ATOM 130 O 1 1 5.570 2.440 -2.092 0.00 0.00 0 +ATOM 131 H 1 1 5.465 2.617 -3.015 0.00 0.00 0 +ATOM 132 H 1 1 5.717 3.407 -1.952 0.00 0.00 0 +ATOM 133 O 1 1 5.712 5.535 -5.289 0.00 0.00 0 +ATOM 134 H 1 1 6.621 5.705 -5.035 0.00 0.00 0 +ATOM 135 H 1 1 5.699 4.574 -4.955 0.00 0.00 0 +ATOM 136 O 1 1 3.496 6.792 -4.478 0.00 0.00 0 +ATOM 137 H 1 1 3.583 7.722 -4.815 0.00 0.00 0 +ATOM 138 H 1 1 4.400 6.347 -4.775 0.00 0.00 0 +ATOM 139 O 1 1 5.769 4.954 -1.728 0.00 0.00 0 +ATOM 140 H 1 1 6.477 5.557 -2.070 0.00 0.00 0 +ATOM 141 H 1 1 4.951 5.560 -1.718 0.00 0.00 0 +ATOM 142 O 1 1 3.597 6.420 -1.878 0.00 0.00 0 +ATOM 143 H 1 1 2.768 5.878 -1.694 0.00 0.00 0 +ATOM 144 H 1 1 3.451 6.585 -2.845 0.00 0.00 0 +ATOM 145 O 1 1 -5.684 -6.690 1.451 0.00 0.00 0 +ATOM 146 H 1 1 -6.503 -6.314 1.829 0.00 0.00 0 +ATOM 147 H 1 1 -5.872 -7.622 1.710 0.00 0.00 0 +ATOM 148 O 1 1 -3.509 -5.123 1.616 0.00 0.00 0 +ATOM 149 H 1 1 -4.274 -5.723 1.427 0.00 0.00 0 +ATOM 150 H 1 1 -2.799 -5.587 1.166 0.00 0.00 0 +ATOM 151 O 1 1 -5.269 -6.387 5.105 0.00 0.00 0 +ATOM 152 H 1 1 -5.276 -6.558 6.086 0.00 0.00 0 +ATOM 153 H 1 1 -6.105 -5.908 4.970 0.00 0.00 0 +ATOM 154 O 1 1 -3.258 -5.048 4.295 0.00 0.00 0 +ATOM 155 H 1 1 -3.315 -5.043 3.339 0.00 0.00 0 +ATOM 156 H 1 1 -4.039 -5.607 4.438 0.00 0.00 0 +ATOM 157 O 1 1 -3.651 -2.370 1.274 0.00 0.00 0 +ATOM 158 H 1 1 -3.506 -3.296 1.573 0.00 0.00 0 +ATOM 159 H 1 1 -2.804 -1.951 1.695 0.00 0.00 0 +ATOM 160 O 1 1 -6.134 -1.542 2.143 0.00 0.00 0 +ATOM 161 H 1 1 -5.306 -1.957 1.805 0.00 0.00 0 +ATOM 162 H 1 1 -6.015 -0.665 1.788 0.00 0.00 0 +ATOM 163 O 1 1 -3.597 -2.483 5.158 0.00 0.00 0 +ATOM 164 H 1 1 -3.599 -3.477 4.974 0.00 0.00 0 +ATOM 165 H 1 1 -2.755 -2.225 4.798 0.00 0.00 0 +ATOM 166 O 1 1 -5.926 -1.241 4.594 0.00 0.00 0 +ATOM 167 H 1 1 -6.008 -1.376 3.623 0.00 0.00 0 +ATOM 168 H 1 1 -4.999 -1.619 4.773 0.00 0.00 0 +ATOM 169 O 1 1 -0.985 -6.380 0.833 0.00 0.00 0 +ATOM 170 H 1 1 -0.229 -5.872 1.222 0.00 0.00 0 +ATOM 171 H 1 1 -0.793 -7.322 1.102 0.00 0.00 0 +ATOM 172 O 1 1 1.267 -5.316 1.733 0.00 0.00 0 +ATOM 173 H 1 1 1.275 -5.313 2.754 0.00 0.00 0 +ATOM 174 H 1 1 2.006 -6.010 1.585 0.00 0.00 0 +ATOM 175 O 1 1 -1.036 -6.223 5.225 0.00 0.00 0 +ATOM 176 H 1 1 -1.790 -5.694 4.915 0.00 0.00 0 +ATOM 177 H 1 1 -1.192 -7.122 4.962 0.00 0.00 0 +ATOM 178 O 1 1 1.169 -5.309 4.217 0.00 0.00 0 +ATOM 179 H 1 1 0.270 -5.641 4.616 0.00 0.00 0 +ATOM 180 H 1 1 1.150 -4.473 4.749 0.00 0.00 0 +ATOM 181 O 1 1 0.866 -2.737 1.227 0.00 0.00 0 +ATOM 182 H 1 1 0.980 -2.809 0.194 0.00 0.00 0 +ATOM 183 H 1 1 1.011 -3.716 1.334 0.00 0.00 0 +ATOM 184 O 1 1 -1.221 -1.412 2.079 0.00 0.00 0 +ATOM 185 H 1 1 -0.346 -1.829 1.831 0.00 0.00 0 +ATOM 186 H 1 1 -1.246 -0.483 1.713 0.00 0.00 0 +ATOM 187 O 1 1 1.073 -2.727 5.443 0.00 0.00 0 +ATOM 188 H 1 1 0.247 -2.268 5.252 0.00 0.00 0 +ATOM 189 H 1 1 1.762 -2.217 4.979 0.00 0.00 0 +ATOM 190 O 1 1 -1.131 -1.331 4.717 0.00 0.00 0 +ATOM 191 H 1 1 -1.037 -1.475 3.750 0.00 0.00 0 +ATOM 192 H 1 1 -1.185 -0.362 4.924 0.00 0.00 0 +ATOM 193 O 1 1 3.388 -6.948 1.322 0.00 0.00 0 +ATOM 194 H 1 1 4.311 -6.624 1.673 0.00 0.00 0 +ATOM 195 H 1 1 3.443 -7.880 1.712 0.00 0.00 0 +ATOM 196 O 1 1 5.630 -5.568 2.059 0.00 0.00 0 +ATOM 197 H 1 1 5.609 -5.392 2.995 0.00 0.00 0 +ATOM 198 H 1 1 5.367 -4.687 1.736 0.00 0.00 0 +ATOM 199 O 1 1 3.417 -6.393 5.101 0.00 0.00 0 +ATOM 200 H 1 1 2.547 -6.084 4.636 0.00 0.00 0 +ATOM 201 H 1 1 3.199 -7.329 4.826 0.00 0.00 0 +ATOM 202 O 1 1 5.925 -5.244 4.691 0.00 0.00 0 +ATOM 203 H 1 1 5.039 -5.733 4.899 0.00 0.00 0 +ATOM 204 H 1 1 5.641 -4.324 4.798 0.00 0.00 0 +ATOM 205 O 1 1 5.251 -3.030 1.450 0.00 0.00 0 +ATOM 206 H 1 1 6.058 -2.457 1.664 0.00 0.00 0 +ATOM 207 H 1 1 4.431 -2.413 1.560 0.00 0.00 0 +ATOM 208 O 1 1 3.024 -1.458 1.975 0.00 0.00 0 +ATOM 209 H 1 1 2.309 -2.056 1.726 0.00 0.00 0 +ATOM 210 H 1 1 2.868 -1.334 2.992 0.00 0.00 0 +ATOM 211 O 1 1 5.302 -2.560 4.949 0.00 0.00 0 +ATOM 212 H 1 1 5.406 -2.588 5.932 0.00 0.00 0 +ATOM 213 H 1 1 6.043 -1.941 4.857 0.00 0.00 0 +ATOM 214 O 1 1 3.016 -1.224 4.503 0.00 0.00 0 +ATOM 215 H 1 1 3.801 -1.756 4.721 0.00 0.00 0 +ATOM 216 H 1 1 3.187 -0.376 4.931 0.00 0.00 0 +ATOM 217 O 1 1 -5.639 1.117 1.406 0.00 0.00 0 +ATOM 218 H 1 1 -5.612 1.290 0.377 0.00 0.00 0 +ATOM 219 H 1 1 -6.540 1.676 1.545 0.00 0.00 0 +ATOM 220 O 1 1 -3.412 2.389 2.234 0.00 0.00 0 +ATOM 221 H 1 1 -4.191 1.869 1.983 0.00 0.00 0 +ATOM 222 H 1 1 -2.725 1.732 1.958 0.00 0.00 0 +ATOM 223 O 1 1 -5.717 1.304 5.260 0.00 0.00 0 +ATOM 224 H 1 1 -5.990 0.352 5.040 0.00 0.00 0 +ATOM 225 H 1 1 -6.439 1.779 4.868 0.00 0.00 0 +ATOM 226 O 1 1 -3.630 2.887 4.887 0.00 0.00 0 +ATOM 227 H 1 1 -3.590 2.765 3.909 0.00 0.00 0 +ATOM 228 H 1 1 -4.303 2.288 5.152 0.00 0.00 0 +ATOM 229 O 1 1 -3.502 5.207 1.688 0.00 0.00 0 +ATOM 230 H 1 1 -3.505 5.253 0.712 0.00 0.00 0 +ATOM 231 H 1 1 -3.399 4.220 1.746 0.00 0.00 0 +ATOM 232 O 1 1 -5.926 6.272 1.979 0.00 0.00 0 +ATOM 233 H 1 1 -4.983 5.915 1.940 0.00 0.00 0 +ATOM 234 H 1 1 -5.912 6.244 2.998 0.00 0.00 0 +ATOM 235 O 1 1 -3.323 5.380 5.490 0.00 0.00 0 +ATOM 236 H 1 1 -3.167 5.330 6.536 0.00 0.00 0 +ATOM 237 H 1 1 -3.458 4.368 5.346 0.00 0.00 0 +ATOM 238 O 1 1 -5.484 6.582 4.551 0.00 0.00 0 +ATOM 239 H 1 1 -5.370 7.505 4.774 0.00 0.00 0 +ATOM 240 H 1 1 -4.661 6.179 4.880 0.00 0.00 0 +ATOM 241 O 1 1 -1.354 1.093 1.227 0.00 0.00 0 +ATOM 242 H 1 1 -1.235 1.189 0.244 0.00 0.00 0 +ATOM 243 H 1 1 -0.478 1.560 1.503 0.00 0.00 0 +ATOM 244 O 1 1 1.018 2.287 1.877 0.00 0.00 0 +ATOM 245 H 1 1 0.960 2.325 2.858 0.00 0.00 0 +ATOM 246 H 1 1 1.973 1.938 1.827 0.00 0.00 0 +ATOM 247 O 1 1 -1.268 1.326 5.296 0.00 0.00 0 +ATOM 248 H 1 1 -2.007 1.959 5.282 0.00 0.00 0 +ATOM 249 H 1 1 -0.534 1.827 4.929 0.00 0.00 0 +ATOM 250 O 1 1 0.925 2.479 4.401 0.00 0.00 0 +ATOM 251 H 1 1 0.818 3.398 4.786 0.00 0.00 0 +ATOM 252 H 1 1 1.885 2.261 4.756 0.00 0.00 0 +ATOM 253 O 1 1 1.172 4.989 1.136 0.00 0.00 0 +ATOM 254 H 1 1 1.049 4.039 1.351 0.00 0.00 0 +ATOM 255 H 1 1 0.409 5.447 1.524 0.00 0.00 0 +ATOM 256 O 1 1 -0.994 6.736 2.000 0.00 0.00 0 +ATOM 257 H 1 1 -1.892 6.337 1.865 0.00 0.00 0 +ATOM 258 H 1 1 -0.977 6.730 2.960 0.00 0.00 0 +ATOM 259 O 1 1 0.832 5.061 5.129 0.00 0.00 0 +ATOM 260 H 1 1 0.967 5.114 6.121 0.00 0.00 0 +ATOM 261 H 1 1 1.594 5.566 4.765 0.00 0.00 0 +ATOM 262 O 1 1 -1.253 6.919 4.743 0.00 0.00 0 +ATOM 263 H 1 1 -2.066 6.356 4.984 0.00 0.00 0 +ATOM 264 H 1 1 -0.486 6.210 4.820 0.00 0.00 0 +ATOM 265 O 1 1 3.456 1.052 1.536 0.00 0.00 0 +ATOM 266 H 1 1 3.624 0.990 0.537 0.00 0.00 0 +ATOM 267 H 1 1 3.380 0.115 1.765 0.00 0.00 0 +ATOM 268 O 1 1 5.747 2.432 1.779 0.00 0.00 0 +ATOM 269 H 1 1 4.816 2.151 1.671 0.00 0.00 0 +ATOM 270 H 1 1 5.665 3.341 1.437 0.00 0.00 0 +ATOM 271 O 1 1 3.204 1.935 5.407 0.00 0.00 0 +ATOM 272 H 1 1 3.383 1.895 6.390 0.00 0.00 0 +ATOM 273 H 1 1 4.076 2.259 5.112 0.00 0.00 0 +ATOM 274 O 1 1 5.617 2.801 4.557 0.00 0.00 0 +ATOM 275 H 1 1 5.725 2.739 3.613 0.00 0.00 0 +ATOM 276 H 1 1 5.576 3.789 4.683 0.00 0.00 0 +ATOM 277 O 1 1 5.605 4.969 0.951 0.00 0.00 0 +ATOM 278 H 1 1 5.700 5.015 0.033 0.00 0.00 0 +ATOM 279 H 1 1 6.387 5.446 1.278 0.00 0.00 0 +ATOM 280 O 1 1 3.486 6.207 2.086 0.00 0.00 0 +ATOM 281 H 1 1 2.676 5.868 1.647 0.00 0.00 0 +ATOM 282 H 1 1 4.137 5.634 1.602 0.00 0.00 0 +ATOM 283 O 1 1 5.402 5.509 5.177 0.00 0.00 0 +ATOM 284 H 1 1 5.501 5.552 6.169 0.00 0.00 0 +ATOM 285 H 1 1 6.324 5.707 4.952 0.00 0.00 0 +ATOM 286 O 1 1 3.079 6.796 4.581 0.00 0.00 0 +ATOM 287 H 1 1 3.481 6.608 3.662 0.00 0.00 0 +ATOM 288 H 1 1 3.802 6.337 5.064 0.00 0.00 0 +END +TITLE Step: 950 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.037 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.499 -6.767 -5.249 0.00 0.00 0 +ATOM 2 H 1 1 -4.729 -6.204 -4.993 0.00 0.00 0 +ATOM 3 H 1 1 -6.235 -6.073 -5.112 0.00 0.00 0 +ATOM 4 O 1 1 -3.601 -5.225 -4.561 0.00 0.00 0 +ATOM 5 H 1 1 -3.304 -5.088 -3.645 0.00 0.00 0 +ATOM 6 H 1 1 -3.689 -4.285 -4.833 0.00 0.00 0 +ATOM 7 O 1 1 -5.211 -6.518 -1.064 0.00 0.00 0 +ATOM 8 H 1 1 -6.063 -6.053 -1.349 0.00 0.00 0 +ATOM 9 H 1 1 -5.372 -6.608 -0.084 0.00 0.00 0 +ATOM 10 O 1 1 -3.052 -5.159 -1.986 0.00 0.00 0 +ATOM 11 H 1 1 -3.735 -5.741 -1.647 0.00 0.00 0 +ATOM 12 H 1 1 -3.395 -4.298 -1.737 0.00 0.00 0 +ATOM 13 O 1 1 -3.681 -2.450 -5.177 0.00 0.00 0 +ATOM 14 H 1 1 -2.804 -1.958 -5.003 0.00 0.00 0 +ATOM 15 H 1 1 -3.647 -2.440 -6.176 0.00 0.00 0 +ATOM 16 O 1 1 -5.802 -1.047 -4.481 0.00 0.00 0 +ATOM 17 H 1 1 -5.066 -1.657 -4.717 0.00 0.00 0 +ATOM 18 H 1 1 -5.842 -1.066 -3.492 0.00 0.00 0 +ATOM 19 O 1 1 -3.591 -2.451 -1.356 0.00 0.00 0 +ATOM 20 H 1 1 -2.689 -2.112 -1.478 0.00 0.00 0 +ATOM 21 H 1 1 -3.637 -2.286 -0.369 0.00 0.00 0 +ATOM 22 O 1 1 -5.851 -1.214 -1.951 0.00 0.00 0 +ATOM 23 H 1 1 -4.969 -1.710 -1.797 0.00 0.00 0 +ATOM 24 H 1 1 -6.504 -1.951 -1.706 0.00 0.00 0 +ATOM 25 O 1 1 -1.152 -6.457 -5.093 0.00 0.00 0 +ATOM 26 H 1 1 -2.027 -6.040 -5.007 0.00 0.00 0 +ATOM 27 H 1 1 -1.090 -6.463 -6.070 0.00 0.00 0 +ATOM 28 O 1 1 1.344 -5.193 -4.682 0.00 0.00 0 +ATOM 29 H 1 1 0.469 -5.671 -4.788 0.00 0.00 0 +ATOM 30 H 1 1 1.355 -5.306 -3.648 0.00 0.00 0 +ATOM 31 O 1 1 -0.781 -6.454 -1.750 0.00 0.00 0 +ATOM 32 H 1 1 -1.602 -6.006 -2.007 0.00 0.00 0 +ATOM 33 H 1 1 -0.901 -6.310 -0.743 0.00 0.00 0 +ATOM 34 O 1 1 1.410 -5.256 -2.105 0.00 0.00 0 +ATOM 35 H 1 1 0.593 -5.828 -1.896 0.00 0.00 0 +ATOM 36 H 1 1 2.109 -5.878 -1.777 0.00 0.00 0 +ATOM 37 O 1 1 0.959 -2.589 -4.935 0.00 0.00 0 +ATOM 38 H 1 1 1.034 -3.525 -4.703 0.00 0.00 0 +ATOM 39 H 1 1 0.993 -2.662 -5.940 0.00 0.00 0 +ATOM 40 O 1 1 -1.390 -1.429 -4.489 0.00 0.00 0 +ATOM 41 H 1 1 -0.487 -1.835 -4.717 0.00 0.00 0 +ATOM 42 H 1 1 -1.226 -1.407 -3.442 0.00 0.00 0 +ATOM 43 O 1 1 1.239 -2.674 -1.295 0.00 0.00 0 +ATOM 44 H 1 1 1.480 -3.537 -1.650 0.00 0.00 0 +ATOM 45 H 1 1 2.038 -2.130 -1.606 0.00 0.00 0 +ATOM 46 O 1 1 -1.166 -1.460 -1.932 0.00 0.00 0 +ATOM 47 H 1 1 -0.427 -1.916 -1.534 0.00 0.00 0 +ATOM 48 H 1 1 -1.125 -0.502 -1.588 0.00 0.00 0 +ATOM 49 O 1 1 3.837 -6.052 -5.351 0.00 0.00 0 +ATOM 50 H 1 1 3.019 -5.554 -5.083 0.00 0.00 0 +ATOM 51 H 1 1 3.653 -6.143 -6.380 0.00 0.00 0 +ATOM 52 O 1 1 6.019 -5.088 -4.555 0.00 0.00 0 +ATOM 53 H 1 1 5.146 -5.525 -4.875 0.00 0.00 0 +ATOM 54 H 1 1 5.856 -4.170 -4.863 0.00 0.00 0 +ATOM 55 O 1 1 3.566 -6.767 -1.287 0.00 0.00 0 +ATOM 56 H 1 1 3.685 -7.703 -1.385 0.00 0.00 0 +ATOM 57 H 1 1 3.432 -6.686 -0.308 0.00 0.00 0 +ATOM 58 O 1 1 6.046 -5.472 -2.020 0.00 0.00 0 +ATOM 59 H 1 1 6.068 -5.310 -3.003 0.00 0.00 0 +ATOM 60 H 1 1 5.188 -5.834 -1.904 0.00 0.00 0 +ATOM 61 O 1 1 5.626 -2.402 -5.499 0.00 0.00 0 +ATOM 62 H 1 1 6.382 -1.926 -5.079 0.00 0.00 0 +ATOM 63 H 1 1 4.799 -2.076 -5.118 0.00 0.00 0 +ATOM 64 O 1 1 3.288 -1.236 -4.606 0.00 0.00 0 +ATOM 65 H 1 1 2.446 -1.722 -4.694 0.00 0.00 0 +ATOM 66 H 1 1 3.326 -1.314 -3.675 0.00 0.00 0 +ATOM 67 O 1 1 6.085 -3.078 -1.153 0.00 0.00 0 +ATOM 68 H 1 1 5.847 -3.971 -1.498 0.00 0.00 0 +ATOM 69 H 1 1 5.767 -3.113 -0.297 0.00 0.00 0 +ATOM 70 O 1 1 3.478 -1.382 -2.031 0.00 0.00 0 +ATOM 71 H 1 1 4.172 -1.895 -1.562 0.00 0.00 0 +ATOM 72 H 1 1 3.502 -0.463 -1.633 0.00 0.00 0 +ATOM 73 O 1 1 -5.785 1.539 -5.182 0.00 0.00 0 +ATOM 74 H 1 1 -5.751 0.566 -5.019 0.00 0.00 0 +ATOM 75 H 1 1 -5.740 1.482 -6.220 0.00 0.00 0 +ATOM 76 O 1 1 -3.517 2.876 -4.371 0.00 0.00 0 +ATOM 77 H 1 1 -4.334 2.415 -4.544 0.00 0.00 0 +ATOM 78 H 1 1 -2.821 2.335 -4.835 0.00 0.00 0 +ATOM 79 O 1 1 -5.606 1.347 -1.156 0.00 0.00 0 +ATOM 80 H 1 1 -5.580 0.421 -1.512 0.00 0.00 0 +ATOM 81 H 1 1 -6.360 1.761 -1.640 0.00 0.00 0 +ATOM 82 O 1 1 -3.232 2.835 -1.775 0.00 0.00 0 +ATOM 83 H 1 1 -3.281 2.808 -2.781 0.00 0.00 0 +ATOM 84 H 1 1 -4.059 2.474 -1.428 0.00 0.00 0 +ATOM 85 O 1 1 -3.100 5.426 -4.984 0.00 0.00 0 +ATOM 86 H 1 1 -3.304 4.509 -4.612 0.00 0.00 0 +ATOM 87 H 1 1 -3.992 5.855 -4.775 0.00 0.00 0 +ATOM 88 O 1 1 -5.374 6.448 -4.416 0.00 0.00 0 +ATOM 89 H 1 1 -5.496 7.381 -4.741 0.00 0.00 0 +ATOM 90 H 1 1 -5.593 6.647 -3.517 0.00 0.00 0 +ATOM 91 O 1 1 -3.143 5.470 -0.893 0.00 0.00 0 +ATOM 92 H 1 1 -3.090 4.573 -1.314 0.00 0.00 0 +ATOM 93 H 1 1 -2.341 5.878 -1.258 0.00 0.00 0 +ATOM 94 O 1 1 -5.534 6.599 -1.858 0.00 0.00 0 +ATOM 95 H 1 1 -5.458 7.522 -1.489 0.00 0.00 0 +ATOM 96 H 1 1 -4.724 6.219 -1.465 0.00 0.00 0 +ATOM 97 O 1 1 -1.508 1.264 -5.163 0.00 0.00 0 +ATOM 98 H 1 1 -1.455 0.291 -5.017 0.00 0.00 0 +ATOM 99 H 1 1 -1.547 1.232 -6.133 0.00 0.00 0 +ATOM 100 O 1 1 1.124 2.607 -4.718 0.00 0.00 0 +ATOM 101 H 1 1 0.253 2.191 -5.023 0.00 0.00 0 +ATOM 102 H 1 1 1.037 3.550 -5.048 0.00 0.00 0 +ATOM 103 O 1 1 -1.126 1.212 -1.269 0.00 0.00 0 +ATOM 104 H 1 1 -1.908 1.802 -1.475 0.00 0.00 0 +ATOM 105 H 1 1 -0.288 1.608 -1.627 0.00 0.00 0 +ATOM 106 O 1 1 1.385 2.394 -2.180 0.00 0.00 0 +ATOM 107 H 1 1 1.367 2.520 -3.148 0.00 0.00 0 +ATOM 108 H 1 1 1.248 3.291 -1.919 0.00 0.00 0 +ATOM 109 O 1 1 1.143 5.236 -5.380 0.00 0.00 0 +ATOM 110 H 1 1 0.359 5.753 -5.138 0.00 0.00 0 +ATOM 111 H 1 1 1.768 5.817 -5.023 0.00 0.00 0 +ATOM 112 O 1 1 -0.864 6.545 -4.568 0.00 0.00 0 +ATOM 113 H 1 1 -0.966 7.489 -4.915 0.00 0.00 0 +ATOM 114 H 1 1 -1.768 6.086 -4.805 0.00 0.00 0 +ATOM 115 O 1 1 1.453 5.014 -1.483 0.00 0.00 0 +ATOM 116 H 1 1 0.685 5.647 -1.656 0.00 0.00 0 +ATOM 117 H 1 1 1.312 4.939 -0.505 0.00 0.00 0 +ATOM 118 O 1 1 -0.651 6.572 -1.929 0.00 0.00 0 +ATOM 119 H 1 1 -0.635 7.552 -1.837 0.00 0.00 0 +ATOM 120 H 1 1 -0.573 6.615 -2.894 0.00 0.00 0 +ATOM 121 O 1 1 3.510 1.356 -5.214 0.00 0.00 0 +ATOM 122 H 1 1 3.403 0.348 -4.999 0.00 0.00 0 +ATOM 123 H 1 1 2.648 1.679 -4.919 0.00 0.00 0 +ATOM 124 O 1 1 5.575 2.894 -4.718 0.00 0.00 0 +ATOM 125 H 1 1 6.427 2.422 -4.870 0.00 0.00 0 +ATOM 126 H 1 1 4.877 2.230 -4.922 0.00 0.00 0 +ATOM 127 O 1 1 3.551 1.043 -1.192 0.00 0.00 0 +ATOM 128 H 1 1 2.837 1.559 -1.613 0.00 0.00 0 +ATOM 129 H 1 1 4.368 1.544 -1.459 0.00 0.00 0 +ATOM 130 O 1 1 5.578 2.437 -2.095 0.00 0.00 0 +ATOM 131 H 1 1 5.443 2.643 -3.004 0.00 0.00 0 +ATOM 132 H 1 1 5.677 3.417 -1.968 0.00 0.00 0 +ATOM 133 O 1 1 5.719 5.552 -5.280 0.00 0.00 0 +ATOM 134 H 1 1 6.648 5.681 -5.018 0.00 0.00 0 +ATOM 135 H 1 1 5.741 4.557 -4.959 0.00 0.00 0 +ATOM 136 O 1 1 3.497 6.788 -4.495 0.00 0.00 0 +ATOM 137 H 1 1 3.601 7.715 -4.778 0.00 0.00 0 +ATOM 138 H 1 1 4.385 6.385 -4.737 0.00 0.00 0 +ATOM 139 O 1 1 5.768 4.962 -1.729 0.00 0.00 0 +ATOM 140 H 1 1 6.450 5.520 -2.168 0.00 0.00 0 +ATOM 141 H 1 1 4.976 5.568 -1.663 0.00 0.00 0 +ATOM 142 O 1 1 3.610 6.414 -1.857 0.00 0.00 0 +ATOM 143 H 1 1 2.750 5.914 -1.656 0.00 0.00 0 +ATOM 144 H 1 1 3.407 6.537 -2.846 0.00 0.00 0 +ATOM 145 O 1 1 -5.674 -6.688 1.460 0.00 0.00 0 +ATOM 146 H 1 1 -6.516 -6.279 1.808 0.00 0.00 0 +ATOM 147 H 1 1 -5.864 -7.670 1.658 0.00 0.00 0 +ATOM 148 O 1 1 -3.509 -5.126 1.619 0.00 0.00 0 +ATOM 149 H 1 1 -4.241 -5.702 1.425 0.00 0.00 0 +ATOM 150 H 1 1 -2.788 -5.606 1.185 0.00 0.00 0 +ATOM 151 O 1 1 -5.274 -6.380 5.109 0.00 0.00 0 +ATOM 152 H 1 1 -5.344 -6.553 6.076 0.00 0.00 0 +ATOM 153 H 1 1 -6.157 -5.921 4.957 0.00 0.00 0 +ATOM 154 O 1 1 -3.253 -5.046 4.291 0.00 0.00 0 +ATOM 155 H 1 1 -3.340 -5.057 3.329 0.00 0.00 0 +ATOM 156 H 1 1 -4.073 -5.560 4.488 0.00 0.00 0 +ATOM 157 O 1 1 -3.664 -2.380 1.275 0.00 0.00 0 +ATOM 158 H 1 1 -3.529 -3.306 1.608 0.00 0.00 0 +ATOM 159 H 1 1 -2.861 -2.032 1.707 0.00 0.00 0 +ATOM 160 O 1 1 -6.136 -1.545 2.152 0.00 0.00 0 +ATOM 161 H 1 1 -5.338 -1.961 1.874 0.00 0.00 0 +ATOM 162 H 1 1 -6.004 -0.669 1.740 0.00 0.00 0 +ATOM 163 O 1 1 -3.611 -2.496 5.159 0.00 0.00 0 +ATOM 164 H 1 1 -3.622 -3.486 4.949 0.00 0.00 0 +ATOM 165 H 1 1 -2.768 -2.285 4.749 0.00 0.00 0 +ATOM 166 O 1 1 -5.930 -1.233 4.597 0.00 0.00 0 +ATOM 167 H 1 1 -6.033 -1.327 3.608 0.00 0.00 0 +ATOM 168 H 1 1 -5.000 -1.600 4.704 0.00 0.00 0 +ATOM 169 O 1 1 -0.970 -6.379 0.811 0.00 0.00 0 +ATOM 170 H 1 1 -0.237 -5.854 1.208 0.00 0.00 0 +ATOM 171 H 1 1 -0.787 -7.254 1.106 0.00 0.00 0 +ATOM 172 O 1 1 1.265 -5.323 1.715 0.00 0.00 0 +ATOM 173 H 1 1 1.229 -5.327 2.736 0.00 0.00 0 +ATOM 174 H 1 1 1.975 -5.990 1.577 0.00 0.00 0 +ATOM 175 O 1 1 -1.023 -6.205 5.241 0.00 0.00 0 +ATOM 176 H 1 1 -1.784 -5.706 4.899 0.00 0.00 0 +ATOM 177 H 1 1 -1.306 -7.126 4.950 0.00 0.00 0 +ATOM 178 O 1 1 1.172 -5.301 4.227 0.00 0.00 0 +ATOM 179 H 1 1 0.311 -5.658 4.565 0.00 0.00 0 +ATOM 180 H 1 1 1.171 -4.445 4.702 0.00 0.00 0 +ATOM 181 O 1 1 0.872 -2.746 1.226 0.00 0.00 0 +ATOM 182 H 1 1 0.888 -2.769 0.171 0.00 0.00 0 +ATOM 183 H 1 1 1.045 -3.691 1.359 0.00 0.00 0 +ATOM 184 O 1 1 -1.214 -1.404 2.078 0.00 0.00 0 +ATOM 185 H 1 1 -0.386 -1.822 1.827 0.00 0.00 0 +ATOM 186 H 1 1 -1.224 -0.524 1.614 0.00 0.00 0 +ATOM 187 O 1 1 1.074 -2.729 5.443 0.00 0.00 0 +ATOM 188 H 1 1 0.230 -2.212 5.231 0.00 0.00 0 +ATOM 189 H 1 1 1.777 -2.176 4.973 0.00 0.00 0 +ATOM 190 O 1 1 -1.123 -1.329 4.727 0.00 0.00 0 +ATOM 191 H 1 1 -1.023 -1.404 3.764 0.00 0.00 0 +ATOM 192 H 1 1 -1.213 -0.375 4.935 0.00 0.00 0 +ATOM 193 O 1 1 3.398 -6.948 1.330 0.00 0.00 0 +ATOM 194 H 1 1 4.269 -6.592 1.676 0.00 0.00 0 +ATOM 195 H 1 1 3.412 -7.860 1.653 0.00 0.00 0 +ATOM 196 O 1 1 5.633 -5.572 2.052 0.00 0.00 0 +ATOM 197 H 1 1 5.620 -5.320 3.002 0.00 0.00 0 +ATOM 198 H 1 1 5.384 -4.640 1.761 0.00 0.00 0 +ATOM 199 O 1 1 3.431 -6.395 5.111 0.00 0.00 0 +ATOM 200 H 1 1 2.561 -6.050 4.705 0.00 0.00 0 +ATOM 201 H 1 1 3.190 -7.348 4.822 0.00 0.00 0 +ATOM 202 O 1 1 5.919 -5.247 4.685 0.00 0.00 0 +ATOM 203 H 1 1 5.058 -5.676 4.848 0.00 0.00 0 +ATOM 204 H 1 1 5.681 -4.273 4.791 0.00 0.00 0 +ATOM 205 O 1 1 5.272 -3.029 1.458 0.00 0.00 0 +ATOM 206 H 1 1 6.056 -2.456 1.678 0.00 0.00 0 +ATOM 207 H 1 1 4.450 -2.454 1.505 0.00 0.00 0 +ATOM 208 O 1 1 3.020 -1.460 1.969 0.00 0.00 0 +ATOM 209 H 1 1 2.273 -2.043 1.787 0.00 0.00 0 +ATOM 210 H 1 1 2.860 -1.385 2.963 0.00 0.00 0 +ATOM 211 O 1 1 5.305 -2.564 4.948 0.00 0.00 0 +ATOM 212 H 1 1 5.377 -2.589 5.917 0.00 0.00 0 +ATOM 213 H 1 1 6.065 -1.896 4.840 0.00 0.00 0 +ATOM 214 O 1 1 3.020 -1.231 4.499 0.00 0.00 0 +ATOM 215 H 1 1 3.793 -1.798 4.683 0.00 0.00 0 +ATOM 216 H 1 1 3.235 -0.394 4.959 0.00 0.00 0 +ATOM 217 O 1 1 -5.647 1.112 1.397 0.00 0.00 0 +ATOM 218 H 1 1 -5.628 1.281 0.407 0.00 0.00 0 +ATOM 219 H 1 1 -6.511 1.666 1.560 0.00 0.00 0 +ATOM 220 O 1 1 -3.409 2.396 2.241 0.00 0.00 0 +ATOM 221 H 1 1 -4.232 1.849 1.979 0.00 0.00 0 +ATOM 222 H 1 1 -2.700 1.722 1.962 0.00 0.00 0 +ATOM 223 O 1 1 -5.721 1.319 5.268 0.00 0.00 0 +ATOM 224 H 1 1 -5.997 0.393 5.002 0.00 0.00 0 +ATOM 225 H 1 1 -6.480 1.823 4.822 0.00 0.00 0 +ATOM 226 O 1 1 -3.618 2.877 4.893 0.00 0.00 0 +ATOM 227 H 1 1 -3.651 2.794 3.860 0.00 0.00 0 +ATOM 228 H 1 1 -4.390 2.249 5.112 0.00 0.00 0 +ATOM 229 O 1 1 -3.518 5.211 1.677 0.00 0.00 0 +ATOM 230 H 1 1 -3.564 5.211 0.694 0.00 0.00 0 +ATOM 231 H 1 1 -3.404 4.226 1.742 0.00 0.00 0 +ATOM 232 O 1 1 -5.921 6.281 1.973 0.00 0.00 0 +ATOM 233 H 1 1 -5.008 5.882 1.982 0.00 0.00 0 +ATOM 234 H 1 1 -5.890 6.297 2.951 0.00 0.00 0 +ATOM 235 O 1 1 -3.337 5.383 5.482 0.00 0.00 0 +ATOM 236 H 1 1 -3.180 5.377 6.462 0.00 0.00 0 +ATOM 237 H 1 1 -3.454 4.378 5.358 0.00 0.00 0 +ATOM 238 O 1 1 -5.488 6.563 4.537 0.00 0.00 0 +ATOM 239 H 1 1 -5.354 7.563 4.789 0.00 0.00 0 +ATOM 240 H 1 1 -4.684 6.186 4.912 0.00 0.00 0 +ATOM 241 O 1 1 -1.352 1.106 1.229 0.00 0.00 0 +ATOM 242 H 1 1 -1.214 1.204 0.249 0.00 0.00 0 +ATOM 243 H 1 1 -0.397 1.534 1.508 0.00 0.00 0 +ATOM 244 O 1 1 1.029 2.285 1.874 0.00 0.00 0 +ATOM 245 H 1 1 0.916 2.331 2.850 0.00 0.00 0 +ATOM 246 H 1 1 1.923 1.965 1.817 0.00 0.00 0 +ATOM 247 O 1 1 -1.277 1.320 5.298 0.00 0.00 0 +ATOM 248 H 1 1 -2.064 1.921 5.226 0.00 0.00 0 +ATOM 249 H 1 1 -0.533 1.878 4.896 0.00 0.00 0 +ATOM 250 O 1 1 0.931 2.495 4.397 0.00 0.00 0 +ATOM 251 H 1 1 0.809 3.369 4.767 0.00 0.00 0 +ATOM 252 H 1 1 1.843 2.302 4.745 0.00 0.00 0 +ATOM 253 O 1 1 1.179 4.986 1.138 0.00 0.00 0 +ATOM 254 H 1 1 0.949 4.059 1.365 0.00 0.00 0 +ATOM 255 H 1 1 0.426 5.467 1.509 0.00 0.00 0 +ATOM 256 O 1 1 -0.986 6.747 1.994 0.00 0.00 0 +ATOM 257 H 1 1 -1.832 6.303 1.848 0.00 0.00 0 +ATOM 258 H 1 1 -0.945 6.747 2.936 0.00 0.00 0 +ATOM 259 O 1 1 0.802 5.057 5.128 0.00 0.00 0 +ATOM 260 H 1 1 0.981 5.154 6.119 0.00 0.00 0 +ATOM 261 H 1 1 1.588 5.520 4.730 0.00 0.00 0 +ATOM 262 O 1 1 -1.258 6.913 4.742 0.00 0.00 0 +ATOM 263 H 1 1 -2.026 6.325 4.988 0.00 0.00 0 +ATOM 264 H 1 1 -0.500 6.312 4.822 0.00 0.00 0 +ATOM 265 O 1 1 3.440 1.047 1.537 0.00 0.00 0 +ATOM 266 H 1 1 3.596 0.896 0.575 0.00 0.00 0 +ATOM 267 H 1 1 3.347 0.070 1.839 0.00 0.00 0 +ATOM 268 O 1 1 5.744 2.419 1.789 0.00 0.00 0 +ATOM 269 H 1 1 4.780 2.121 1.661 0.00 0.00 0 +ATOM 270 H 1 1 5.687 3.360 1.430 0.00 0.00 0 +ATOM 271 O 1 1 3.208 1.930 5.411 0.00 0.00 0 +ATOM 272 H 1 1 3.436 1.891 6.396 0.00 0.00 0 +ATOM 273 H 1 1 4.085 2.303 5.062 0.00 0.00 0 +ATOM 274 O 1 1 5.622 2.817 4.547 0.00 0.00 0 +ATOM 275 H 1 1 5.650 2.714 3.581 0.00 0.00 0 +ATOM 276 H 1 1 5.521 3.761 4.714 0.00 0.00 0 +ATOM 277 O 1 1 5.592 4.977 0.944 0.00 0.00 0 +ATOM 278 H 1 1 5.694 5.032 -0.026 0.00 0.00 0 +ATOM 279 H 1 1 6.376 5.501 1.264 0.00 0.00 0 +ATOM 280 O 1 1 3.485 6.214 2.094 0.00 0.00 0 +ATOM 281 H 1 1 2.610 5.870 1.623 0.00 0.00 0 +ATOM 282 H 1 1 4.198 5.669 1.633 0.00 0.00 0 +ATOM 283 O 1 1 5.403 5.496 5.171 0.00 0.00 0 +ATOM 284 H 1 1 5.474 5.550 6.164 0.00 0.00 0 +ATOM 285 H 1 1 6.335 5.712 4.978 0.00 0.00 0 +ATOM 286 O 1 1 3.067 6.793 4.575 0.00 0.00 0 +ATOM 287 H 1 1 3.397 6.619 3.681 0.00 0.00 0 +ATOM 288 H 1 1 3.889 6.290 5.028 0.00 0.00 0 +END +TITLE Step: 960 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.037 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.504 -6.755 -5.230 0.00 0.00 0 +ATOM 2 H 1 1 -4.708 -6.198 -4.952 0.00 0.00 0 +ATOM 3 H 1 1 -6.190 -6.110 -5.114 0.00 0.00 0 +ATOM 4 O 1 1 -3.587 -5.241 -4.561 0.00 0.00 0 +ATOM 5 H 1 1 -3.390 -5.132 -3.609 0.00 0.00 0 +ATOM 6 H 1 1 -3.713 -4.340 -4.836 0.00 0.00 0 +ATOM 7 O 1 1 -5.207 -6.524 -1.062 0.00 0.00 0 +ATOM 8 H 1 1 -6.029 -6.125 -1.355 0.00 0.00 0 +ATOM 9 H 1 1 -5.365 -6.612 -0.046 0.00 0.00 0 +ATOM 10 O 1 1 -3.040 -5.163 -1.999 0.00 0.00 0 +ATOM 11 H 1 1 -3.829 -5.739 -1.590 0.00 0.00 0 +ATOM 12 H 1 1 -3.392 -4.294 -1.682 0.00 0.00 0 +ATOM 13 O 1 1 -3.681 -2.455 -5.177 0.00 0.00 0 +ATOM 14 H 1 1 -2.847 -1.958 -5.020 0.00 0.00 0 +ATOM 15 H 1 1 -3.603 -2.488 -6.130 0.00 0.00 0 +ATOM 16 O 1 1 -5.798 -1.058 -4.473 0.00 0.00 0 +ATOM 17 H 1 1 -5.075 -1.625 -4.773 0.00 0.00 0 +ATOM 18 H 1 1 -5.852 -1.092 -3.466 0.00 0.00 0 +ATOM 19 O 1 1 -3.590 -2.455 -1.345 0.00 0.00 0 +ATOM 20 H 1 1 -2.663 -2.106 -1.472 0.00 0.00 0 +ATOM 21 H 1 1 -3.640 -2.320 -0.324 0.00 0.00 0 +ATOM 22 O 1 1 -5.849 -1.222 -1.947 0.00 0.00 0 +ATOM 23 H 1 1 -5.022 -1.750 -1.771 0.00 0.00 0 +ATOM 24 H 1 1 -6.461 -1.948 -1.741 0.00 0.00 0 +ATOM 25 O 1 1 -1.154 -6.449 -5.098 0.00 0.00 0 +ATOM 26 H 1 1 -2.042 -6.010 -5.028 0.00 0.00 0 +ATOM 27 H 1 1 -1.091 -6.437 -6.070 0.00 0.00 0 +ATOM 28 O 1 1 1.358 -5.203 -4.674 0.00 0.00 0 +ATOM 29 H 1 1 0.434 -5.665 -4.815 0.00 0.00 0 +ATOM 30 H 1 1 1.298 -5.324 -3.735 0.00 0.00 0 +ATOM 31 O 1 1 -0.771 -6.450 -1.765 0.00 0.00 0 +ATOM 32 H 1 1 -1.632 -5.979 -2.046 0.00 0.00 0 +ATOM 33 H 1 1 -0.914 -6.289 -0.732 0.00 0.00 0 +ATOM 34 O 1 1 1.416 -5.252 -2.113 0.00 0.00 0 +ATOM 35 H 1 1 0.629 -5.818 -1.905 0.00 0.00 0 +ATOM 36 H 1 1 2.102 -5.832 -1.768 0.00 0.00 0 +ATOM 37 O 1 1 0.944 -2.583 -4.951 0.00 0.00 0 +ATOM 38 H 1 1 1.058 -3.509 -4.716 0.00 0.00 0 +ATOM 39 H 1 1 0.971 -2.651 -5.968 0.00 0.00 0 +ATOM 40 O 1 1 -1.379 -1.430 -4.499 0.00 0.00 0 +ATOM 41 H 1 1 -0.490 -1.837 -4.746 0.00 0.00 0 +ATOM 42 H 1 1 -1.204 -1.435 -3.528 0.00 0.00 0 +ATOM 43 O 1 1 1.222 -2.658 -1.306 0.00 0.00 0 +ATOM 44 H 1 1 1.458 -3.595 -1.675 0.00 0.00 0 +ATOM 45 H 1 1 2.024 -2.154 -1.575 0.00 0.00 0 +ATOM 46 O 1 1 -1.170 -1.447 -1.933 0.00 0.00 0 +ATOM 47 H 1 1 -0.435 -1.849 -1.479 0.00 0.00 0 +ATOM 48 H 1 1 -1.169 -0.554 -1.595 0.00 0.00 0 +ATOM 49 O 1 1 3.842 -6.051 -5.353 0.00 0.00 0 +ATOM 50 H 1 1 2.985 -5.554 -5.055 0.00 0.00 0 +ATOM 51 H 1 1 3.615 -6.154 -6.370 0.00 0.00 0 +ATOM 52 O 1 1 6.029 -5.070 -4.556 0.00 0.00 0 +ATOM 53 H 1 1 5.128 -5.552 -4.868 0.00 0.00 0 +ATOM 54 H 1 1 5.790 -4.119 -4.786 0.00 0.00 0 +ATOM 55 O 1 1 3.575 -6.751 -1.287 0.00 0.00 0 +ATOM 56 H 1 1 3.708 -7.735 -1.381 0.00 0.00 0 +ATOM 57 H 1 1 3.473 -6.666 -0.344 0.00 0.00 0 +ATOM 58 O 1 1 6.043 -5.482 -2.019 0.00 0.00 0 +ATOM 59 H 1 1 6.085 -5.369 -2.972 0.00 0.00 0 +ATOM 60 H 1 1 5.122 -5.813 -1.892 0.00 0.00 0 +ATOM 61 O 1 1 5.619 -2.415 -5.488 0.00 0.00 0 +ATOM 62 H 1 1 6.362 -1.931 -5.082 0.00 0.00 0 +ATOM 63 H 1 1 4.745 -2.098 -5.063 0.00 0.00 0 +ATOM 64 O 1 1 3.286 -1.246 -4.621 0.00 0.00 0 +ATOM 65 H 1 1 2.494 -1.800 -4.695 0.00 0.00 0 +ATOM 66 H 1 1 3.312 -1.350 -3.667 0.00 0.00 0 +ATOM 67 O 1 1 6.077 -3.079 -1.157 0.00 0.00 0 +ATOM 68 H 1 1 5.812 -3.990 -1.492 0.00 0.00 0 +ATOM 69 H 1 1 5.769 -3.142 -0.214 0.00 0.00 0 +ATOM 70 O 1 1 3.486 -1.392 -2.029 0.00 0.00 0 +ATOM 71 H 1 1 4.121 -1.838 -1.575 0.00 0.00 0 +ATOM 72 H 1 1 3.486 -0.488 -1.621 0.00 0.00 0 +ATOM 73 O 1 1 -5.765 1.537 -5.179 0.00 0.00 0 +ATOM 74 H 1 1 -5.725 0.538 -5.086 0.00 0.00 0 +ATOM 75 H 1 1 -5.755 1.510 -6.166 0.00 0.00 0 +ATOM 76 O 1 1 -3.520 2.870 -4.371 0.00 0.00 0 +ATOM 77 H 1 1 -4.381 2.423 -4.586 0.00 0.00 0 +ATOM 78 H 1 1 -2.860 2.291 -4.886 0.00 0.00 0 +ATOM 79 O 1 1 -5.582 1.338 -1.155 0.00 0.00 0 +ATOM 80 H 1 1 -5.540 0.395 -1.514 0.00 0.00 0 +ATOM 81 H 1 1 -6.374 1.729 -1.644 0.00 0.00 0 +ATOM 82 O 1 1 -3.236 2.820 -1.765 0.00 0.00 0 +ATOM 83 H 1 1 -3.329 2.820 -2.703 0.00 0.00 0 +ATOM 84 H 1 1 -4.087 2.453 -1.475 0.00 0.00 0 +ATOM 85 O 1 1 -3.104 5.421 -4.985 0.00 0.00 0 +ATOM 86 H 1 1 -3.282 4.497 -4.682 0.00 0.00 0 +ATOM 87 H 1 1 -3.984 5.836 -4.757 0.00 0.00 0 +ATOM 88 O 1 1 -5.371 6.454 -4.408 0.00 0.00 0 +ATOM 89 H 1 1 -5.529 7.365 -4.751 0.00 0.00 0 +ATOM 90 H 1 1 -5.581 6.622 -3.423 0.00 0.00 0 +ATOM 91 O 1 1 -3.140 5.467 -0.902 0.00 0.00 0 +ATOM 92 H 1 1 -3.080 4.571 -1.259 0.00 0.00 0 +ATOM 93 H 1 1 -2.380 5.890 -1.230 0.00 0.00 0 +ATOM 94 O 1 1 -5.533 6.595 -1.845 0.00 0.00 0 +ATOM 95 H 1 1 -5.509 7.489 -1.460 0.00 0.00 0 +ATOM 96 H 1 1 -4.707 6.228 -1.506 0.00 0.00 0 +ATOM 97 O 1 1 -1.510 1.264 -5.145 0.00 0.00 0 +ATOM 98 H 1 1 -1.425 0.286 -4.965 0.00 0.00 0 +ATOM 99 H 1 1 -1.509 1.252 -6.140 0.00 0.00 0 +ATOM 100 O 1 1 1.128 2.610 -4.737 0.00 0.00 0 +ATOM 101 H 1 1 0.268 2.238 -5.013 0.00 0.00 0 +ATOM 102 H 1 1 1.000 3.526 -5.026 0.00 0.00 0 +ATOM 103 O 1 1 -1.125 1.210 -1.275 0.00 0.00 0 +ATOM 104 H 1 1 -1.854 1.842 -1.458 0.00 0.00 0 +ATOM 105 H 1 1 -0.302 1.651 -1.642 0.00 0.00 0 +ATOM 106 O 1 1 1.391 2.399 -2.156 0.00 0.00 0 +ATOM 107 H 1 1 1.435 2.544 -3.187 0.00 0.00 0 +ATOM 108 H 1 1 1.253 3.337 -1.899 0.00 0.00 0 +ATOM 109 O 1 1 1.145 5.232 -5.388 0.00 0.00 0 +ATOM 110 H 1 1 0.308 5.765 -5.147 0.00 0.00 0 +ATOM 111 H 1 1 1.799 5.830 -5.001 0.00 0.00 0 +ATOM 112 O 1 1 -0.854 6.545 -4.582 0.00 0.00 0 +ATOM 113 H 1 1 -0.968 7.434 -4.818 0.00 0.00 0 +ATOM 114 H 1 1 -1.715 6.114 -4.801 0.00 0.00 0 +ATOM 115 O 1 1 1.447 5.029 -1.493 0.00 0.00 0 +ATOM 116 H 1 1 0.648 5.574 -1.661 0.00 0.00 0 +ATOM 117 H 1 1 1.393 4.962 -0.499 0.00 0.00 0 +ATOM 118 O 1 1 -0.665 6.580 -1.920 0.00 0.00 0 +ATOM 119 H 1 1 -0.638 7.588 -1.803 0.00 0.00 0 +ATOM 120 H 1 1 -0.591 6.629 -2.929 0.00 0.00 0 +ATOM 121 O 1 1 3.501 1.350 -5.219 0.00 0.00 0 +ATOM 122 H 1 1 3.370 0.358 -5.025 0.00 0.00 0 +ATOM 123 H 1 1 2.662 1.697 -4.810 0.00 0.00 0 +ATOM 124 O 1 1 5.569 2.891 -4.712 0.00 0.00 0 +ATOM 125 H 1 1 6.423 2.378 -4.924 0.00 0.00 0 +ATOM 126 H 1 1 4.876 2.212 -4.919 0.00 0.00 0 +ATOM 127 O 1 1 3.566 1.060 -1.207 0.00 0.00 0 +ATOM 128 H 1 1 2.845 1.603 -1.574 0.00 0.00 0 +ATOM 129 H 1 1 4.366 1.548 -1.481 0.00 0.00 0 +ATOM 130 O 1 1 5.583 2.435 -2.097 0.00 0.00 0 +ATOM 131 H 1 1 5.412 2.646 -3.082 0.00 0.00 0 +ATOM 132 H 1 1 5.634 3.447 -1.925 0.00 0.00 0 +ATOM 133 O 1 1 5.730 5.559 -5.269 0.00 0.00 0 +ATOM 134 H 1 1 6.687 5.698 -5.012 0.00 0.00 0 +ATOM 135 H 1 1 5.734 4.610 -5.001 0.00 0.00 0 +ATOM 136 O 1 1 3.498 6.786 -4.512 0.00 0.00 0 +ATOM 137 H 1 1 3.625 7.691 -4.744 0.00 0.00 0 +ATOM 138 H 1 1 4.340 6.423 -4.710 0.00 0.00 0 +ATOM 139 O 1 1 5.766 4.973 -1.731 0.00 0.00 0 +ATOM 140 H 1 1 6.403 5.492 -2.227 0.00 0.00 0 +ATOM 141 H 1 1 4.999 5.579 -1.649 0.00 0.00 0 +ATOM 142 O 1 1 3.616 6.405 -1.843 0.00 0.00 0 +ATOM 143 H 1 1 2.768 5.937 -1.620 0.00 0.00 0 +ATOM 144 H 1 1 3.395 6.479 -2.811 0.00 0.00 0 +ATOM 145 O 1 1 -5.666 -6.691 1.468 0.00 0.00 0 +ATOM 146 H 1 1 -6.527 -6.246 1.766 0.00 0.00 0 +ATOM 147 H 1 1 -5.839 -7.653 1.601 0.00 0.00 0 +ATOM 148 O 1 1 -3.505 -5.124 1.623 0.00 0.00 0 +ATOM 149 H 1 1 -4.276 -5.706 1.427 0.00 0.00 0 +ATOM 150 H 1 1 -2.763 -5.626 1.204 0.00 0.00 0 +ATOM 151 O 1 1 -5.281 -6.377 5.113 0.00 0.00 0 +ATOM 152 H 1 1 -5.416 -6.543 6.058 0.00 0.00 0 +ATOM 153 H 1 1 -6.193 -5.949 4.950 0.00 0.00 0 +ATOM 154 O 1 1 -3.245 -5.040 4.289 0.00 0.00 0 +ATOM 155 H 1 1 -3.368 -5.084 3.285 0.00 0.00 0 +ATOM 156 H 1 1 -4.124 -5.536 4.559 0.00 0.00 0 +ATOM 157 O 1 1 -3.674 -2.392 1.280 0.00 0.00 0 +ATOM 158 H 1 1 -3.575 -3.312 1.602 0.00 0.00 0 +ATOM 159 H 1 1 -2.898 -2.092 1.708 0.00 0.00 0 +ATOM 160 O 1 1 -6.141 -1.546 2.159 0.00 0.00 0 +ATOM 161 H 1 1 -5.297 -1.989 1.889 0.00 0.00 0 +ATOM 162 H 1 1 -5.986 -0.649 1.695 0.00 0.00 0 +ATOM 163 O 1 1 -3.626 -2.513 5.160 0.00 0.00 0 +ATOM 164 H 1 1 -3.630 -3.441 4.934 0.00 0.00 0 +ATOM 165 H 1 1 -2.746 -2.316 4.724 0.00 0.00 0 +ATOM 166 O 1 1 -5.932 -1.224 4.606 0.00 0.00 0 +ATOM 167 H 1 1 -6.058 -1.286 3.582 0.00 0.00 0 +ATOM 168 H 1 1 -5.038 -1.580 4.657 0.00 0.00 0 +ATOM 169 O 1 1 -0.956 -6.374 0.788 0.00 0.00 0 +ATOM 170 H 1 1 -0.217 -5.861 1.192 0.00 0.00 0 +ATOM 171 H 1 1 -0.782 -7.255 1.156 0.00 0.00 0 +ATOM 172 O 1 1 1.260 -5.333 1.696 0.00 0.00 0 +ATOM 173 H 1 1 1.190 -5.337 2.705 0.00 0.00 0 +ATOM 174 H 1 1 1.953 -5.968 1.578 0.00 0.00 0 +ATOM 175 O 1 1 -1.010 -6.189 5.260 0.00 0.00 0 +ATOM 176 H 1 1 -1.812 -5.711 4.864 0.00 0.00 0 +ATOM 177 H 1 1 -1.380 -7.128 4.963 0.00 0.00 0 +ATOM 178 O 1 1 1.178 -5.290 4.238 0.00 0.00 0 +ATOM 179 H 1 1 0.347 -5.694 4.542 0.00 0.00 0 +ATOM 180 H 1 1 1.177 -4.417 4.664 0.00 0.00 0 +ATOM 181 O 1 1 0.875 -2.756 1.221 0.00 0.00 0 +ATOM 182 H 1 1 0.806 -2.704 0.227 0.00 0.00 0 +ATOM 183 H 1 1 1.069 -3.700 1.391 0.00 0.00 0 +ATOM 184 O 1 1 -1.211 -1.396 2.077 0.00 0.00 0 +ATOM 185 H 1 1 -0.379 -1.833 1.777 0.00 0.00 0 +ATOM 186 H 1 1 -1.189 -0.572 1.544 0.00 0.00 0 +ATOM 187 O 1 1 1.072 -2.732 5.443 0.00 0.00 0 +ATOM 188 H 1 1 0.251 -2.177 5.213 0.00 0.00 0 +ATOM 189 H 1 1 1.756 -2.143 4.999 0.00 0.00 0 +ATOM 190 O 1 1 -1.116 -1.331 4.742 0.00 0.00 0 +ATOM 191 H 1 1 -1.030 -1.292 3.754 0.00 0.00 0 +ATOM 192 H 1 1 -1.222 -0.365 4.918 0.00 0.00 0 +ATOM 193 O 1 1 3.406 -6.942 1.337 0.00 0.00 0 +ATOM 194 H 1 1 4.203 -6.574 1.660 0.00 0.00 0 +ATOM 195 H 1 1 3.394 -7.874 1.618 0.00 0.00 0 +ATOM 196 O 1 1 5.632 -5.570 2.047 0.00 0.00 0 +ATOM 197 H 1 1 5.663 -5.278 3.005 0.00 0.00 0 +ATOM 198 H 1 1 5.429 -4.605 1.783 0.00 0.00 0 +ATOM 199 O 1 1 3.439 -6.398 5.119 0.00 0.00 0 +ATOM 200 H 1 1 2.622 -5.994 4.804 0.00 0.00 0 +ATOM 201 H 1 1 3.218 -7.352 4.851 0.00 0.00 0 +ATOM 202 O 1 1 5.916 -5.243 4.682 0.00 0.00 0 +ATOM 203 H 1 1 5.057 -5.613 4.823 0.00 0.00 0 +ATOM 204 H 1 1 5.728 -4.265 4.777 0.00 0.00 0 +ATOM 205 O 1 1 5.289 -3.030 1.463 0.00 0.00 0 +ATOM 206 H 1 1 6.028 -2.444 1.719 0.00 0.00 0 +ATOM 207 H 1 1 4.522 -2.494 1.493 0.00 0.00 0 +ATOM 208 O 1 1 3.017 -1.463 1.966 0.00 0.00 0 +ATOM 209 H 1 1 2.190 -2.033 1.811 0.00 0.00 0 +ATOM 210 H 1 1 2.886 -1.428 2.927 0.00 0.00 0 +ATOM 211 O 1 1 5.311 -2.564 4.948 0.00 0.00 0 +ATOM 212 H 1 1 5.364 -2.596 5.949 0.00 0.00 0 +ATOM 213 H 1 1 6.075 -1.909 4.822 0.00 0.00 0 +ATOM 214 O 1 1 3.024 -1.238 4.498 0.00 0.00 0 +ATOM 215 H 1 1 3.825 -1.833 4.651 0.00 0.00 0 +ATOM 216 H 1 1 3.262 -0.439 4.972 0.00 0.00 0 +ATOM 217 O 1 1 -5.655 1.110 1.391 0.00 0.00 0 +ATOM 218 H 1 1 -5.632 1.253 0.440 0.00 0.00 0 +ATOM 219 H 1 1 -6.442 1.622 1.588 0.00 0.00 0 +ATOM 220 O 1 1 -3.410 2.399 2.251 0.00 0.00 0 +ATOM 221 H 1 1 -4.219 1.864 1.974 0.00 0.00 0 +ATOM 222 H 1 1 -2.693 1.765 1.962 0.00 0.00 0 +ATOM 223 O 1 1 -5.730 1.335 5.276 0.00 0.00 0 +ATOM 224 H 1 1 -5.969 0.448 4.971 0.00 0.00 0 +ATOM 225 H 1 1 -6.496 1.837 4.837 0.00 0.00 0 +ATOM 226 O 1 1 -3.607 2.862 4.896 0.00 0.00 0 +ATOM 227 H 1 1 -3.694 2.827 3.897 0.00 0.00 0 +ATOM 228 H 1 1 -4.451 2.240 5.056 0.00 0.00 0 +ATOM 229 O 1 1 -3.536 5.208 1.667 0.00 0.00 0 +ATOM 230 H 1 1 -3.593 5.209 0.667 0.00 0.00 0 +ATOM 231 H 1 1 -3.414 4.268 1.777 0.00 0.00 0 +ATOM 232 O 1 1 -5.912 6.292 1.965 0.00 0.00 0 +ATOM 233 H 1 1 -5.037 5.857 1.985 0.00 0.00 0 +ATOM 234 H 1 1 -5.871 6.371 2.935 0.00 0.00 0 +ATOM 235 O 1 1 -3.348 5.384 5.476 0.00 0.00 0 +ATOM 236 H 1 1 -3.212 5.430 6.393 0.00 0.00 0 +ATOM 237 H 1 1 -3.445 4.422 5.342 0.00 0.00 0 +ATOM 238 O 1 1 -5.495 6.553 4.523 0.00 0.00 0 +ATOM 239 H 1 1 -5.349 7.525 4.777 0.00 0.00 0 +ATOM 240 H 1 1 -4.657 6.170 4.952 0.00 0.00 0 +ATOM 241 O 1 1 -1.342 1.123 1.238 0.00 0.00 0 +ATOM 242 H 1 1 -1.205 1.197 0.243 0.00 0.00 0 +ATOM 243 H 1 1 -0.441 1.472 1.476 0.00 0.00 0 +ATOM 244 O 1 1 1.033 2.286 1.867 0.00 0.00 0 +ATOM 245 H 1 1 0.896 2.332 2.884 0.00 0.00 0 +ATOM 246 H 1 1 1.935 1.959 1.809 0.00 0.00 0 +ATOM 247 O 1 1 -1.292 1.319 5.301 0.00 0.00 0 +ATOM 248 H 1 1 -2.089 1.877 5.144 0.00 0.00 0 +ATOM 249 H 1 1 -0.558 1.890 4.877 0.00 0.00 0 +ATOM 250 O 1 1 0.934 2.508 4.393 0.00 0.00 0 +ATOM 251 H 1 1 0.813 3.401 4.756 0.00 0.00 0 +ATOM 252 H 1 1 1.816 2.314 4.768 0.00 0.00 0 +ATOM 253 O 1 1 1.184 4.981 1.140 0.00 0.00 0 +ATOM 254 H 1 1 0.872 4.082 1.383 0.00 0.00 0 +ATOM 255 H 1 1 0.433 5.500 1.488 0.00 0.00 0 +ATOM 256 O 1 1 -0.978 6.756 1.983 0.00 0.00 0 +ATOM 257 H 1 1 -1.787 6.270 1.834 0.00 0.00 0 +ATOM 258 H 1 1 -0.948 6.779 2.975 0.00 0.00 0 +ATOM 259 O 1 1 0.771 5.053 5.127 0.00 0.00 0 +ATOM 260 H 1 1 1.009 5.172 6.099 0.00 0.00 0 +ATOM 261 H 1 1 1.544 5.473 4.741 0.00 0.00 0 +ATOM 262 O 1 1 -1.265 6.908 4.742 0.00 0.00 0 +ATOM 263 H 1 1 -1.971 6.299 4.997 0.00 0.00 0 +ATOM 264 H 1 1 -0.512 6.377 4.853 0.00 0.00 0 +ATOM 265 O 1 1 3.426 1.041 1.540 0.00 0.00 0 +ATOM 266 H 1 1 3.536 0.802 0.622 0.00 0.00 0 +ATOM 267 H 1 1 3.309 0.064 1.869 0.00 0.00 0 +ATOM 268 O 1 1 5.737 2.409 1.799 0.00 0.00 0 +ATOM 269 H 1 1 4.801 2.083 1.659 0.00 0.00 0 +ATOM 270 H 1 1 5.704 3.346 1.430 0.00 0.00 0 +ATOM 271 O 1 1 3.218 1.931 5.416 0.00 0.00 0 +ATOM 272 H 1 1 3.463 1.851 6.373 0.00 0.00 0 +ATOM 273 H 1 1 4.047 2.299 5.054 0.00 0.00 0 +ATOM 274 O 1 1 5.624 2.831 4.540 0.00 0.00 0 +ATOM 275 H 1 1 5.575 2.705 3.539 0.00 0.00 0 +ATOM 276 H 1 1 5.466 3.769 4.732 0.00 0.00 0 +ATOM 277 O 1 1 5.574 4.982 0.941 0.00 0.00 0 +ATOM 278 H 1 1 5.704 5.039 -0.091 0.00 0.00 0 +ATOM 279 H 1 1 6.373 5.566 1.255 0.00 0.00 0 +ATOM 280 O 1 1 3.479 6.217 2.097 0.00 0.00 0 +ATOM 281 H 1 1 2.651 5.871 1.648 0.00 0.00 0 +ATOM 282 H 1 1 4.231 5.716 1.682 0.00 0.00 0 +ATOM 283 O 1 1 5.406 5.481 5.168 0.00 0.00 0 +ATOM 284 H 1 1 5.448 5.545 6.153 0.00 0.00 0 +ATOM 285 H 1 1 6.332 5.734 4.997 0.00 0.00 0 +ATOM 286 O 1 1 3.060 6.784 4.577 0.00 0.00 0 +ATOM 287 H 1 1 3.292 6.597 3.639 0.00 0.00 0 +ATOM 288 H 1 1 3.876 6.295 4.934 0.00 0.00 0 +END +TITLE Step: 970 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.036 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.509 -6.748 -5.215 0.00 0.00 0 +ATOM 2 H 1 1 -4.698 -6.197 -4.911 0.00 0.00 0 +ATOM 3 H 1 1 -6.206 -6.099 -5.064 0.00 0.00 0 +ATOM 4 O 1 1 -3.572 -5.257 -4.562 0.00 0.00 0 +ATOM 5 H 1 1 -3.453 -5.167 -3.551 0.00 0.00 0 +ATOM 6 H 1 1 -3.729 -4.328 -4.825 0.00 0.00 0 +ATOM 7 O 1 1 -5.197 -6.532 -1.051 0.00 0.00 0 +ATOM 8 H 1 1 -6.044 -6.164 -1.367 0.00 0.00 0 +ATOM 9 H 1 1 -5.363 -6.591 -0.070 0.00 0.00 0 +ATOM 10 O 1 1 -3.039 -5.171 -2.008 0.00 0.00 0 +ATOM 11 H 1 1 -3.846 -5.694 -1.578 0.00 0.00 0 +ATOM 12 H 1 1 -3.354 -4.286 -1.644 0.00 0.00 0 +ATOM 13 O 1 1 -3.682 -2.461 -5.178 0.00 0.00 0 +ATOM 14 H 1 1 -2.872 -1.956 -5.000 0.00 0.00 0 +ATOM 15 H 1 1 -3.573 -2.531 -6.136 0.00 0.00 0 +ATOM 16 O 1 1 -5.800 -1.063 -4.465 0.00 0.00 0 +ATOM 17 H 1 1 -5.028 -1.627 -4.784 0.00 0.00 0 +ATOM 18 H 1 1 -5.825 -1.119 -3.452 0.00 0.00 0 +ATOM 19 O 1 1 -3.586 -2.456 -1.327 0.00 0.00 0 +ATOM 20 H 1 1 -2.673 -2.108 -1.505 0.00 0.00 0 +ATOM 21 H 1 1 -3.647 -2.382 -0.335 0.00 0.00 0 +ATOM 22 O 1 1 -5.845 -1.228 -1.945 0.00 0.00 0 +ATOM 23 H 1 1 -5.063 -1.772 -1.740 0.00 0.00 0 +ATOM 24 H 1 1 -6.453 -1.972 -1.739 0.00 0.00 0 +ATOM 25 O 1 1 -1.156 -6.441 -5.105 0.00 0.00 0 +ATOM 26 H 1 1 -2.026 -5.995 -5.031 0.00 0.00 0 +ATOM 27 H 1 1 -1.086 -6.397 -6.095 0.00 0.00 0 +ATOM 28 O 1 1 1.365 -5.219 -4.675 0.00 0.00 0 +ATOM 29 H 1 1 0.494 -5.609 -4.846 0.00 0.00 0 +ATOM 30 H 1 1 1.276 -5.322 -3.719 0.00 0.00 0 +ATOM 31 O 1 1 -0.767 -6.446 -1.772 0.00 0.00 0 +ATOM 32 H 1 1 -1.629 -5.968 -2.071 0.00 0.00 0 +ATOM 33 H 1 1 -0.919 -6.293 -0.791 0.00 0.00 0 +ATOM 34 O 1 1 1.423 -5.245 -2.118 0.00 0.00 0 +ATOM 35 H 1 1 0.630 -5.801 -1.925 0.00 0.00 0 +ATOM 36 H 1 1 2.124 -5.811 -1.752 0.00 0.00 0 +ATOM 37 O 1 1 0.931 -2.572 -4.970 0.00 0.00 0 +ATOM 38 H 1 1 1.083 -3.539 -4.741 0.00 0.00 0 +ATOM 39 H 1 1 0.943 -2.653 -5.955 0.00 0.00 0 +ATOM 40 O 1 1 -1.361 -1.430 -4.509 0.00 0.00 0 +ATOM 41 H 1 1 -0.529 -1.831 -4.763 0.00 0.00 0 +ATOM 42 H 1 1 -1.215 -1.473 -3.586 0.00 0.00 0 +ATOM 43 O 1 1 1.209 -2.647 -1.318 0.00 0.00 0 +ATOM 44 H 1 1 1.390 -3.579 -1.675 0.00 0.00 0 +ATOM 45 H 1 1 2.008 -2.184 -1.555 0.00 0.00 0 +ATOM 46 O 1 1 -1.179 -1.440 -1.932 0.00 0.00 0 +ATOM 47 H 1 1 -0.389 -1.797 -1.440 0.00 0.00 0 +ATOM 48 H 1 1 -1.205 -0.550 -1.592 0.00 0.00 0 +ATOM 49 O 1 1 3.842 -6.046 -5.355 0.00 0.00 0 +ATOM 50 H 1 1 3.003 -5.614 -5.053 0.00 0.00 0 +ATOM 51 H 1 1 3.607 -6.175 -6.298 0.00 0.00 0 +ATOM 52 O 1 1 6.036 -5.052 -4.558 0.00 0.00 0 +ATOM 53 H 1 1 5.160 -5.538 -4.852 0.00 0.00 0 +ATOM 54 H 1 1 5.760 -4.131 -4.716 0.00 0.00 0 +ATOM 55 O 1 1 3.585 -6.732 -1.292 0.00 0.00 0 +ATOM 56 H 1 1 3.710 -7.759 -1.379 0.00 0.00 0 +ATOM 57 H 1 1 3.522 -6.666 -0.314 0.00 0.00 0 +ATOM 58 O 1 1 6.038 -5.492 -2.010 0.00 0.00 0 +ATOM 59 H 1 1 6.101 -5.430 -3.005 0.00 0.00 0 +ATOM 60 H 1 1 5.079 -5.810 -1.892 0.00 0.00 0 +ATOM 61 O 1 1 5.606 -2.430 -5.473 0.00 0.00 0 +ATOM 62 H 1 1 6.338 -1.896 -5.078 0.00 0.00 0 +ATOM 63 H 1 1 4.782 -2.096 -5.037 0.00 0.00 0 +ATOM 64 O 1 1 3.283 -1.257 -4.639 0.00 0.00 0 +ATOM 65 H 1 1 2.504 -1.865 -4.728 0.00 0.00 0 +ATOM 66 H 1 1 3.322 -1.367 -3.576 0.00 0.00 0 +ATOM 67 O 1 1 6.064 -3.082 -1.160 0.00 0.00 0 +ATOM 68 H 1 1 5.847 -3.980 -1.471 0.00 0.00 0 +ATOM 69 H 1 1 5.798 -3.169 -0.152 0.00 0.00 0 +ATOM 70 O 1 1 3.484 -1.402 -2.032 0.00 0.00 0 +ATOM 71 H 1 1 4.195 -1.819 -1.520 0.00 0.00 0 +ATOM 72 H 1 1 3.493 -0.486 -1.601 0.00 0.00 0 +ATOM 73 O 1 1 -5.744 1.535 -5.174 0.00 0.00 0 +ATOM 74 H 1 1 -5.712 0.531 -5.096 0.00 0.00 0 +ATOM 75 H 1 1 -5.756 1.540 -6.117 0.00 0.00 0 +ATOM 76 O 1 1 -3.524 2.862 -4.376 0.00 0.00 0 +ATOM 77 H 1 1 -4.410 2.422 -4.633 0.00 0.00 0 +ATOM 78 H 1 1 -2.915 2.275 -4.877 0.00 0.00 0 +ATOM 79 O 1 1 -5.559 1.331 -1.158 0.00 0.00 0 +ATOM 80 H 1 1 -5.539 0.411 -1.510 0.00 0.00 0 +ATOM 81 H 1 1 -6.368 1.648 -1.608 0.00 0.00 0 +ATOM 82 O 1 1 -3.237 2.808 -1.749 0.00 0.00 0 +ATOM 83 H 1 1 -3.394 2.826 -2.715 0.00 0.00 0 +ATOM 84 H 1 1 -4.113 2.422 -1.542 0.00 0.00 0 +ATOM 85 O 1 1 -3.108 5.419 -4.986 0.00 0.00 0 +ATOM 86 H 1 1 -3.253 4.464 -4.745 0.00 0.00 0 +ATOM 87 H 1 1 -3.992 5.820 -4.730 0.00 0.00 0 +ATOM 88 O 1 1 -5.375 6.457 -4.400 0.00 0.00 0 +ATOM 89 H 1 1 -5.539 7.382 -4.763 0.00 0.00 0 +ATOM 90 H 1 1 -5.530 6.579 -3.362 0.00 0.00 0 +ATOM 91 O 1 1 -3.144 5.463 -0.906 0.00 0.00 0 +ATOM 92 H 1 1 -3.045 4.551 -1.225 0.00 0.00 0 +ATOM 93 H 1 1 -2.333 5.929 -1.227 0.00 0.00 0 +ATOM 94 O 1 1 -5.534 6.588 -1.835 0.00 0.00 0 +ATOM 95 H 1 1 -5.538 7.468 -1.433 0.00 0.00 0 +ATOM 96 H 1 1 -4.675 6.241 -1.528 0.00 0.00 0 +ATOM 97 O 1 1 -1.513 1.262 -5.129 0.00 0.00 0 +ATOM 98 H 1 1 -1.414 0.314 -4.911 0.00 0.00 0 +ATOM 99 H 1 1 -1.442 1.253 -6.132 0.00 0.00 0 +ATOM 100 O 1 1 1.130 2.608 -4.753 0.00 0.00 0 +ATOM 101 H 1 1 0.291 2.284 -5.004 0.00 0.00 0 +ATOM 102 H 1 1 0.985 3.530 -5.018 0.00 0.00 0 +ATOM 103 O 1 1 -1.118 1.208 -1.283 0.00 0.00 0 +ATOM 104 H 1 1 -1.806 1.888 -1.472 0.00 0.00 0 +ATOM 105 H 1 1 -0.360 1.673 -1.655 0.00 0.00 0 +ATOM 106 O 1 1 1.395 2.404 -2.137 0.00 0.00 0 +ATOM 107 H 1 1 1.472 2.543 -3.145 0.00 0.00 0 +ATOM 108 H 1 1 1.285 3.377 -1.882 0.00 0.00 0 +ATOM 109 O 1 1 1.146 5.229 -5.396 0.00 0.00 0 +ATOM 110 H 1 1 0.286 5.757 -5.131 0.00 0.00 0 +ATOM 111 H 1 1 1.856 5.852 -4.976 0.00 0.00 0 +ATOM 112 O 1 1 -0.838 6.540 -4.594 0.00 0.00 0 +ATOM 113 H 1 1 -1.008 7.497 -4.736 0.00 0.00 0 +ATOM 114 H 1 1 -1.706 6.146 -4.793 0.00 0.00 0 +ATOM 115 O 1 1 1.443 5.043 -1.501 0.00 0.00 0 +ATOM 116 H 1 1 0.586 5.505 -1.652 0.00 0.00 0 +ATOM 117 H 1 1 1.472 4.993 -0.502 0.00 0.00 0 +ATOM 118 O 1 1 -0.677 6.592 -1.912 0.00 0.00 0 +ATOM 119 H 1 1 -0.658 7.584 -1.777 0.00 0.00 0 +ATOM 120 H 1 1 -0.634 6.627 -2.908 0.00 0.00 0 +ATOM 121 O 1 1 3.490 1.341 -5.219 0.00 0.00 0 +ATOM 122 H 1 1 3.352 0.399 -5.061 0.00 0.00 0 +ATOM 123 H 1 1 2.689 1.716 -4.729 0.00 0.00 0 +ATOM 124 O 1 1 5.566 2.889 -4.705 0.00 0.00 0 +ATOM 125 H 1 1 6.380 2.340 -4.959 0.00 0.00 0 +ATOM 126 H 1 1 4.869 2.214 -4.929 0.00 0.00 0 +ATOM 127 O 1 1 3.584 1.071 -1.221 0.00 0.00 0 +ATOM 128 H 1 1 2.836 1.658 -1.548 0.00 0.00 0 +ATOM 129 H 1 1 4.384 1.583 -1.519 0.00 0.00 0 +ATOM 130 O 1 1 5.586 2.437 -2.104 0.00 0.00 0 +ATOM 131 H 1 1 5.409 2.603 -3.100 0.00 0.00 0 +ATOM 132 H 1 1 5.601 3.431 -1.864 0.00 0.00 0 +ATOM 133 O 1 1 5.747 5.566 -5.257 0.00 0.00 0 +ATOM 134 H 1 1 6.680 5.742 -5.021 0.00 0.00 0 +ATOM 135 H 1 1 5.686 4.653 -5.054 0.00 0.00 0 +ATOM 136 O 1 1 3.493 6.781 -4.527 0.00 0.00 0 +ATOM 137 H 1 1 3.667 7.709 -4.739 0.00 0.00 0 +ATOM 138 H 1 1 4.376 6.413 -4.729 0.00 0.00 0 +ATOM 139 O 1 1 5.764 4.984 -1.730 0.00 0.00 0 +ATOM 140 H 1 1 6.382 5.491 -2.255 0.00 0.00 0 +ATOM 141 H 1 1 4.996 5.623 -1.675 0.00 0.00 0 +ATOM 142 O 1 1 3.622 6.399 -1.830 0.00 0.00 0 +ATOM 143 H 1 1 2.797 5.937 -1.592 0.00 0.00 0 +ATOM 144 H 1 1 3.403 6.424 -2.769 0.00 0.00 0 +ATOM 145 O 1 1 -5.659 -6.695 1.473 0.00 0.00 0 +ATOM 146 H 1 1 -6.543 -6.258 1.718 0.00 0.00 0 +ATOM 147 H 1 1 -5.828 -7.630 1.556 0.00 0.00 0 +ATOM 148 O 1 1 -3.496 -5.123 1.629 0.00 0.00 0 +ATOM 149 H 1 1 -4.313 -5.715 1.449 0.00 0.00 0 +ATOM 150 H 1 1 -2.754 -5.633 1.241 0.00 0.00 0 +ATOM 151 O 1 1 -5.296 -6.376 5.113 0.00 0.00 0 +ATOM 152 H 1 1 -5.482 -6.544 6.057 0.00 0.00 0 +ATOM 153 H 1 1 -6.193 -5.993 4.935 0.00 0.00 0 +ATOM 154 O 1 1 -3.242 -5.037 4.283 0.00 0.00 0 +ATOM 155 H 1 1 -3.386 -5.106 3.284 0.00 0.00 0 +ATOM 156 H 1 1 -4.115 -5.511 4.620 0.00 0.00 0 +ATOM 157 O 1 1 -3.689 -2.408 1.285 0.00 0.00 0 +ATOM 158 H 1 1 -3.633 -3.335 1.563 0.00 0.00 0 +ATOM 159 H 1 1 -2.850 -2.096 1.724 0.00 0.00 0 +ATOM 160 O 1 1 -6.142 -1.542 2.162 0.00 0.00 0 +ATOM 161 H 1 1 -5.274 -1.998 1.873 0.00 0.00 0 +ATOM 162 H 1 1 -5.972 -0.675 1.695 0.00 0.00 0 +ATOM 163 O 1 1 -3.636 -2.528 5.159 0.00 0.00 0 +ATOM 164 H 1 1 -3.632 -3.447 4.923 0.00 0.00 0 +ATOM 165 H 1 1 -2.765 -2.326 4.762 0.00 0.00 0 +ATOM 166 O 1 1 -5.937 -1.213 4.612 0.00 0.00 0 +ATOM 167 H 1 1 -6.070 -1.260 3.590 0.00 0.00 0 +ATOM 168 H 1 1 -5.047 -1.590 4.638 0.00 0.00 0 +ATOM 169 O 1 1 -0.945 -6.366 0.763 0.00 0.00 0 +ATOM 170 H 1 1 -0.169 -5.878 1.173 0.00 0.00 0 +ATOM 171 H 1 1 -0.797 -7.273 1.221 0.00 0.00 0 +ATOM 172 O 1 1 1.250 -5.340 1.679 0.00 0.00 0 +ATOM 173 H 1 1 1.175 -5.349 2.675 0.00 0.00 0 +ATOM 174 H 1 1 2.006 -5.986 1.578 0.00 0.00 0 +ATOM 175 O 1 1 -1.006 -6.177 5.272 0.00 0.00 0 +ATOM 176 H 1 1 -1.806 -5.703 4.858 0.00 0.00 0 +ATOM 177 H 1 1 -1.358 -7.072 5.024 0.00 0.00 0 +ATOM 178 O 1 1 1.189 -5.278 4.248 0.00 0.00 0 +ATOM 179 H 1 1 0.342 -5.722 4.581 0.00 0.00 0 +ATOM 180 H 1 1 1.166 -4.382 4.653 0.00 0.00 0 +ATOM 181 O 1 1 0.877 -2.764 1.221 0.00 0.00 0 +ATOM 182 H 1 1 0.770 -2.664 0.280 0.00 0.00 0 +ATOM 183 H 1 1 1.080 -3.745 1.394 0.00 0.00 0 +ATOM 184 O 1 1 -1.204 -1.390 2.075 0.00 0.00 0 +ATOM 185 H 1 1 -0.370 -1.858 1.723 0.00 0.00 0 +ATOM 186 H 1 1 -1.171 -0.604 1.508 0.00 0.00 0 +ATOM 187 O 1 1 1.068 -2.733 5.439 0.00 0.00 0 +ATOM 188 H 1 1 0.302 -2.182 5.201 0.00 0.00 0 +ATOM 189 H 1 1 1.726 -2.129 5.054 0.00 0.00 0 +ATOM 190 O 1 1 -1.107 -1.337 4.752 0.00 0.00 0 +ATOM 191 H 1 1 -1.065 -1.178 3.761 0.00 0.00 0 +ATOM 192 H 1 1 -1.228 -0.361 4.918 0.00 0.00 0 +ATOM 193 O 1 1 3.405 -6.934 1.338 0.00 0.00 0 +ATOM 194 H 1 1 4.223 -6.537 1.685 0.00 0.00 0 +ATOM 195 H 1 1 3.406 -7.908 1.614 0.00 0.00 0 +ATOM 196 O 1 1 5.630 -5.562 2.044 0.00 0.00 0 +ATOM 197 H 1 1 5.727 -5.299 2.969 0.00 0.00 0 +ATOM 198 H 1 1 5.485 -4.612 1.783 0.00 0.00 0 +ATOM 199 O 1 1 3.444 -6.400 5.127 0.00 0.00 0 +ATOM 200 H 1 1 2.646 -5.927 4.879 0.00 0.00 0 +ATOM 201 H 1 1 3.265 -7.348 4.896 0.00 0.00 0 +ATOM 202 O 1 1 5.919 -5.234 4.676 0.00 0.00 0 +ATOM 203 H 1 1 4.991 -5.585 4.836 0.00 0.00 0 +ATOM 204 H 1 1 5.771 -4.279 4.773 0.00 0.00 0 +ATOM 205 O 1 1 5.307 -3.036 1.464 0.00 0.00 0 +ATOM 206 H 1 1 6.006 -2.403 1.787 0.00 0.00 0 +ATOM 207 H 1 1 4.535 -2.467 1.522 0.00 0.00 0 +ATOM 208 O 1 1 3.015 -1.467 1.959 0.00 0.00 0 +ATOM 209 H 1 1 2.140 -1.982 1.801 0.00 0.00 0 +ATOM 210 H 1 1 2.941 -1.457 2.943 0.00 0.00 0 +ATOM 211 O 1 1 5.318 -2.561 4.950 0.00 0.00 0 +ATOM 212 H 1 1 5.369 -2.597 5.973 0.00 0.00 0 +ATOM 213 H 1 1 6.073 -1.969 4.815 0.00 0.00 0 +ATOM 214 O 1 1 3.028 -1.249 4.499 0.00 0.00 0 +ATOM 215 H 1 1 3.848 -1.833 4.612 0.00 0.00 0 +ATOM 216 H 1 1 3.284 -0.471 4.985 0.00 0.00 0 +ATOM 217 O 1 1 -5.659 1.104 1.389 0.00 0.00 0 +ATOM 218 H 1 1 -5.634 1.234 0.401 0.00 0.00 0 +ATOM 219 H 1 1 -6.439 1.616 1.629 0.00 0.00 0 +ATOM 220 O 1 1 -3.413 2.401 2.261 0.00 0.00 0 +ATOM 221 H 1 1 -4.166 1.896 1.971 0.00 0.00 0 +ATOM 222 H 1 1 -2.687 1.836 1.949 0.00 0.00 0 +ATOM 223 O 1 1 -5.742 1.356 5.279 0.00 0.00 0 +ATOM 224 H 1 1 -5.924 0.457 4.944 0.00 0.00 0 +ATOM 225 H 1 1 -6.491 1.820 4.900 0.00 0.00 0 +ATOM 226 O 1 1 -3.603 2.841 4.898 0.00 0.00 0 +ATOM 227 H 1 1 -3.687 2.865 3.959 0.00 0.00 0 +ATOM 228 H 1 1 -4.421 2.280 5.008 0.00 0.00 0 +ATOM 229 O 1 1 -3.555 5.207 1.658 0.00 0.00 0 +ATOM 230 H 1 1 -3.599 5.241 0.668 0.00 0.00 0 +ATOM 231 H 1 1 -3.415 4.264 1.837 0.00 0.00 0 +ATOM 232 O 1 1 -5.905 6.304 1.955 0.00 0.00 0 +ATOM 233 H 1 1 -5.026 5.831 1.946 0.00 0.00 0 +ATOM 234 H 1 1 -5.862 6.473 2.955 0.00 0.00 0 +ATOM 235 O 1 1 -3.355 5.390 5.461 0.00 0.00 0 +ATOM 236 H 1 1 -3.237 5.468 6.450 0.00 0.00 0 +ATOM 237 H 1 1 -3.430 4.419 5.313 0.00 0.00 0 +ATOM 238 O 1 1 -5.499 6.546 4.514 0.00 0.00 0 +ATOM 239 H 1 1 -5.348 7.439 4.729 0.00 0.00 0 +ATOM 240 H 1 1 -4.664 6.159 4.959 0.00 0.00 0 +ATOM 241 O 1 1 -1.327 1.140 1.247 0.00 0.00 0 +ATOM 242 H 1 1 -1.212 1.174 0.243 0.00 0.00 0 +ATOM 243 H 1 1 -0.493 1.431 1.457 0.00 0.00 0 +ATOM 244 O 1 1 1.032 2.289 1.862 0.00 0.00 0 +ATOM 245 H 1 1 0.910 2.333 2.884 0.00 0.00 0 +ATOM 246 H 1 1 1.990 1.935 1.799 0.00 0.00 0 +ATOM 247 O 1 1 -1.308 1.321 5.301 0.00 0.00 0 +ATOM 248 H 1 1 -2.101 1.835 5.054 0.00 0.00 0 +ATOM 249 H 1 1 -0.615 1.845 4.889 0.00 0.00 0 +ATOM 250 O 1 1 0.930 2.521 4.389 0.00 0.00 0 +ATOM 251 H 1 1 0.818 3.471 4.746 0.00 0.00 0 +ATOM 252 H 1 1 1.826 2.301 4.821 0.00 0.00 0 +ATOM 253 O 1 1 1.188 4.976 1.142 0.00 0.00 0 +ATOM 254 H 1 1 0.832 4.108 1.392 0.00 0.00 0 +ATOM 255 H 1 1 0.447 5.538 1.455 0.00 0.00 0 +ATOM 256 O 1 1 -0.968 6.767 1.975 0.00 0.00 0 +ATOM 257 H 1 1 -1.778 6.240 1.828 0.00 0.00 0 +ATOM 258 H 1 1 -0.976 6.816 2.987 0.00 0.00 0 +ATOM 259 O 1 1 0.740 5.050 5.124 0.00 0.00 0 +ATOM 260 H 1 1 1.025 5.164 6.071 0.00 0.00 0 +ATOM 261 H 1 1 1.521 5.448 4.760 0.00 0.00 0 +ATOM 262 O 1 1 -1.274 6.908 4.739 0.00 0.00 0 +ATOM 263 H 1 1 -1.945 6.250 5.010 0.00 0.00 0 +ATOM 264 H 1 1 -0.447 6.364 4.907 0.00 0.00 0 +ATOM 265 O 1 1 3.412 1.035 1.545 0.00 0.00 0 +ATOM 266 H 1 1 3.458 0.734 0.624 0.00 0.00 0 +ATOM 267 H 1 1 3.274 0.116 1.859 0.00 0.00 0 +ATOM 268 O 1 1 5.728 2.405 1.808 0.00 0.00 0 +ATOM 269 H 1 1 4.842 2.041 1.660 0.00 0.00 0 +ATOM 270 H 1 1 5.705 3.293 1.430 0.00 0.00 0 +ATOM 271 O 1 1 3.232 1.934 5.417 0.00 0.00 0 +ATOM 272 H 1 1 3.469 1.784 6.359 0.00 0.00 0 +ATOM 273 H 1 1 4.030 2.272 5.065 0.00 0.00 0 +ATOM 274 O 1 1 5.624 2.839 4.528 0.00 0.00 0 +ATOM 275 H 1 1 5.523 2.733 3.550 0.00 0.00 0 +ATOM 276 H 1 1 5.418 3.802 4.719 0.00 0.00 0 +ATOM 277 O 1 1 5.560 4.993 0.935 0.00 0.00 0 +ATOM 278 H 1 1 5.716 5.020 -0.050 0.00 0.00 0 +ATOM 279 H 1 1 6.333 5.586 1.235 0.00 0.00 0 +ATOM 280 O 1 1 3.471 6.222 2.099 0.00 0.00 0 +ATOM 281 H 1 1 2.740 5.836 1.680 0.00 0.00 0 +ATOM 282 H 1 1 4.238 5.741 1.727 0.00 0.00 0 +ATOM 283 O 1 1 5.407 5.465 5.164 0.00 0.00 0 +ATOM 284 H 1 1 5.419 5.537 6.150 0.00 0.00 0 +ATOM 285 H 1 1 6.320 5.766 4.995 0.00 0.00 0 +ATOM 286 O 1 1 3.056 6.768 4.579 0.00 0.00 0 +ATOM 287 H 1 1 3.183 6.562 3.561 0.00 0.00 0 +ATOM 288 H 1 1 3.824 6.327 4.822 0.00 0.00 0 +END +TITLE Step: 980 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.033 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.509 -6.741 -5.203 0.00 0.00 0 +ATOM 2 H 1 1 -4.707 -6.201 -4.893 0.00 0.00 0 +ATOM 3 H 1 1 -6.247 -6.052 -4.978 0.00 0.00 0 +ATOM 4 O 1 1 -3.559 -5.269 -4.560 0.00 0.00 0 +ATOM 5 H 1 1 -3.490 -5.208 -3.550 0.00 0.00 0 +ATOM 6 H 1 1 -3.739 -4.306 -4.792 0.00 0.00 0 +ATOM 7 O 1 1 -5.183 -6.541 -1.041 0.00 0.00 0 +ATOM 8 H 1 1 -6.075 -6.174 -1.375 0.00 0.00 0 +ATOM 9 H 1 1 -5.368 -6.552 -0.102 0.00 0.00 0 +ATOM 10 O 1 1 -3.048 -5.177 -2.012 0.00 0.00 0 +ATOM 11 H 1 1 -3.785 -5.630 -1.614 0.00 0.00 0 +ATOM 12 H 1 1 -3.274 -4.304 -1.648 0.00 0.00 0 +ATOM 13 O 1 1 -3.686 -2.469 -5.179 0.00 0.00 0 +ATOM 14 H 1 1 -2.867 -1.943 -4.956 0.00 0.00 0 +ATOM 15 H 1 1 -3.553 -2.558 -6.165 0.00 0.00 0 +ATOM 16 O 1 1 -5.802 -1.067 -4.463 0.00 0.00 0 +ATOM 17 H 1 1 -4.987 -1.621 -4.746 0.00 0.00 0 +ATOM 18 H 1 1 -5.775 -1.141 -3.460 0.00 0.00 0 +ATOM 19 O 1 1 -3.584 -2.462 -1.306 0.00 0.00 0 +ATOM 20 H 1 1 -2.714 -2.106 -1.561 0.00 0.00 0 +ATOM 21 H 1 1 -3.639 -2.442 -0.343 0.00 0.00 0 +ATOM 22 O 1 1 -5.840 -1.233 -1.943 0.00 0.00 0 +ATOM 23 H 1 1 -5.064 -1.787 -1.717 0.00 0.00 0 +ATOM 24 H 1 1 -6.486 -1.991 -1.701 0.00 0.00 0 +ATOM 25 O 1 1 -1.159 -6.435 -5.113 0.00 0.00 0 +ATOM 26 H 1 1 -2.005 -5.981 -5.003 0.00 0.00 0 +ATOM 27 H 1 1 -1.070 -6.351 -6.101 0.00 0.00 0 +ATOM 28 O 1 1 1.371 -5.234 -4.679 0.00 0.00 0 +ATOM 29 H 1 1 0.542 -5.577 -4.899 0.00 0.00 0 +ATOM 30 H 1 1 1.274 -5.306 -3.633 0.00 0.00 0 +ATOM 31 O 1 1 -0.768 -6.441 -1.781 0.00 0.00 0 +ATOM 32 H 1 1 -1.586 -5.978 -2.076 0.00 0.00 0 +ATOM 33 H 1 1 -0.912 -6.311 -0.842 0.00 0.00 0 +ATOM 34 O 1 1 1.433 -5.234 -2.121 0.00 0.00 0 +ATOM 35 H 1 1 0.599 -5.789 -1.947 0.00 0.00 0 +ATOM 36 H 1 1 2.158 -5.799 -1.735 0.00 0.00 0 +ATOM 37 O 1 1 0.922 -2.567 -4.986 0.00 0.00 0 +ATOM 38 H 1 1 1.098 -3.529 -4.796 0.00 0.00 0 +ATOM 39 H 1 1 0.925 -2.671 -5.950 0.00 0.00 0 +ATOM 40 O 1 1 -1.349 -1.428 -4.526 0.00 0.00 0 +ATOM 41 H 1 1 -0.509 -1.845 -4.781 0.00 0.00 0 +ATOM 42 H 1 1 -1.233 -1.514 -3.521 0.00 0.00 0 +ATOM 43 O 1 1 1.195 -2.643 -1.330 0.00 0.00 0 +ATOM 44 H 1 1 1.308 -3.520 -1.661 0.00 0.00 0 +ATOM 45 H 1 1 2.038 -2.195 -1.571 0.00 0.00 0 +ATOM 46 O 1 1 -1.185 -1.440 -1.924 0.00 0.00 0 +ATOM 47 H 1 1 -0.361 -1.754 -1.468 0.00 0.00 0 +ATOM 48 H 1 1 -1.236 -0.480 -1.594 0.00 0.00 0 +ATOM 49 O 1 1 3.842 -6.041 -5.352 0.00 0.00 0 +ATOM 50 H 1 1 3.006 -5.693 -5.066 0.00 0.00 0 +ATOM 51 H 1 1 3.606 -6.200 -6.253 0.00 0.00 0 +ATOM 52 O 1 1 6.043 -5.038 -4.560 0.00 0.00 0 +ATOM 53 H 1 1 5.234 -5.494 -4.848 0.00 0.00 0 +ATOM 54 H 1 1 5.737 -4.142 -4.666 0.00 0.00 0 +ATOM 55 O 1 1 3.595 -6.719 -1.299 0.00 0.00 0 +ATOM 56 H 1 1 3.684 -7.706 -1.389 0.00 0.00 0 +ATOM 57 H 1 1 3.567 -6.681 -0.277 0.00 0.00 0 +ATOM 58 O 1 1 6.027 -5.505 -2.000 0.00 0.00 0 +ATOM 59 H 1 1 6.104 -5.482 -3.030 0.00 0.00 0 +ATOM 60 H 1 1 5.113 -5.817 -1.894 0.00 0.00 0 +ATOM 61 O 1 1 5.592 -2.448 -5.458 0.00 0.00 0 +ATOM 62 H 1 1 6.300 -1.857 -5.072 0.00 0.00 0 +ATOM 63 H 1 1 4.840 -2.060 -5.023 0.00 0.00 0 +ATOM 64 O 1 1 3.280 -1.272 -4.649 0.00 0.00 0 +ATOM 65 H 1 1 2.508 -1.881 -4.771 0.00 0.00 0 +ATOM 66 H 1 1 3.341 -1.352 -3.576 0.00 0.00 0 +ATOM 67 O 1 1 6.049 -3.084 -1.154 0.00 0.00 0 +ATOM 68 H 1 1 5.933 -3.998 -1.445 0.00 0.00 0 +ATOM 69 H 1 1 5.857 -3.185 -0.205 0.00 0.00 0 +ATOM 70 O 1 1 3.481 -1.411 -2.029 0.00 0.00 0 +ATOM 71 H 1 1 4.278 -1.788 -1.485 0.00 0.00 0 +ATOM 72 H 1 1 3.508 -0.484 -1.615 0.00 0.00 0 +ATOM 73 O 1 1 -5.726 1.530 -5.164 0.00 0.00 0 +ATOM 74 H 1 1 -5.710 0.550 -5.065 0.00 0.00 0 +ATOM 75 H 1 1 -5.740 1.562 -6.171 0.00 0.00 0 +ATOM 76 O 1 1 -3.534 2.854 -4.382 0.00 0.00 0 +ATOM 77 H 1 1 -4.385 2.438 -4.668 0.00 0.00 0 +ATOM 78 H 1 1 -2.940 2.261 -4.836 0.00 0.00 0 +ATOM 79 O 1 1 -5.537 1.324 -1.164 0.00 0.00 0 +ATOM 80 H 1 1 -5.547 0.424 -1.512 0.00 0.00 0 +ATOM 81 H 1 1 -6.370 1.558 -1.566 0.00 0.00 0 +ATOM 82 O 1 1 -3.241 2.799 -1.733 0.00 0.00 0 +ATOM 83 H 1 1 -3.428 2.837 -2.756 0.00 0.00 0 +ATOM 84 H 1 1 -4.120 2.373 -1.586 0.00 0.00 0 +ATOM 85 O 1 1 -3.112 5.416 -4.988 0.00 0.00 0 +ATOM 86 H 1 1 -3.223 4.432 -4.794 0.00 0.00 0 +ATOM 87 H 1 1 -4.008 5.794 -4.687 0.00 0.00 0 +ATOM 88 O 1 1 -5.384 6.462 -4.387 0.00 0.00 0 +ATOM 89 H 1 1 -5.525 7.402 -4.756 0.00 0.00 0 +ATOM 90 H 1 1 -5.448 6.532 -3.387 0.00 0.00 0 +ATOM 91 O 1 1 -3.149 5.461 -0.910 0.00 0.00 0 +ATOM 92 H 1 1 -2.998 4.516 -1.210 0.00 0.00 0 +ATOM 93 H 1 1 -2.300 5.940 -1.224 0.00 0.00 0 +ATOM 94 O 1 1 -5.536 6.581 -1.830 0.00 0.00 0 +ATOM 95 H 1 1 -5.540 7.471 -1.405 0.00 0.00 0 +ATOM 96 H 1 1 -4.647 6.258 -1.533 0.00 0.00 0 +ATOM 97 O 1 1 -1.515 1.261 -5.114 0.00 0.00 0 +ATOM 98 H 1 1 -1.409 0.338 -4.861 0.00 0.00 0 +ATOM 99 H 1 1 -1.365 1.232 -6.090 0.00 0.00 0 +ATOM 100 O 1 1 1.136 2.606 -4.766 0.00 0.00 0 +ATOM 101 H 1 1 0.246 2.289 -5.007 0.00 0.00 0 +ATOM 102 H 1 1 1.002 3.566 -5.021 0.00 0.00 0 +ATOM 103 O 1 1 -1.111 1.207 -1.288 0.00 0.00 0 +ATOM 104 H 1 1 -1.791 1.916 -1.486 0.00 0.00 0 +ATOM 105 H 1 1 -0.394 1.684 -1.692 0.00 0.00 0 +ATOM 106 O 1 1 1.397 2.418 -2.122 0.00 0.00 0 +ATOM 107 H 1 1 1.478 2.525 -3.049 0.00 0.00 0 +ATOM 108 H 1 1 1.348 3.366 -1.880 0.00 0.00 0 +ATOM 109 O 1 1 1.150 5.232 -5.399 0.00 0.00 0 +ATOM 110 H 1 1 0.316 5.743 -5.095 0.00 0.00 0 +ATOM 111 H 1 1 1.854 5.811 -5.005 0.00 0.00 0 +ATOM 112 O 1 1 -0.819 6.536 -4.604 0.00 0.00 0 +ATOM 113 H 1 1 -1.049 7.575 -4.667 0.00 0.00 0 +ATOM 114 H 1 1 -1.743 6.166 -4.784 0.00 0.00 0 +ATOM 115 O 1 1 1.437 5.053 -1.506 0.00 0.00 0 +ATOM 116 H 1 1 0.522 5.455 -1.623 0.00 0.00 0 +ATOM 117 H 1 1 1.528 5.030 -0.521 0.00 0.00 0 +ATOM 118 O 1 1 -0.691 6.606 -1.908 0.00 0.00 0 +ATOM 119 H 1 1 -0.686 7.571 -1.775 0.00 0.00 0 +ATOM 120 H 1 1 -0.691 6.604 -2.868 0.00 0.00 0 +ATOM 121 O 1 1 3.480 1.336 -5.215 0.00 0.00 0 +ATOM 122 H 1 1 3.333 0.382 -5.086 0.00 0.00 0 +ATOM 123 H 1 1 2.739 1.714 -4.714 0.00 0.00 0 +ATOM 124 O 1 1 5.563 2.884 -4.701 0.00 0.00 0 +ATOM 125 H 1 1 6.315 2.334 -4.963 0.00 0.00 0 +ATOM 126 H 1 1 4.858 2.246 -4.935 0.00 0.00 0 +ATOM 127 O 1 1 3.599 1.079 -1.236 0.00 0.00 0 +ATOM 128 H 1 1 2.845 1.691 -1.510 0.00 0.00 0 +ATOM 129 H 1 1 4.410 1.627 -1.552 0.00 0.00 0 +ATOM 130 O 1 1 5.588 2.443 -2.118 0.00 0.00 0 +ATOM 131 H 1 1 5.447 2.551 -3.054 0.00 0.00 0 +ATOM 132 H 1 1 5.588 3.376 -1.828 0.00 0.00 0 +ATOM 133 O 1 1 5.760 5.578 -5.246 0.00 0.00 0 +ATOM 134 H 1 1 6.673 5.790 -5.029 0.00 0.00 0 +ATOM 135 H 1 1 5.632 4.586 -5.081 0.00 0.00 0 +ATOM 136 O 1 1 3.486 6.778 -4.537 0.00 0.00 0 +ATOM 137 H 1 1 3.705 7.724 -4.742 0.00 0.00 0 +ATOM 138 H 1 1 4.419 6.377 -4.770 0.00 0.00 0 +ATOM 139 O 1 1 5.761 4.995 -1.726 0.00 0.00 0 +ATOM 140 H 1 1 6.389 5.502 -2.257 0.00 0.00 0 +ATOM 141 H 1 1 4.988 5.656 -1.733 0.00 0.00 0 +ATOM 142 O 1 1 3.631 6.395 -1.815 0.00 0.00 0 +ATOM 143 H 1 1 2.803 5.903 -1.567 0.00 0.00 0 +ATOM 144 H 1 1 3.419 6.389 -2.781 0.00 0.00 0 +ATOM 145 O 1 1 -5.652 -6.693 1.473 0.00 0.00 0 +ATOM 146 H 1 1 -6.546 -6.303 1.665 0.00 0.00 0 +ATOM 147 H 1 1 -5.839 -7.667 1.540 0.00 0.00 0 +ATOM 148 O 1 1 -3.488 -5.124 1.633 0.00 0.00 0 +ATOM 149 H 1 1 -4.292 -5.702 1.489 0.00 0.00 0 +ATOM 150 H 1 1 -2.749 -5.635 1.280 0.00 0.00 0 +ATOM 151 O 1 1 -5.313 -6.375 5.112 0.00 0.00 0 +ATOM 152 H 1 1 -5.517 -6.559 6.062 0.00 0.00 0 +ATOM 153 H 1 1 -6.202 -6.028 4.901 0.00 0.00 0 +ATOM 154 O 1 1 -3.244 -5.037 4.277 0.00 0.00 0 +ATOM 155 H 1 1 -3.398 -5.121 3.325 0.00 0.00 0 +ATOM 156 H 1 1 -4.037 -5.497 4.651 0.00 0.00 0 +ATOM 157 O 1 1 -3.701 -2.423 1.291 0.00 0.00 0 +ATOM 158 H 1 1 -3.688 -3.401 1.516 0.00 0.00 0 +ATOM 159 H 1 1 -2.818 -2.080 1.709 0.00 0.00 0 +ATOM 160 O 1 1 -6.138 -1.539 2.160 0.00 0.00 0 +ATOM 161 H 1 1 -5.309 -1.959 1.850 0.00 0.00 0 +ATOM 162 H 1 1 -5.956 -0.711 1.721 0.00 0.00 0 +ATOM 163 O 1 1 -3.642 -2.538 5.159 0.00 0.00 0 +ATOM 164 H 1 1 -3.621 -3.514 4.906 0.00 0.00 0 +ATOM 165 H 1 1 -2.788 -2.305 4.837 0.00 0.00 0 +ATOM 166 O 1 1 -5.942 -1.196 4.612 0.00 0.00 0 +ATOM 167 H 1 1 -6.072 -1.250 3.635 0.00 0.00 0 +ATOM 168 H 1 1 -5.035 -1.610 4.651 0.00 0.00 0 +ATOM 169 O 1 1 -0.936 -6.362 0.744 0.00 0.00 0 +ATOM 170 H 1 1 -0.127 -5.907 1.136 0.00 0.00 0 +ATOM 171 H 1 1 -0.847 -7.223 1.242 0.00 0.00 0 +ATOM 172 O 1 1 1.240 -5.348 1.663 0.00 0.00 0 +ATOM 173 H 1 1 1.184 -5.347 2.653 0.00 0.00 0 +ATOM 174 H 1 1 2.065 -5.977 1.582 0.00 0.00 0 +ATOM 175 O 1 1 -1.009 -6.165 5.279 0.00 0.00 0 +ATOM 176 H 1 1 -1.765 -5.687 4.887 0.00 0.00 0 +ATOM 177 H 1 1 -1.286 -7.039 5.095 0.00 0.00 0 +ATOM 178 O 1 1 1.201 -5.267 4.254 0.00 0.00 0 +ATOM 179 H 1 1 0.342 -5.716 4.660 0.00 0.00 0 +ATOM 180 H 1 1 1.132 -4.364 4.661 0.00 0.00 0 +ATOM 181 O 1 1 0.879 -2.771 1.228 0.00 0.00 0 +ATOM 182 H 1 1 0.764 -2.668 0.249 0.00 0.00 0 +ATOM 183 H 1 1 1.059 -3.764 1.355 0.00 0.00 0 +ATOM 184 O 1 1 -1.192 -1.388 2.071 0.00 0.00 0 +ATOM 185 H 1 1 -0.406 -1.883 1.710 0.00 0.00 0 +ATOM 186 H 1 1 -1.175 -0.600 1.504 0.00 0.00 0 +ATOM 187 O 1 1 1.061 -2.739 5.432 0.00 0.00 0 +ATOM 188 H 1 1 0.301 -2.193 5.192 0.00 0.00 0 +ATOM 189 H 1 1 1.729 -2.107 5.102 0.00 0.00 0 +ATOM 190 O 1 1 -1.099 -1.338 4.756 0.00 0.00 0 +ATOM 191 H 1 1 -1.110 -1.115 3.793 0.00 0.00 0 +ATOM 192 H 1 1 -1.231 -0.386 4.957 0.00 0.00 0 +ATOM 193 O 1 1 3.402 -6.928 1.341 0.00 0.00 0 +ATOM 194 H 1 1 4.272 -6.507 1.724 0.00 0.00 0 +ATOM 195 H 1 1 3.452 -7.897 1.616 0.00 0.00 0 +ATOM 196 O 1 1 5.630 -5.553 2.041 0.00 0.00 0 +ATOM 197 H 1 1 5.797 -5.360 2.967 0.00 0.00 0 +ATOM 198 H 1 1 5.530 -4.621 1.759 0.00 0.00 0 +ATOM 199 O 1 1 3.455 -6.400 5.137 0.00 0.00 0 +ATOM 200 H 1 1 2.606 -5.878 4.910 0.00 0.00 0 +ATOM 201 H 1 1 3.280 -7.359 4.939 0.00 0.00 0 +ATOM 202 O 1 1 5.919 -5.225 4.666 0.00 0.00 0 +ATOM 203 H 1 1 4.960 -5.553 4.859 0.00 0.00 0 +ATOM 204 H 1 1 5.790 -4.276 4.790 0.00 0.00 0 +ATOM 205 O 1 1 5.326 -3.044 1.461 0.00 0.00 0 +ATOM 206 H 1 1 5.985 -2.383 1.851 0.00 0.00 0 +ATOM 207 H 1 1 4.504 -2.431 1.585 0.00 0.00 0 +ATOM 208 O 1 1 3.009 -1.475 1.956 0.00 0.00 0 +ATOM 209 H 1 1 2.139 -1.898 1.764 0.00 0.00 0 +ATOM 210 H 1 1 3.012 -1.472 2.989 0.00 0.00 0 +ATOM 211 O 1 1 5.323 -2.561 4.956 0.00 0.00 0 +ATOM 212 H 1 1 5.394 -2.591 5.955 0.00 0.00 0 +ATOM 213 H 1 1 6.112 -2.022 4.815 0.00 0.00 0 +ATOM 214 O 1 1 3.034 -1.264 4.500 0.00 0.00 0 +ATOM 215 H 1 1 3.859 -1.796 4.583 0.00 0.00 0 +ATOM 216 H 1 1 3.307 -0.481 5.010 0.00 0.00 0 +ATOM 217 O 1 1 -5.657 1.094 1.386 0.00 0.00 0 +ATOM 218 H 1 1 -5.638 1.224 0.355 0.00 0.00 0 +ATOM 219 H 1 1 -6.498 1.638 1.662 0.00 0.00 0 +ATOM 220 O 1 1 -3.421 2.406 2.274 0.00 0.00 0 +ATOM 221 H 1 1 -4.157 1.888 1.938 0.00 0.00 0 +ATOM 222 H 1 1 -2.654 1.890 1.915 0.00 0.00 0 +ATOM 223 O 1 1 -5.750 1.379 5.282 0.00 0.00 0 +ATOM 224 H 1 1 -5.871 0.435 4.925 0.00 0.00 0 +ATOM 225 H 1 1 -6.536 1.834 4.955 0.00 0.00 0 +ATOM 226 O 1 1 -3.600 2.819 4.904 0.00 0.00 0 +ATOM 227 H 1 1 -3.656 2.900 3.930 0.00 0.00 0 +ATOM 228 H 1 1 -4.382 2.325 4.995 0.00 0.00 0 +ATOM 229 O 1 1 -3.574 5.208 1.650 0.00 0.00 0 +ATOM 230 H 1 1 -3.585 5.279 0.670 0.00 0.00 0 +ATOM 231 H 1 1 -3.413 4.244 1.892 0.00 0.00 0 +ATOM 232 O 1 1 -5.900 6.319 1.948 0.00 0.00 0 +ATOM 233 H 1 1 -5.014 5.827 1.876 0.00 0.00 0 +ATOM 234 H 1 1 -5.854 6.545 2.951 0.00 0.00 0 +ATOM 235 O 1 1 -3.360 5.400 5.446 0.00 0.00 0 +ATOM 236 H 1 1 -3.264 5.475 6.490 0.00 0.00 0 +ATOM 237 H 1 1 -3.416 4.397 5.295 0.00 0.00 0 +ATOM 238 O 1 1 -5.504 6.535 4.507 0.00 0.00 0 +ATOM 239 H 1 1 -5.335 7.454 4.695 0.00 0.00 0 +ATOM 240 H 1 1 -4.702 6.146 4.924 0.00 0.00 0 +ATOM 241 O 1 1 -1.319 1.152 1.254 0.00 0.00 0 +ATOM 242 H 1 1 -1.243 1.158 0.263 0.00 0.00 0 +ATOM 243 H 1 1 -0.399 1.471 1.485 0.00 0.00 0 +ATOM 244 O 1 1 1.031 2.291 1.859 0.00 0.00 0 +ATOM 245 H 1 1 0.956 2.332 2.854 0.00 0.00 0 +ATOM 246 H 1 1 1.976 1.924 1.793 0.00 0.00 0 +ATOM 247 O 1 1 -1.327 1.322 5.301 0.00 0.00 0 +ATOM 248 H 1 1 -2.113 1.808 4.962 0.00 0.00 0 +ATOM 249 H 1 1 -0.619 1.812 4.886 0.00 0.00 0 +ATOM 250 O 1 1 0.927 2.538 4.390 0.00 0.00 0 +ATOM 251 H 1 1 0.826 3.498 4.709 0.00 0.00 0 +ATOM 252 H 1 1 1.811 2.279 4.868 0.00 0.00 0 +ATOM 253 O 1 1 1.188 4.974 1.145 0.00 0.00 0 +ATOM 254 H 1 1 0.823 4.118 1.404 0.00 0.00 0 +ATOM 255 H 1 1 0.463 5.575 1.419 0.00 0.00 0 +ATOM 256 O 1 1 -0.958 6.776 1.971 0.00 0.00 0 +ATOM 257 H 1 1 -1.770 6.230 1.825 0.00 0.00 0 +ATOM 258 H 1 1 -1.019 6.869 2.931 0.00 0.00 0 +ATOM 259 O 1 1 0.710 5.049 5.119 0.00 0.00 0 +ATOM 260 H 1 1 1.016 5.132 6.073 0.00 0.00 0 +ATOM 261 H 1 1 1.530 5.464 4.780 0.00 0.00 0 +ATOM 262 O 1 1 -1.279 6.907 4.736 0.00 0.00 0 +ATOM 263 H 1 1 -1.947 6.202 5.024 0.00 0.00 0 +ATOM 264 H 1 1 -0.438 6.353 4.959 0.00 0.00 0 +ATOM 265 O 1 1 3.399 1.031 1.549 0.00 0.00 0 +ATOM 266 H 1 1 3.387 0.718 0.606 0.00 0.00 0 +ATOM 267 H 1 1 3.236 0.141 1.842 0.00 0.00 0 +ATOM 268 O 1 1 5.721 2.398 1.819 0.00 0.00 0 +ATOM 269 H 1 1 4.849 1.998 1.652 0.00 0.00 0 +ATOM 270 H 1 1 5.690 3.264 1.407 0.00 0.00 0 +ATOM 271 O 1 1 3.240 1.937 5.413 0.00 0.00 0 +ATOM 272 H 1 1 3.462 1.710 6.372 0.00 0.00 0 +ATOM 273 H 1 1 4.105 2.260 5.070 0.00 0.00 0 +ATOM 274 O 1 1 5.622 2.847 4.514 0.00 0.00 0 +ATOM 275 H 1 1 5.497 2.780 3.578 0.00 0.00 0 +ATOM 276 H 1 1 5.398 3.804 4.687 0.00 0.00 0 +ATOM 277 O 1 1 5.545 5.008 0.928 0.00 0.00 0 +ATOM 278 H 1 1 5.739 4.982 0.016 0.00 0.00 0 +ATOM 279 H 1 1 6.271 5.568 1.207 0.00 0.00 0 +ATOM 280 O 1 1 3.466 6.231 2.105 0.00 0.00 0 +ATOM 281 H 1 1 2.738 5.724 1.640 0.00 0.00 0 +ATOM 282 H 1 1 4.246 5.737 1.747 0.00 0.00 0 +ATOM 283 O 1 1 5.407 5.452 5.160 0.00 0.00 0 +ATOM 284 H 1 1 5.405 5.529 6.148 0.00 0.00 0 +ATOM 285 H 1 1 6.296 5.806 4.977 0.00 0.00 0 +ATOM 286 O 1 1 3.046 6.752 4.574 0.00 0.00 0 +ATOM 287 H 1 1 3.089 6.546 3.559 0.00 0.00 0 +ATOM 288 H 1 1 3.897 6.299 4.761 0.00 0.00 0 +END +TITLE Step: 990 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.032 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.514 -6.732 -5.191 0.00 0.00 0 +ATOM 2 H 1 1 -4.719 -6.198 -4.905 0.00 0.00 0 +ATOM 3 H 1 1 -6.239 -6.055 -4.909 0.00 0.00 0 +ATOM 4 O 1 1 -3.549 -5.275 -4.558 0.00 0.00 0 +ATOM 5 H 1 1 -3.495 -5.249 -3.596 0.00 0.00 0 +ATOM 6 H 1 1 -3.723 -4.318 -4.735 0.00 0.00 0 +ATOM 7 O 1 1 -5.173 -6.546 -1.041 0.00 0.00 0 +ATOM 8 H 1 1 -6.050 -6.200 -1.366 0.00 0.00 0 +ATOM 9 H 1 1 -5.365 -6.517 -0.075 0.00 0.00 0 +ATOM 10 O 1 1 -3.057 -5.181 -2.019 0.00 0.00 0 +ATOM 11 H 1 1 -3.780 -5.633 -1.624 0.00 0.00 0 +ATOM 12 H 1 1 -3.179 -4.306 -1.675 0.00 0.00 0 +ATOM 13 O 1 1 -3.690 -2.479 -5.181 0.00 0.00 0 +ATOM 14 H 1 1 -2.857 -1.951 -4.915 0.00 0.00 0 +ATOM 15 H 1 1 -3.566 -2.557 -6.170 0.00 0.00 0 +ATOM 16 O 1 1 -5.800 -1.072 -4.465 0.00 0.00 0 +ATOM 17 H 1 1 -4.982 -1.590 -4.673 0.00 0.00 0 +ATOM 18 H 1 1 -5.720 -1.152 -3.482 0.00 0.00 0 +ATOM 19 O 1 1 -3.586 -2.474 -1.292 0.00 0.00 0 +ATOM 20 H 1 1 -2.739 -2.079 -1.599 0.00 0.00 0 +ATOM 21 H 1 1 -3.596 -2.477 -0.294 0.00 0.00 0 +ATOM 22 O 1 1 -5.838 -1.242 -1.937 0.00 0.00 0 +ATOM 23 H 1 1 -5.033 -1.789 -1.695 0.00 0.00 0 +ATOM 24 H 1 1 -6.513 -1.955 -1.653 0.00 0.00 0 +ATOM 25 O 1 1 -1.161 -6.429 -5.124 0.00 0.00 0 +ATOM 26 H 1 1 -2.016 -5.965 -4.958 0.00 0.00 0 +ATOM 27 H 1 1 -1.058 -6.307 -6.095 0.00 0.00 0 +ATOM 28 O 1 1 1.380 -5.244 -4.678 0.00 0.00 0 +ATOM 29 H 1 1 0.487 -5.592 -4.971 0.00 0.00 0 +ATOM 30 H 1 1 1.316 -5.269 -3.622 0.00 0.00 0 +ATOM 31 O 1 1 -0.769 -6.438 -1.796 0.00 0.00 0 +ATOM 32 H 1 1 -1.561 -5.971 -2.074 0.00 0.00 0 +ATOM 33 H 1 1 -0.903 -6.327 -0.806 0.00 0.00 0 +ATOM 34 O 1 1 1.443 -5.223 -2.122 0.00 0.00 0 +ATOM 35 H 1 1 0.583 -5.770 -1.954 0.00 0.00 0 +ATOM 36 H 1 1 2.181 -5.775 -1.739 0.00 0.00 0 +ATOM 37 O 1 1 0.913 -2.564 -5.000 0.00 0.00 0 +ATOM 38 H 1 1 1.106 -3.500 -4.862 0.00 0.00 0 +ATOM 39 H 1 1 0.906 -2.682 -5.994 0.00 0.00 0 +ATOM 40 O 1 1 -1.340 -1.425 -4.541 0.00 0.00 0 +ATOM 41 H 1 1 -0.449 -1.865 -4.792 0.00 0.00 0 +ATOM 42 H 1 1 -1.257 -1.543 -3.481 0.00 0.00 0 +ATOM 43 O 1 1 1.178 -2.634 -1.338 0.00 0.00 0 +ATOM 44 H 1 1 1.246 -3.537 -1.689 0.00 0.00 0 +ATOM 45 H 1 1 2.061 -2.221 -1.603 0.00 0.00 0 +ATOM 46 O 1 1 -1.189 -1.436 -1.914 0.00 0.00 0 +ATOM 47 H 1 1 -0.340 -1.711 -1.548 0.00 0.00 0 +ATOM 48 H 1 1 -1.258 -0.446 -1.626 0.00 0.00 0 +ATOM 49 O 1 1 3.848 -6.038 -5.343 0.00 0.00 0 +ATOM 50 H 1 1 2.937 -5.758 -5.050 0.00 0.00 0 +ATOM 51 H 1 1 3.613 -6.230 -6.291 0.00 0.00 0 +ATOM 52 O 1 1 6.054 -5.026 -4.558 0.00 0.00 0 +ATOM 53 H 1 1 5.254 -5.465 -4.880 0.00 0.00 0 +ATOM 54 H 1 1 5.718 -4.112 -4.640 0.00 0.00 0 +ATOM 55 O 1 1 3.608 -6.703 -1.300 0.00 0.00 0 +ATOM 56 H 1 1 3.649 -7.641 -1.415 0.00 0.00 0 +ATOM 57 H 1 1 3.608 -6.714 -0.297 0.00 0.00 0 +ATOM 58 O 1 1 6.021 -5.517 -1.994 0.00 0.00 0 +ATOM 59 H 1 1 6.096 -5.514 -2.989 0.00 0.00 0 +ATOM 60 H 1 1 5.136 -5.850 -1.896 0.00 0.00 0 +ATOM 61 O 1 1 5.582 -2.464 -5.443 0.00 0.00 0 +ATOM 62 H 1 1 6.266 -1.846 -5.098 0.00 0.00 0 +ATOM 63 H 1 1 4.838 -1.993 -5.006 0.00 0.00 0 +ATOM 64 O 1 1 3.278 -1.290 -4.651 0.00 0.00 0 +ATOM 65 H 1 1 2.511 -1.854 -4.801 0.00 0.00 0 +ATOM 66 H 1 1 3.354 -1.310 -3.678 0.00 0.00 0 +ATOM 67 O 1 1 6.034 -3.083 -1.148 0.00 0.00 0 +ATOM 68 H 1 1 6.041 -4.057 -1.434 0.00 0.00 0 +ATOM 69 H 1 1 5.901 -3.207 -0.249 0.00 0.00 0 +ATOM 70 O 1 1 3.485 -1.422 -2.021 0.00 0.00 0 +ATOM 71 H 1 1 4.266 -1.725 -1.538 0.00 0.00 0 +ATOM 72 H 1 1 3.510 -0.487 -1.671 0.00 0.00 0 +ATOM 73 O 1 1 -5.712 1.527 -5.156 0.00 0.00 0 +ATOM 74 H 1 1 -5.712 0.574 -5.004 0.00 0.00 0 +ATOM 75 H 1 1 -5.709 1.566 -6.220 0.00 0.00 0 +ATOM 76 O 1 1 -3.550 2.845 -4.390 0.00 0.00 0 +ATOM 77 H 1 1 -4.367 2.445 -4.705 0.00 0.00 0 +ATOM 78 H 1 1 -2.905 2.202 -4.795 0.00 0.00 0 +ATOM 79 O 1 1 -5.513 1.319 -1.168 0.00 0.00 0 +ATOM 80 H 1 1 -5.560 0.395 -1.530 0.00 0.00 0 +ATOM 81 H 1 1 -6.408 1.505 -1.539 0.00 0.00 0 +ATOM 82 O 1 1 -3.248 2.793 -1.726 0.00 0.00 0 +ATOM 83 H 1 1 -3.409 2.857 -2.733 0.00 0.00 0 +ATOM 84 H 1 1 -4.097 2.321 -1.583 0.00 0.00 0 +ATOM 85 O 1 1 -3.117 5.412 -4.993 0.00 0.00 0 +ATOM 86 H 1 1 -3.206 4.434 -4.820 0.00 0.00 0 +ATOM 87 H 1 1 -4.006 5.749 -4.653 0.00 0.00 0 +ATOM 88 O 1 1 -5.396 6.467 -4.379 0.00 0.00 0 +ATOM 89 H 1 1 -5.497 7.407 -4.711 0.00 0.00 0 +ATOM 90 H 1 1 -5.375 6.512 -3.419 0.00 0.00 0 +ATOM 91 O 1 1 -3.148 5.460 -0.916 0.00 0.00 0 +ATOM 92 H 1 1 -2.971 4.513 -1.198 0.00 0.00 0 +ATOM 93 H 1 1 -2.336 5.897 -1.203 0.00 0.00 0 +ATOM 94 O 1 1 -5.536 6.573 -1.827 0.00 0.00 0 +ATOM 95 H 1 1 -5.518 7.456 -1.407 0.00 0.00 0 +ATOM 96 H 1 1 -4.644 6.278 -1.519 0.00 0.00 0 +ATOM 97 O 1 1 -1.517 1.264 -5.103 0.00 0.00 0 +ATOM 98 H 1 1 -1.408 0.328 -4.818 0.00 0.00 0 +ATOM 99 H 1 1 -1.296 1.189 -6.054 0.00 0.00 0 +ATOM 100 O 1 1 1.140 2.606 -4.782 0.00 0.00 0 +ATOM 101 H 1 1 0.222 2.282 -5.001 0.00 0.00 0 +ATOM 102 H 1 1 1.049 3.580 -5.010 0.00 0.00 0 +ATOM 103 O 1 1 -1.104 1.207 -1.294 0.00 0.00 0 +ATOM 104 H 1 1 -1.805 1.891 -1.488 0.00 0.00 0 +ATOM 105 H 1 1 -0.370 1.687 -1.736 0.00 0.00 0 +ATOM 106 O 1 1 1.399 2.437 -2.100 0.00 0.00 0 +ATOM 107 H 1 1 1.461 2.495 -3.048 0.00 0.00 0 +ATOM 108 H 1 1 1.418 3.366 -1.873 0.00 0.00 0 +ATOM 109 O 1 1 1.156 5.235 -5.402 0.00 0.00 0 +ATOM 110 H 1 1 0.363 5.741 -5.053 0.00 0.00 0 +ATOM 111 H 1 1 1.841 5.761 -5.052 0.00 0.00 0 +ATOM 112 O 1 1 -0.804 6.541 -4.613 0.00 0.00 0 +ATOM 113 H 1 1 -1.046 7.546 -4.612 0.00 0.00 0 +ATOM 114 H 1 1 -1.766 6.192 -4.772 0.00 0.00 0 +ATOM 115 O 1 1 1.432 5.062 -1.509 0.00 0.00 0 +ATOM 116 H 1 1 0.505 5.424 -1.587 0.00 0.00 0 +ATOM 117 H 1 1 1.537 5.068 -0.528 0.00 0.00 0 +ATOM 118 O 1 1 -0.708 6.613 -1.903 0.00 0.00 0 +ATOM 119 H 1 1 -0.713 7.587 -1.780 0.00 0.00 0 +ATOM 120 H 1 1 -0.747 6.573 -2.871 0.00 0.00 0 +ATOM 121 O 1 1 3.475 1.332 -5.207 0.00 0.00 0 +ATOM 122 H 1 1 3.314 0.328 -5.090 0.00 0.00 0 +ATOM 123 H 1 1 2.746 1.712 -4.729 0.00 0.00 0 +ATOM 124 O 1 1 5.560 2.881 -4.695 0.00 0.00 0 +ATOM 125 H 1 1 6.283 2.322 -4.971 0.00 0.00 0 +ATOM 126 H 1 1 4.832 2.278 -4.949 0.00 0.00 0 +ATOM 127 O 1 1 3.613 1.090 -1.250 0.00 0.00 0 +ATOM 128 H 1 1 2.881 1.685 -1.464 0.00 0.00 0 +ATOM 129 H 1 1 4.407 1.639 -1.569 0.00 0.00 0 +ATOM 130 O 1 1 5.591 2.442 -2.128 0.00 0.00 0 +ATOM 131 H 1 1 5.515 2.533 -3.068 0.00 0.00 0 +ATOM 132 H 1 1 5.599 3.364 -1.815 0.00 0.00 0 +ATOM 133 O 1 1 5.768 5.586 -5.237 0.00 0.00 0 +ATOM 134 H 1 1 6.713 5.822 -5.017 0.00 0.00 0 +ATOM 135 H 1 1 5.622 4.549 -5.092 0.00 0.00 0 +ATOM 136 O 1 1 3.486 6.777 -4.547 0.00 0.00 0 +ATOM 137 H 1 1 3.709 7.688 -4.736 0.00 0.00 0 +ATOM 138 H 1 1 4.377 6.360 -4.812 0.00 0.00 0 +ATOM 139 O 1 1 5.753 5.009 -1.725 0.00 0.00 0 +ATOM 140 H 1 1 6.416 5.516 -2.222 0.00 0.00 0 +ATOM 141 H 1 1 4.983 5.659 -1.793 0.00 0.00 0 +ATOM 142 O 1 1 3.640 6.391 -1.803 0.00 0.00 0 +ATOM 143 H 1 1 2.807 5.862 -1.559 0.00 0.00 0 +ATOM 144 H 1 1 3.455 6.380 -2.796 0.00 0.00 0 +ATOM 145 O 1 1 -5.645 -6.694 1.472 0.00 0.00 0 +ATOM 146 H 1 1 -6.551 -6.359 1.633 0.00 0.00 0 +ATOM 147 H 1 1 -5.843 -7.698 1.551 0.00 0.00 0 +ATOM 148 O 1 1 -3.482 -5.125 1.635 0.00 0.00 0 +ATOM 149 H 1 1 -4.257 -5.686 1.536 0.00 0.00 0 +ATOM 150 H 1 1 -2.741 -5.648 1.299 0.00 0.00 0 +ATOM 151 O 1 1 -5.329 -6.379 5.118 0.00 0.00 0 +ATOM 152 H 1 1 -5.513 -6.577 6.054 0.00 0.00 0 +ATOM 153 H 1 1 -6.232 -6.039 4.860 0.00 0.00 0 +ATOM 154 O 1 1 -3.243 -5.037 4.274 0.00 0.00 0 +ATOM 155 H 1 1 -3.413 -5.144 3.336 0.00 0.00 0 +ATOM 156 H 1 1 -3.965 -5.523 4.676 0.00 0.00 0 +ATOM 157 O 1 1 -3.707 -2.436 1.303 0.00 0.00 0 +ATOM 158 H 1 1 -3.708 -3.440 1.468 0.00 0.00 0 +ATOM 159 H 1 1 -2.863 -2.100 1.659 0.00 0.00 0 +ATOM 160 O 1 1 -6.133 -1.540 2.156 0.00 0.00 0 +ATOM 161 H 1 1 -5.330 -1.918 1.818 0.00 0.00 0 +ATOM 162 H 1 1 -5.930 -0.687 1.733 0.00 0.00 0 +ATOM 163 O 1 1 -3.649 -2.553 5.161 0.00 0.00 0 +ATOM 164 H 1 1 -3.601 -3.535 4.888 0.00 0.00 0 +ATOM 165 H 1 1 -2.750 -2.247 4.911 0.00 0.00 0 +ATOM 166 O 1 1 -5.947 -1.177 4.617 0.00 0.00 0 +ATOM 167 H 1 1 -6.075 -1.264 3.657 0.00 0.00 0 +ATOM 168 H 1 1 -5.057 -1.626 4.710 0.00 0.00 0 +ATOM 169 O 1 1 -0.927 -6.357 0.729 0.00 0.00 0 +ATOM 170 H 1 1 -0.097 -5.937 1.081 0.00 0.00 0 +ATOM 171 H 1 1 -0.913 -7.155 1.233 0.00 0.00 0 +ATOM 172 O 1 1 1.231 -5.359 1.648 0.00 0.00 0 +ATOM 173 H 1 1 1.212 -5.347 2.645 0.00 0.00 0 +ATOM 174 H 1 1 2.064 -5.919 1.590 0.00 0.00 0 +ATOM 175 O 1 1 -1.008 -6.147 5.287 0.00 0.00 0 +ATOM 176 H 1 1 -1.753 -5.662 4.912 0.00 0.00 0 +ATOM 177 H 1 1 -1.222 -7.121 5.129 0.00 0.00 0 +ATOM 178 O 1 1 1.206 -5.259 4.264 0.00 0.00 0 +ATOM 179 H 1 1 0.388 -5.660 4.721 0.00 0.00 0 +ATOM 180 H 1 1 1.099 -4.366 4.658 0.00 0.00 0 +ATOM 181 O 1 1 0.879 -2.776 1.240 0.00 0.00 0 +ATOM 182 H 1 1 0.809 -2.698 0.216 0.00 0.00 0 +ATOM 183 H 1 1 1.026 -3.750 1.291 0.00 0.00 0 +ATOM 184 O 1 1 -1.180 -1.387 2.066 0.00 0.00 0 +ATOM 185 H 1 1 -0.446 -1.923 1.727 0.00 0.00 0 +ATOM 186 H 1 1 -1.188 -0.559 1.535 0.00 0.00 0 +ATOM 187 O 1 1 1.053 -2.748 5.425 0.00 0.00 0 +ATOM 188 H 1 1 0.237 -2.199 5.183 0.00 0.00 0 +ATOM 189 H 1 1 1.759 -2.097 5.132 0.00 0.00 0 +ATOM 190 O 1 1 -1.092 -1.337 4.757 0.00 0.00 0 +ATOM 191 H 1 1 -1.155 -1.117 3.823 0.00 0.00 0 +ATOM 192 H 1 1 -1.232 -0.419 5.036 0.00 0.00 0 +ATOM 193 O 1 1 3.403 -6.923 1.347 0.00 0.00 0 +ATOM 194 H 1 1 4.257 -6.513 1.727 0.00 0.00 0 +ATOM 195 H 1 1 3.504 -7.856 1.630 0.00 0.00 0 +ATOM 196 O 1 1 5.632 -5.545 2.039 0.00 0.00 0 +ATOM 197 H 1 1 5.868 -5.426 3.004 0.00 0.00 0 +ATOM 198 H 1 1 5.555 -4.593 1.732 0.00 0.00 0 +ATOM 199 O 1 1 3.465 -6.395 5.147 0.00 0.00 0 +ATOM 200 H 1 1 2.589 -5.908 4.915 0.00 0.00 0 +ATOM 201 H 1 1 3.257 -7.365 4.965 0.00 0.00 0 +ATOM 202 O 1 1 5.914 -5.217 4.659 0.00 0.00 0 +ATOM 203 H 1 1 5.007 -5.511 4.879 0.00 0.00 0 +ATOM 204 H 1 1 5.792 -4.247 4.819 0.00 0.00 0 +ATOM 205 O 1 1 5.342 -3.046 1.458 0.00 0.00 0 +ATOM 206 H 1 1 5.963 -2.404 1.891 0.00 0.00 0 +ATOM 207 H 1 1 4.526 -2.468 1.639 0.00 0.00 0 +ATOM 208 O 1 1 3.005 -1.483 1.960 0.00 0.00 0 +ATOM 209 H 1 1 2.135 -1.844 1.718 0.00 0.00 0 +ATOM 210 H 1 1 3.058 -1.474 2.982 0.00 0.00 0 +ATOM 211 O 1 1 5.326 -2.563 4.966 0.00 0.00 0 +ATOM 212 H 1 1 5.419 -2.575 5.933 0.00 0.00 0 +ATOM 213 H 1 1 6.189 -2.052 4.819 0.00 0.00 0 +ATOM 214 O 1 1 3.038 -1.279 4.501 0.00 0.00 0 +ATOM 215 H 1 1 3.888 -1.762 4.569 0.00 0.00 0 +ATOM 216 H 1 1 3.316 -0.503 5.018 0.00 0.00 0 +ATOM 217 O 1 1 -5.657 1.087 1.382 0.00 0.00 0 +ATOM 218 H 1 1 -5.642 1.218 0.373 0.00 0.00 0 +ATOM 219 H 1 1 -6.512 1.633 1.650 0.00 0.00 0 +ATOM 220 O 1 1 -3.428 2.412 2.285 0.00 0.00 0 +ATOM 221 H 1 1 -4.178 1.842 1.889 0.00 0.00 0 +ATOM 222 H 1 1 -2.621 1.946 1.884 0.00 0.00 0 +ATOM 223 O 1 1 -5.755 1.398 5.285 0.00 0.00 0 +ATOM 224 H 1 1 -5.812 0.454 4.948 0.00 0.00 0 +ATOM 225 H 1 1 -6.618 1.867 4.994 0.00 0.00 0 +ATOM 226 O 1 1 -3.590 2.803 4.906 0.00 0.00 0 +ATOM 227 H 1 1 -3.611 2.907 3.883 0.00 0.00 0 +ATOM 228 H 1 1 -4.434 2.298 5.019 0.00 0.00 0 +ATOM 229 O 1 1 -3.596 5.207 1.649 0.00 0.00 0 +ATOM 230 H 1 1 -3.544 5.302 0.663 0.00 0.00 0 +ATOM 231 H 1 1 -3.426 4.272 1.907 0.00 0.00 0 +ATOM 232 O 1 1 -5.896 6.337 1.942 0.00 0.00 0 +ATOM 233 H 1 1 -5.024 5.850 1.822 0.00 0.00 0 +ATOM 234 H 1 1 -5.828 6.565 2.898 0.00 0.00 0 +ATOM 235 O 1 1 -3.364 5.409 5.437 0.00 0.00 0 +ATOM 236 H 1 1 -3.294 5.457 6.446 0.00 0.00 0 +ATOM 237 H 1 1 -3.411 4.421 5.292 0.00 0.00 0 +ATOM 238 O 1 1 -5.513 6.522 4.500 0.00 0.00 0 +ATOM 239 H 1 1 -5.305 7.513 4.672 0.00 0.00 0 +ATOM 240 H 1 1 -4.720 6.116 4.876 0.00 0.00 0 +ATOM 241 O 1 1 -1.310 1.164 1.261 0.00 0.00 0 +ATOM 242 H 1 1 -1.276 1.150 0.273 0.00 0.00 0 +ATOM 243 H 1 1 -0.321 1.524 1.504 0.00 0.00 0 +ATOM 244 O 1 1 1.033 2.291 1.854 0.00 0.00 0 +ATOM 245 H 1 1 1.007 2.342 2.841 0.00 0.00 0 +ATOM 246 H 1 1 1.910 1.939 1.784 0.00 0.00 0 +ATOM 247 O 1 1 -1.347 1.323 5.301 0.00 0.00 0 +ATOM 248 H 1 1 -2.113 1.794 4.893 0.00 0.00 0 +ATOM 249 H 1 1 -0.574 1.811 4.861 0.00 0.00 0 +ATOM 250 O 1 1 0.927 2.556 4.396 0.00 0.00 0 +ATOM 251 H 1 1 0.835 3.485 4.651 0.00 0.00 0 +ATOM 252 H 1 1 1.758 2.268 4.898 0.00 0.00 0 +ATOM 253 O 1 1 1.190 4.975 1.145 0.00 0.00 0 +ATOM 254 H 1 1 0.838 4.113 1.412 0.00 0.00 0 +ATOM 255 H 1 1 0.483 5.611 1.389 0.00 0.00 0 +ATOM 256 O 1 1 -0.952 6.781 1.966 0.00 0.00 0 +ATOM 257 H 1 1 -1.750 6.259 1.827 0.00 0.00 0 +ATOM 258 H 1 1 -1.064 6.932 2.900 0.00 0.00 0 +ATOM 259 O 1 1 0.683 5.048 5.113 0.00 0.00 0 +ATOM 260 H 1 1 0.968 5.089 6.094 0.00 0.00 0 +ATOM 261 H 1 1 1.512 5.487 4.804 0.00 0.00 0 +ATOM 262 O 1 1 -1.278 6.900 4.736 0.00 0.00 0 +ATOM 263 H 1 1 -1.961 6.209 5.019 0.00 0.00 0 +ATOM 264 H 1 1 -0.515 6.378 4.984 0.00 0.00 0 +ATOM 265 O 1 1 3.386 1.031 1.548 0.00 0.00 0 +ATOM 266 H 1 1 3.320 0.758 0.604 0.00 0.00 0 +ATOM 267 H 1 1 3.197 0.103 1.848 0.00 0.00 0 +ATOM 268 O 1 1 5.717 2.387 1.832 0.00 0.00 0 +ATOM 269 H 1 1 4.841 1.947 1.644 0.00 0.00 0 +ATOM 270 H 1 1 5.655 3.277 1.359 0.00 0.00 0 +ATOM 271 O 1 1 3.248 1.941 5.407 0.00 0.00 0 +ATOM 272 H 1 1 3.430 1.652 6.375 0.00 0.00 0 +ATOM 273 H 1 1 4.176 2.239 5.102 0.00 0.00 0 +ATOM 274 O 1 1 5.619 2.857 4.507 0.00 0.00 0 +ATOM 275 H 1 1 5.486 2.825 3.543 0.00 0.00 0 +ATOM 276 H 1 1 5.416 3.797 4.657 0.00 0.00 0 +ATOM 277 O 1 1 5.526 5.020 0.926 0.00 0.00 0 +ATOM 278 H 1 1 5.775 4.939 -0.030 0.00 0.00 0 +ATOM 279 H 1 1 6.274 5.567 1.205 0.00 0.00 0 +ATOM 280 O 1 1 3.459 6.237 2.109 0.00 0.00 0 +ATOM 281 H 1 1 2.736 5.625 1.617 0.00 0.00 0 +ATOM 282 H 1 1 4.252 5.730 1.763 0.00 0.00 0 +ATOM 283 O 1 1 5.405 5.441 5.156 0.00 0.00 0 +ATOM 284 H 1 1 5.418 5.528 6.140 0.00 0.00 0 +ATOM 285 H 1 1 6.273 5.844 4.949 0.00 0.00 0 +ATOM 286 O 1 1 3.037 6.735 4.566 0.00 0.00 0 +ATOM 287 H 1 1 3.018 6.554 3.614 0.00 0.00 0 +ATOM 288 H 1 1 3.978 6.259 4.726 0.00 0.00 0 +END +TITLE Step: 1000 Bead: 0 x_centroid{angstrom} cell{angstrom} +CRYST1 13.555 15.652 13.032 90.00 90.00 90.00 P 1 1 +ATOM 1 O 1 1 -5.525 -6.720 -5.178 0.00 0.00 0 +ATOM 2 H 1 1 -4.723 -6.194 -4.933 0.00 0.00 0 +ATOM 3 H 1 1 -6.196 -6.100 -4.875 0.00 0.00 0 +ATOM 4 O 1 1 -3.539 -5.278 -4.560 0.00 0.00 0 +ATOM 5 H 1 1 -3.470 -5.283 -3.590 0.00 0.00 0 +ATOM 6 H 1 1 -3.696 -4.343 -4.665 0.00 0.00 0 +ATOM 7 O 1 1 -5.166 -6.551 -1.044 0.00 0.00 0 +ATOM 8 H 1 1 -6.005 -6.227 -1.353 0.00 0.00 0 +ATOM 9 H 1 1 -5.347 -6.488 -0.023 0.00 0.00 0 +ATOM 10 O 1 1 -3.061 -5.183 -2.029 0.00 0.00 0 +ATOM 11 H 1 1 -3.850 -5.697 -1.582 0.00 0.00 0 +ATOM 12 H 1 1 -3.101 -4.255 -1.691 0.00 0.00 0 +ATOM 13 O 1 1 -3.690 -2.490 -5.182 0.00 0.00 0 +ATOM 14 H 1 1 -2.868 -1.997 -4.908 0.00 0.00 0 +ATOM 15 H 1 1 -3.601 -2.538 -6.149 0.00 0.00 0 +ATOM 16 O 1 1 -5.796 -1.078 -4.469 0.00 0.00 0 +ATOM 17 H 1 1 -4.984 -1.569 -4.623 0.00 0.00 0 +ATOM 18 H 1 1 -5.694 -1.155 -3.493 0.00 0.00 0 +ATOM 19 O 1 1 -3.589 -2.487 -1.283 0.00 0.00 0 +ATOM 20 H 1 1 -2.750 -2.043 -1.600 0.00 0.00 0 +ATOM 21 H 1 1 -3.534 -2.483 -0.267 0.00 0.00 0 +ATOM 22 O 1 1 -5.837 -1.254 -1.929 0.00 0.00 0 +ATOM 23 H 1 1 -5.006 -1.767 -1.678 0.00 0.00 0 +ATOM 24 H 1 1 -6.521 -1.887 -1.620 0.00 0.00 0 +ATOM 25 O 1 1 -1.165 -6.423 -5.135 0.00 0.00 0 +ATOM 26 H 1 1 -2.025 -5.962 -4.920 0.00 0.00 0 +ATOM 27 H 1 1 -1.062 -6.263 -6.099 0.00 0.00 0 +ATOM 28 O 1 1 1.390 -5.253 -4.676 0.00 0.00 0 +ATOM 29 H 1 1 0.475 -5.604 -4.984 0.00 0.00 0 +ATOM 30 H 1 1 1.371 -5.222 -3.693 0.00 0.00 0 +ATOM 31 O 1 1 -0.769 -6.438 -1.812 0.00 0.00 0 +ATOM 32 H 1 1 -1.587 -5.933 -2.072 0.00 0.00 0 +ATOM 33 H 1 1 -0.887 -6.357 -0.764 0.00 0.00 0 +ATOM 34 O 1 1 1.452 -5.211 -2.125 0.00 0.00 0 +ATOM 35 H 1 1 0.612 -5.740 -1.958 0.00 0.00 0 +ATOM 36 H 1 1 2.179 -5.755 -1.762 0.00 0.00 0 +ATOM 37 O 1 1 0.902 -2.564 -5.015 0.00 0.00 0 +ATOM 38 H 1 1 1.125 -3.503 -4.907 0.00 0.00 0 +ATOM 39 H 1 1 0.899 -2.678 -6.043 0.00 0.00 0 +ATOM 40 O 1 1 -1.331 -1.424 -4.548 0.00 0.00 0 +ATOM 41 H 1 1 -0.424 -1.860 -4.777 0.00 0.00 0 +ATOM 42 H 1 1 -1.290 -1.546 -3.557 0.00 0.00 0 +ATOM 43 O 1 1 1.164 -2.621 -1.345 0.00 0.00 0 +ATOM 44 H 1 1 1.203 -3.580 -1.736 0.00 0.00 0 +ATOM 45 H 1 1 2.054 -2.275 -1.636 0.00 0.00 0 +ATOM 46 O 1 1 -1.200 -1.427 -1.908 0.00 0.00 0 +ATOM 47 H 1 1 -0.287 -1.687 -1.635 0.00 0.00 0 +ATOM 48 H 1 1 -1.255 -0.477 -1.675 0.00 0.00 0 +ATOM 49 O 1 1 3.852 -6.037 -5.335 0.00 0.00 0 +ATOM 50 H 1 1 2.876 -5.810 -5.038 0.00 0.00 0 +ATOM 51 H 1 1 3.651 -6.248 -6.333 0.00 0.00 0 +ATOM 52 O 1 1 6.071 -5.014 -4.557 0.00 0.00 0 +ATOM 53 H 1 1 5.208 -5.463 -4.944 0.00 0.00 0 +ATOM 54 H 1 1 5.734 -4.085 -4.652 0.00 0.00 0 +ATOM 55 O 1 1 3.623 -6.678 -1.299 0.00 0.00 0 +ATOM 56 H 1 1 3.623 -7.653 -1.471 0.00 0.00 0 +ATOM 57 H 1 1 3.628 -6.756 -0.352 0.00 0.00 0 +ATOM 58 O 1 1 6.018 -5.528 -1.989 0.00 0.00 0 +ATOM 59 H 1 1 6.065 -5.511 -2.935 0.00 0.00 0 +ATOM 60 H 1 1 5.103 -5.900 -1.887 0.00 0.00 0 +ATOM 61 O 1 1 5.573 -2.477 -5.425 0.00 0.00 0 +ATOM 62 H 1 1 6.268 -1.873 -5.137 0.00 0.00 0 +ATOM 63 H 1 1 4.817 -1.950 -5.029 0.00 0.00 0 +ATOM 64 O 1 1 3.280 -1.305 -4.656 0.00 0.00 0 +ATOM 65 H 1 1 2.478 -1.822 -4.799 0.00 0.00 0 +ATOM 66 H 1 1 3.347 -1.277 -3.736 0.00 0.00 0 +ATOM 67 O 1 1 6.020 -3.082 -1.152 0.00 0.00 0 +ATOM 68 H 1 1 6.138 -4.071 -1.427 0.00 0.00 0 +ATOM 69 H 1 1 5.899 -3.240 -0.166 0.00 0.00 0 +ATOM 70 O 1 1 3.490 -1.432 -2.009 0.00 0.00 0 +ATOM 71 H 1 1 4.258 -1.688 -1.598 0.00 0.00 0 +ATOM 72 H 1 1 3.503 -0.480 -1.740 0.00 0.00 0 +ATOM 73 O 1 1 -5.697 1.528 -5.157 0.00 0.00 0 +ATOM 74 H 1 1 -5.710 0.559 -4.945 0.00 0.00 0 +ATOM 75 H 1 1 -5.670 1.536 -6.177 0.00 0.00 0 +ATOM 76 O 1 1 -3.561 2.839 -4.396 0.00 0.00 0 +ATOM 77 H 1 1 -4.393 2.425 -4.755 0.00 0.00 0 +ATOM 78 H 1 1 -2.857 2.155 -4.733 0.00 0.00 0 +ATOM 79 O 1 1 -5.494 1.314 -1.173 0.00 0.00 0 +ATOM 80 H 1 1 -5.563 0.371 -1.529 0.00 0.00 0 +ATOM 81 H 1 1 -6.420 1.505 -1.498 0.00 0.00 0 +ATOM 82 O 1 1 -3.255 2.786 -1.727 0.00 0.00 0 +ATOM 83 H 1 1 -3.362 2.880 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1 1 -5.820 -7.679 1.583 0.00 0.00 0 +ATOM 148 O 1 1 -3.473 -5.126 1.639 0.00 0.00 0 +ATOM 149 H 1 1 -4.253 -5.719 1.582 0.00 0.00 0 +ATOM 150 H 1 1 -2.736 -5.677 1.302 0.00 0.00 0 +ATOM 151 O 1 1 -5.346 -6.387 5.124 0.00 0.00 0 +ATOM 152 H 1 1 -5.496 -6.593 6.063 0.00 0.00 0 +ATOM 153 H 1 1 -6.253 -6.025 4.838 0.00 0.00 0 +ATOM 154 O 1 1 -3.242 -5.034 4.278 0.00 0.00 0 +ATOM 155 H 1 1 -3.430 -5.169 3.302 0.00 0.00 0 +ATOM 156 H 1 1 -3.946 -5.596 4.700 0.00 0.00 0 +ATOM 157 O 1 1 -3.714 -2.454 1.312 0.00 0.00 0 +ATOM 158 H 1 1 -3.690 -3.432 1.438 0.00 0.00 0 +ATOM 159 H 1 1 -2.896 -2.132 1.633 0.00 0.00 0 +ATOM 160 O 1 1 -6.128 -1.539 2.150 0.00 0.00 0 +ATOM 161 H 1 1 -5.301 -1.915 1.760 0.00 0.00 0 +ATOM 162 H 1 1 -5.914 -0.620 1.758 0.00 0.00 0 +ATOM 163 O 1 1 -3.653 -2.570 5.162 0.00 0.00 0 +ATOM 164 H 1 1 -3.564 -3.496 4.875 0.00 0.00 0 +ATOM 165 H 1 1 -2.730 -2.194 4.992 0.00 0.00 0 +ATOM 166 O 1 1 -5.952 -1.160 4.630 0.00 0.00 0 +ATOM 167 H 1 1 -6.077 -1.301 3.632 0.00 0.00 0 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H 1 1 3.051 -1.482 2.939 0.00 0.00 0 +ATOM 211 O 1 1 5.333 -2.564 4.977 0.00 0.00 0 +ATOM 212 H 1 1 5.432 -2.568 5.963 0.00 0.00 0 +ATOM 213 H 1 1 6.221 -2.103 4.833 0.00 0.00 0 +ATOM 214 O 1 1 3.042 -1.291 4.505 0.00 0.00 0 +ATOM 215 H 1 1 3.935 -1.756 4.583 0.00 0.00 0 +ATOM 216 H 1 1 3.294 -0.528 5.012 0.00 0.00 0 +ATOM 217 O 1 1 -5.659 1.079 1.381 0.00 0.00 0 +ATOM 218 H 1 1 -5.642 1.220 0.424 0.00 0.00 0 +ATOM 219 H 1 1 -6.468 1.581 1.609 0.00 0.00 0 +ATOM 220 O 1 1 -3.436 2.416 2.294 0.00 0.00 0 +ATOM 221 H 1 1 -4.162 1.836 1.864 0.00 0.00 0 +ATOM 222 H 1 1 -2.619 2.015 1.873 0.00 0.00 0 +ATOM 223 O 1 1 -5.763 1.422 5.285 0.00 0.00 0 +ATOM 224 H 1 1 -5.780 0.498 4.979 0.00 0.00 0 +ATOM 225 H 1 1 -6.653 1.866 5.023 0.00 0.00 0 +ATOM 226 O 1 1 -3.580 2.793 4.900 0.00 0.00 0 +ATOM 227 H 1 1 -3.565 2.875 3.898 0.00 0.00 0 +ATOM 228 H 1 1 -4.480 2.256 5.047 0.00 0.00 0 +ATOM 229 O 1 1 -3.618 5.207 1.652 0.00 0.00 0 +ATOM 230 H 1 1 -3.496 5.288 0.672 0.00 0.00 0 +ATOM 231 H 1 1 -3.451 4.311 1.875 0.00 0.00 0 +ATOM 232 O 1 1 -5.896 6.358 1.930 0.00 0.00 0 +ATOM 233 H 1 1 -5.040 5.884 1.794 0.00 0.00 0 +ATOM 234 H 1 1 -5.788 6.536 2.872 0.00 0.00 0 +ATOM 235 O 1 1 -3.367 5.416 5.433 0.00 0.00 0 +ATOM 236 H 1 1 -3.325 5.430 6.381 0.00 0.00 0 +ATOM 237 H 1 1 -3.415 4.449 5.290 0.00 0.00 0 +ATOM 238 O 1 1 -5.523 6.518 4.495 0.00 0.00 0 +ATOM 239 H 1 1 -5.287 7.482 4.652 0.00 0.00 0 +ATOM 240 H 1 1 -4.689 6.056 4.835 0.00 0.00 0 +ATOM 241 O 1 1 -1.294 1.176 1.272 0.00 0.00 0 +ATOM 242 H 1 1 -1.276 1.158 0.272 0.00 0.00 0 +ATOM 243 H 1 1 -0.363 1.552 1.485 0.00 0.00 0 +ATOM 244 O 1 1 1.027 2.291 1.849 0.00 0.00 0 +ATOM 245 H 1 1 1.053 2.354 2.852 0.00 0.00 0 +ATOM 246 H 1 1 1.908 1.928 1.768 0.00 0.00 0 +ATOM 247 O 1 1 -1.364 1.323 5.298 0.00 0.00 0 +ATOM 248 H 1 1 -2.107 1.781 4.865 0.00 0.00 0 +ATOM 249 H 1 1 -0.572 1.787 4.866 0.00 0.00 0 +ATOM 250 O 1 1 0.928 2.569 4.401 0.00 0.00 0 +ATOM 251 H 1 1 0.836 3.514 4.611 0.00 0.00 0 +ATOM 252 H 1 1 1.702 2.278 4.923 0.00 0.00 0 +ATOM 253 O 1 1 1.194 4.983 1.142 0.00 0.00 0 +ATOM 254 H 1 1 0.858 4.103 1.426 0.00 0.00 0 +ATOM 255 H 1 1 0.497 5.631 1.370 0.00 0.00 0 +ATOM 256 O 1 1 -0.946 6.784 1.960 0.00 0.00 0 +ATOM 257 H 1 1 -1.749 6.292 1.835 0.00 0.00 0 +ATOM 258 H 1 1 -1.110 7.005 2.924 0.00 0.00 0 +ATOM 259 O 1 1 0.664 5.048 5.108 0.00 0.00 0 +ATOM 260 H 1 1 0.872 5.047 6.096 0.00 0.00 0 +ATOM 261 H 1 1 1.458 5.511 4.846 0.00 0.00 0 +ATOM 262 O 1 1 -1.280 6.893 4.737 0.00 0.00 0 +ATOM 263 H 1 1 -1.977 6.267 4.995 0.00 0.00 0 +ATOM 264 H 1 1 -0.559 6.356 5.007 0.00 0.00 0 +ATOM 265 O 1 1 3.371 1.032 1.543 0.00 0.00 0 +ATOM 266 H 1 1 3.266 0.850 0.613 0.00 0.00 0 +ATOM 267 H 1 1 3.179 0.070 1.848 0.00 0.00 0 +ATOM 268 O 1 1 5.713 2.378 1.843 0.00 0.00 0 +ATOM 269 H 1 1 4.849 1.910 1.636 0.00 0.00 0 +ATOM 270 H 1 1 5.614 3.239 1.338 0.00 0.00 0 +ATOM 271 O 1 1 3.263 1.942 5.399 0.00 0.00 0 +ATOM 272 H 1 1 3.388 1.631 6.333 0.00 0.00 0 +ATOM 273 H 1 1 4.173 2.196 5.162 0.00 0.00 0 +ATOM 274 O 1 1 5.614 2.866 4.502 0.00 0.00 0 +ATOM 275 H 1 1 5.497 2.848 3.497 0.00 0.00 0 +ATOM 276 H 1 1 5.453 3.817 4.656 0.00 0.00 0 +ATOM 277 O 1 1 5.507 5.029 0.925 0.00 0.00 0 +ATOM 278 H 1 1 5.788 4.908 -0.080 0.00 0.00 0 +ATOM 279 H 1 1 6.323 5.582 1.214 0.00 0.00 0 +ATOM 280 O 1 1 3.446 6.235 2.107 0.00 0.00 0 +ATOM 281 H 1 1 2.800 5.615 1.670 0.00 0.00 0 +ATOM 282 H 1 1 4.247 5.746 1.788 0.00 0.00 0 +ATOM 283 O 1 1 5.401 5.429 5.151 0.00 0.00 0 +ATOM 284 H 1 1 5.451 5.526 6.122 0.00 0.00 0 +ATOM 285 H 1 1 6.258 5.869 4.921 0.00 0.00 0 +ATOM 286 O 1 1 3.034 6.716 4.565 0.00 0.00 0 +ATOM 287 H 1 1 2.973 6.568 3.617 0.00 0.00 0 +ATOM 288 H 1 1 3.935 6.266 4.691 0.00 0.00 0 +END diff --git a/examples/lammps/h2o-pimd+sc/data.lmp b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc/data.lmp rename to examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/data.lmp diff --git a/examples/lammps/h2o-pimd.1/in.lmp b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/in.lmp similarity index 100% rename from examples/lammps/h2o-pimd.1/in.lmp rename to examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/in.lmp diff --git a/examples/lammps/h2o-pimd.1/input.xml b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/input.xml similarity index 97% rename from examples/lammps/h2o-pimd.1/input.xml rename to examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/input.xml index 06fe746fa..adf34b9ed 100644 --- a/examples/lammps/h2o-pimd.1/input.xml +++ b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/input.xml @@ -4,7 +4,7 @@ positions{angstrom} - 10000 + 100 31415 diff --git a/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/run.sh b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/water_216.xyz b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/classical_molecular_dynamics/README.md b/examples/features/classical_molecular_dynamics/README.md new file mode 100644 index 000000000..5198193c0 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/README.md @@ -0,0 +1,5 @@ +Classical molecular dynamics. +================================================= +NVT_ensemble: global thermostatted classical NVT simulations +NPzT_ensemble_BZP: classical NVT simulations with the BZP barostat with only the z-component cell allowed to fluctuate +NPzT_ensemble_MTTK: classical NVT simulations with the MTTK barostat with only the z-component cell allowed to fluctuate diff --git a/examples/lammps/h2o-baselined-committee/.driver_info b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info similarity index 100% rename from examples/lammps/h2o-baselined-committee/.driver_info rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info diff --git a/examples/lammps/h2o-baselined-committee/README.md b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md similarity index 100% rename from examples/lammps/h2o-baselined-committee/README.md rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md diff --git a/examples/lammps/h2o-baselined-committee/data_baseline.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_baseline.lmp similarity index 100% rename from examples/lammps/h2o-baselined-committee/data_baseline.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_baseline.lmp diff --git a/examples/lammps/h2o-baselined-committee/data_delta.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_delta.lmp similarity index 100% rename from examples/lammps/h2o-baselined-committee/data_delta.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_delta.lmp diff --git a/examples/lammps/h2o-baselined-committee/in_baseline.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_baseline.lmp similarity index 100% rename from examples/lammps/h2o-baselined-committee/in_baseline.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_baseline.lmp diff --git a/examples/lammps/h2o-baselined-committee/in_delta_1.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp similarity index 100% rename from examples/lammps/h2o-baselined-committee/in_delta_1.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp diff --git a/examples/lammps/h2o-baselined-committee/in_delta_2.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp similarity index 100% rename from examples/lammps/h2o-baselined-committee/in_delta_2.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp diff --git a/examples/lammps/h2o-baselined-committee/input.xml b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/input.xml similarity index 74% rename from examples/lammps/h2o-baselined-committee/input.xml rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/input.xml index c7d755fb0..074963d21 100644 --- a/examples/lammps/h2o-baselined-committee/input.xml +++ b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/input.xml @@ -2,16 +2,16 @@ [ step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, kinetic_cv{electronvolt}, potential{electronvolt}, pressure_cv{megapascal} ] positions - extras - extras - extras - extras - extras - extras - extras - + extras + extras + extras + extras + extras + extras + extras + - 10000 + 100 31415 diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/run.sh b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/run.sh new file mode 100644 index 000000000..4c7e16388 --- /dev/null +++ b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/run.sh @@ -0,0 +1,18 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in_baseline.lmp > /dev/null & +${lmp} < in_delta_1.lmp > /dev/null & +${lmp} < in_delta_2.lmp > /dev/null & +echo "# LAMMPS instances are running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-baselined-committee/test_settings.dat b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/test_settings.dat similarity index 100% rename from examples/lammps/h2o-baselined-committee/test_settings.dat rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/test_settings.dat diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/water_216.xyz b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-committee/.driver_info b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/.driver_info similarity index 100% rename from examples/lammps/h2o-committee/.driver_info rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/.driver_info diff --git a/examples/lammps/h2o-committee/README.md b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/README.md similarity index 100% rename from examples/lammps/h2o-committee/README.md rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/README.md diff --git a/examples/lammps/h2o-pimd.1/data.lmp b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd.1/data.lmp rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp diff --git a/examples/lammps/h2o-committee/in-1.lmp b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-1.lmp similarity index 100% rename from examples/lammps/h2o-committee/in-1.lmp rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-1.lmp diff --git a/examples/lammps/h2o-committee/in-2.lmp b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-2.lmp similarity index 100% rename from examples/lammps/h2o-committee/in-2.lmp rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-2.lmp diff --git a/examples/lammps/h2o-committee/in-3.lmp b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-3.lmp similarity index 100% rename from examples/lammps/h2o-committee/in-3.lmp rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-3.lmp diff --git a/examples/lammps/h2o-committee/input.xml b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/input.xml similarity index 89% rename from examples/lammps/h2o-committee/input.xml rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/input.xml index 5f63705e7..0368d7fd2 100644 --- a/examples/lammps/h2o-committee/input.xml +++ b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/input.xml @@ -3,12 +3,12 @@ [ step, time{picosecond}, conserved, temperature{kelvin}, potential, volume ] positions extras - extras - extras + extras + extras extras - 10000 + 100 31415 diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/run.sh b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/run.sh new file mode 100644 index 000000000..55184e9c5 --- /dev/null +++ b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/run.sh @@ -0,0 +1,18 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in-1.lmp > /dev/null & +${lmp} < in-2.lmp > /dev/null & +${lmp} < in-3.lmp > /dev/null & +echo "# LAMMPS instances are running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/h2o-committee/test_settings.dat b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/test_settings.dat similarity index 100% rename from examples/lammps/h2o-committee/test_settings.dat rename to examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/test_settings.dat diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/committee_models/README.md b/examples/features/committee_models/README.md new file mode 100644 index 000000000..a093bf464 --- /dev/null +++ b/examples/features/committee_models/README.md @@ -0,0 +1,5 @@ +Machine learning committee +================================================= + +Committee: Creates a committee forcefield from a set of force providers and stores uncertainty attributes as extras. +Baseline Committee: Creates a committee forcefield using a baseline and a committee of "delta" learned models. Includes a feature to supress the delta correction smoothly if its uncertainty increases beyond a cutoff. diff --git a/examples/features/geometry_optimization/BFGS/pswater/init.xyz b/examples/features/geometry_optimization/BFGS/pswater/init.xyz new file mode 100644 index 000000000..f83ff8622 --- /dev/null +++ b/examples/features/geometry_optimization/BFGS/pswater/init.xyz @@ -0,0 +1,5 @@ +3 +# + O 0.54044984 -0.97485007 -0.21657970 + H 0.18385954 -1.25804198 -1.07875142 + H 0.04233158 -0.19485993 0.09228101 diff --git a/examples/features/geometry_optimization/BFGS/pswater/input.xml b/examples/features/geometry_optimization/BFGS/pswater/input.xml new file mode 100644 index 000000000..c4979cc42 --- /dev/null +++ b/examples/features/geometry_optimization/BFGS/pswater/input.xml @@ -0,0 +1,32 @@ + + + [ step, potential{electronvolt}] + x_centroid + f_centroid + + 10 + +
localhost
+ + + + init.xyz + [ 25.29166, 0, 0, 0, 25.29166, 0, 0, 0, 25.29166 ] + + + + + + + + 1e-4 + + + 5e-6 + 5e-6 + 5e-6 + + + + + diff --git a/examples/features/geometry_optimization/BFGS/pswater/run.sh b/examples/features/geometry_optimization/BFGS/pswater/run.sh new file mode 100644 index 000000000..a2cd30c40 --- /dev/null +++ b/examples/features/geometry_optimization/BFGS/pswater/run.sh @@ -0,0 +1 @@ +complete me diff --git a/examples/features/geometry_optimization/README.md b/examples/features/geometry_optimization/README.md new file mode 100644 index 000000000..ef33335fe --- /dev/null +++ b/examples/features/geometry_optimization/README.md @@ -0,0 +1,6 @@ +Geometry optimization optimization +================================================= + +BFGS: BFGS optimization +LBFGS: LBFGS optimization +SD: Steepest-Descent optimization diff --git a/examples/features/instanton/README.md b/examples/features/instanton/README.md new file mode 100644 index 000000000..9b3b656e9 --- /dev/null +++ b/examples/features/instanton/README.md @@ -0,0 +1,5 @@ +Ring-polymer instanton Calculations +================================================= + +Rates: Ring-polymer Instanton calculation of (thermal) rate constants +Tunneling_splitting : Ring-polymer Instanton calculations of tunneling splittings diff --git a/examples/pes/instanton/ch4h-cbe-rate/README b/examples/features/instanton/Rates/CH4-H/README.md similarity index 88% rename from examples/pes/instanton/ch4h-cbe-rate/README rename to examples/features/instanton/Rates/CH4-H/README.md index 9698ed45e..db3b22488 100644 --- a/examples/pes/instanton/ch4h-cbe-rate/README +++ b/examples/features/instanton/Rates/CH4-H/README.md @@ -1,5 +1,3 @@ -TODO: Update with detailed instructions - Folders TS: Finds classical transition state reactant: minimizes and calculates phonons for the reactant, necessary for the final calculation of the rate diff --git a/examples/pes/instanton/ch4h-cbe-rate/TS/init.xyz b/examples/features/instanton/Rates/CH4-H/TS/init.xyz similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/TS/init.xyz rename to examples/features/instanton/Rates/CH4-H/TS/init.xyz diff --git a/examples/pes/instanton/ch4h-cbe-rate/TS/input.xml b/examples/features/instanton/Rates/CH4-H/TS/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/TS/input.xml rename to examples/features/instanton/Rates/CH4-H/TS/input.xml diff --git a/examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/ch4h.xyz b/examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/ch4h.xyz new file mode 120000 index 000000000..f829cba8e --- /dev/null +++ b/examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/40_with_constrains/hessian.dat b/examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/hessian.dat similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/40_with_constrains/hessian.dat rename to examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/hessian.dat diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/40_with_constrains/init.xyz b/examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/init.xyz similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/40_with_constrains/init.xyz rename to examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/init.xyz diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/40_with_constrains/input.xml b/examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/40_with_constrains/input.xml rename to examples/features/instanton/Rates/CH4-H/instanton/Constrained_optimization/input.xml diff --git a/examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz b/examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz new file mode 120000 index 000000000..f829cba8e --- /dev/null +++ b/examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20/hessian.dat b/examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20/hessian.dat rename to examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/input.xml b/examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/input.xml rename to examples/features/instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml diff --git a/examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/ch4h.xyz b/examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/ch4h.xyz new file mode 120000 index 000000000..f829cba8e --- /dev/null +++ b/examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/hessian.dat b/examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/hessian.dat similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/hessian.dat rename to examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/hessian.dat diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/input.xml b/examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/input.xml rename to examples/features/instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml diff --git a/examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz b/examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz new file mode 120000 index 000000000..f829cba8e --- /dev/null +++ b/examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/coefficients.dat b/examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/coefficients.dat rename to examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/hessian.dat b/examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/hessian.dat rename to examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/input.xml b/examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/input.xml rename to examples/features/instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml diff --git a/examples/features/instanton/Rates/CH4-H/instanton/README.md b/examples/features/instanton/Rates/CH4-H/instanton/README.md new file mode 100644 index 000000000..8d9649a56 --- /dev/null +++ b/examples/features/instanton/Rates/CH4-H/instanton/README.md @@ -0,0 +1,5 @@ +Vanilla_optimization : vanilla instanton optimization +Constrained_optimization: optimization with constrained atoms +Max_distance_optimization: optimization in which force evaluations is done for replicas beyond a cutoff distance +Max_e_optimization: optimization in which force evaluations is done for replicas whose energy differ more that a given value +Non_uniform_discret_optimization: optimization with non-uniform grid diff --git a/examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz b/examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz new file mode 120000 index 000000000..f829cba8e --- /dev/null +++ b/examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/hessian.dat b/examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/hessian.dat similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/hessian.dat rename to examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/hessian.dat diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20/input.xml b/examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/instanton/20/input.xml rename to examples/features/instanton/Rates/CH4-H/instanton/Vanilla_optimization/input.xml diff --git a/examples/pes/instanton/ch4h-cbe-rate/reactant/minization/init.xyz b/examples/features/instanton/Rates/CH4-H/reactant/minization/init.xyz similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/reactant/minization/init.xyz rename to examples/features/instanton/Rates/CH4-H/reactant/minization/init.xyz diff --git a/examples/pes/instanton/ch4h-cbe-rate/reactant/minization/input.xml b/examples/features/instanton/Rates/CH4-H/reactant/minization/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/reactant/minization/input.xml rename to examples/features/instanton/Rates/CH4-H/reactant/minization/input.xml diff --git a/examples/pes/instanton/ch4h-cbe-rate/reactant/phonons/init.xyz b/examples/features/instanton/Rates/CH4-H/reactant/phonons/init.xyz similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/reactant/phonons/init.xyz rename to examples/features/instanton/Rates/CH4-H/reactant/phonons/init.xyz diff --git a/examples/pes/instanton/ch4h-cbe-rate/reactant/phonons/input.xml b/examples/features/instanton/Rates/CH4-H/reactant/phonons/input.xml similarity index 100% rename from examples/pes/instanton/ch4h-cbe-rate/reactant/phonons/input.xml rename to examples/features/instanton/Rates/CH4-H/reactant/phonons/input.xml diff --git a/examples/features/instanton/Rates/Double_well_1D_vanilla/init.xyz b/examples/features/instanton/Rates/Double_well_1D_vanilla/init.xyz new file mode 100644 index 000000000..5e7910a95 --- /dev/null +++ b/examples/features/instanton/Rates/Double_well_1D_vanilla/init.xyz @@ -0,0 +1,30 @@ +1 + +H -1.00 0.0 0.0 +1 + +H -0.50 0.0 0.0 +1 + +H -0.20 0.0 0.0 +1 + +H -0.10 0.0 0.0 +1 + +H 0.00 0.0 0.0 +1 + +H 0.00 0.0 0.0 +1 + +H 0.10 0.0 0.0 +1 + +H 0.20 0.0 0.0 +1 + +H 0.50 0.0 0.0 +1 + +H 1.00 0.0 0.0 diff --git a/examples/features/instanton/Rates/Double_well_1D_vanilla/input.xml b/examples/features/instanton/Rates/Double_well_1D_vanilla/input.xml new file mode 100644 index 000000000..161af8767 --- /dev/null +++ b/examples/features/instanton/Rates/Double_well_1D_vanilla/input.xml @@ -0,0 +1,39 @@ + + + [ step, potential{electronvolt}] + + 100 + +
localhost
+ 33330 + + + + init.xyz + [300.0, 300.0, 300.0 ] + + + + + + 200 + + + + 1 + + 5e-6 + 5e-6 + 1e-3 + + 0.1 + nichols + recompute + none + true + true + 0.05 + + + + diff --git a/examples/features/instanton/Rates/Double_well_1D_vanilla/run.sh b/examples/features/instanton/Rates/Double_well_1D_vanilla/run.sh new file mode 100644 index 000000000..d1b3c1e3a --- /dev/null +++ b/examples/features/instanton/Rates/Double_well_1D_vanilla/run.sh @@ -0,0 +1,2 @@ + +COMPLETE ME diff --git a/examples/pes/instanton/Muller-Brown/README.txt b/examples/features/instanton/Rates/Muller-Brown/README.md similarity index 71% rename from examples/pes/instanton/Muller-Brown/README.txt rename to examples/features/instanton/Rates/Muller-Brown/README.md index 4f2086deb..0a6598907 100644 --- a/examples/pes/instanton/Muller-Brown/README.txt +++ b/examples/features/instanton/Rates/Muller-Brown/README.md @@ -9,3 +9,7 @@ min1 0.62350 0.02804 -5.12472684e-01 min2 -0.05001 0.46669 -3.82662034e-01 min3 -0.55822 1.44173 -6.95033449e-01 TS(2-3) -0.82200 0.62431 -1.92662028e-01 ( Tc = 2213 K) + +instanton: inputs for instanton optimization +minima: inputs to find the three minima of this PES +TS1: input to find one of the transition-state in this PES diff --git a/examples/pes/instanton/Muller-Brown/TS1/Phon.xml b/examples/features/instanton/Rates/Muller-Brown/TS1/Phon.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/TS1/Phon.xml rename to examples/features/instanton/Rates/Muller-Brown/TS1/Phon.xml diff --git a/examples/pes/instanton/Muller-Brown/TS1/init.xyz b/examples/features/instanton/Rates/Muller-Brown/TS1/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/TS1/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/TS1/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/TS1/input.xml b/examples/features/instanton/Rates/Muller-Brown/TS1/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/TS1/input.xml rename to examples/features/instanton/Rates/Muller-Brown/TS1/input.xml diff --git a/examples/pes/instanton/Muller-Brown/TS1/max.xyz b/examples/features/instanton/Rates/Muller-Brown/TS1/max.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/TS1/max.xyz rename to examples/features/instanton/Rates/Muller-Brown/TS1/max.xyz diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc/hessian.dat b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc/hessian.dat similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc/hessian.dat rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc/hessian.dat diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc/init.xyz b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc/input.xml b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc/input.xml rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc/input.xml diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc_max/hessian.dat b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_max/hessian.dat similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc_max/hessian.dat rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_max/hessian.dat diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc_max/init.xyz b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_max/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc_max/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_max/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc_max/input.xml b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_max/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc_max/input.xml rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_max/input.xml diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc_non_uniform_discret/coefficients.dat b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/coefficients.dat similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc_non_uniform_discret/coefficients.dat rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/coefficients.dat diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc_non_uniform_discret/init.xyz b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc_non_uniform_discret/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/0.3Tc_non_uniform_discret/input.xml b/examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/0.3Tc_non_uniform_discret/input.xml rename to examples/features/instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/input.xml diff --git a/examples/features/instanton/Rates/Muller-Brown/instanton/README.md b/examples/features/instanton/Rates/Muller-Brown/instanton/README.md new file mode 100644 index 000000000..2699e02c9 --- /dev/null +++ b/examples/features/instanton/Rates/Muller-Brown/instanton/README.md @@ -0,0 +1,4 @@ + +0.3Tc: vanilla instanton optimization at 0.3 Tc (with Tc=cross over temperature) +0.3Tc_max : instanton optimization at T=03.Tc evaluation replicas the differ in energy and position beyond given values +0.3Tc_non_uniform_discret: instanton optimization that uses non uniform discretization diff --git a/examples/pes/instanton/Muller-Brown/min1/init.xyz b/examples/features/instanton/Rates/Muller-Brown/minima/min1/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/min1/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/minima/min1/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/min1/input.xml b/examples/features/instanton/Rates/Muller-Brown/minima/min1/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/min1/input.xml rename to examples/features/instanton/Rates/Muller-Brown/minima/min1/input.xml diff --git a/examples/pes/instanton/Muller-Brown/min2/init.xyz b/examples/features/instanton/Rates/Muller-Brown/minima/min2/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/min2/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/minima/min2/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/min2/input.xml b/examples/features/instanton/Rates/Muller-Brown/minima/min2/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/min2/input.xml rename to examples/features/instanton/Rates/Muller-Brown/minima/min2/input.xml diff --git a/examples/pes/instanton/Muller-Brown/min3/init.xyz b/examples/features/instanton/Rates/Muller-Brown/minima/min3/init.xyz similarity index 100% rename from examples/pes/instanton/Muller-Brown/min3/init.xyz rename to examples/features/instanton/Rates/Muller-Brown/minima/min3/init.xyz diff --git a/examples/pes/instanton/Muller-Brown/min3/input.xml b/examples/features/instanton/Rates/Muller-Brown/minima/min3/input.xml similarity index 100% rename from examples/pes/instanton/Muller-Brown/min3/input.xml rename to examples/features/instanton/Rates/Muller-Brown/minima/min3/input.xml diff --git a/examples/features/instanton/Rates/README.md b/examples/features/instanton/Rates/README.md new file mode 100644 index 000000000..99960e6f4 --- /dev/null +++ b/examples/features/instanton/Rates/README.md @@ -0,0 +1,4 @@ +Ring-polymer instanton optimization +================================================= + +Double_well_1D_vanilla: vanilla instanton optimization for 1D double well diff --git a/examples/features/instanton/Tunneling_splitting/water_dimer/README.md b/examples/features/instanton/Tunneling_splitting/water_dimer/README.md new file mode 100644 index 000000000..6262d4be2 --- /dev/null +++ b/examples/features/instanton/Tunneling_splitting/water_dimer/README.md @@ -0,0 +1,7 @@ +Ring-polymer instanton optimization +================================================= + +water_dimer_instanton_opt: instanton optimization for tun. split calculation +water_dimer_TS: transition state optimization +water_dimer_minimum: geometry optimization +water_dimer_minimum-freq: frequency calculation for geometry optimization diff --git a/examples/pes/qtip4pf/tun-splitting/TS/init.xyz b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_TS/init.xyz similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/TS/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_TS/init.xyz diff --git a/examples/pes/qtip4pf/tun-splitting/TS/input.xml b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_TS/input.xml similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/TS/input.xml rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_TS/input.xml diff --git a/examples/pes/qtip4pf/tun-splitting/instanton/32-lbfgs/hessian.dat b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/hessian.dat similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/instanton/32-lbfgs/hessian.dat rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/hessian.dat diff --git a/examples/pes/qtip4pf/tun-splitting/instanton/32-lbfgs/init.xyz b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/init.xyz similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/instanton/32-lbfgs/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/init.xyz diff --git a/examples/pes/qtip4pf/tun-splitting/instanton/32-lbfgs/input.xml b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/input.xml similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/instanton/32-lbfgs/input.xml rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/input.xml diff --git a/examples/pes/qtip4pf/tun-splitting/instanton/32/hessian.dat b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/hessian.dat similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/instanton/32/hessian.dat rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/hessian.dat diff --git a/examples/pes/qtip4pf/tun-splitting/instanton/32/init.xyz b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/init.xyz similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/instanton/32/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/init.xyz diff --git a/examples/pes/qtip4pf/tun-splitting/instanton/32/input.xml b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/input.xml similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/instanton/32/input.xml rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/input.xml diff --git a/examples/pes/qtip4pf/tun-splitting/min-freq/init.xyz b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/init.xyz similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/min-freq/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/init.xyz diff --git a/examples/MBPOL/splitting/min-freq/input.xml b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/input.xml similarity index 100% rename from examples/MBPOL/splitting/min-freq/input.xml rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/input.xml diff --git a/examples/pes/qtip4pf/tun-splitting/min/init.xyz b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/init.xyz similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/min/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/init.xyz diff --git a/examples/pes/qtip4pf/tun-splitting/min/input.xml b/examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/input.xml similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/min/input.xml rename to examples/features/instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/input.xml diff --git a/examples/features/instanton/Tunneling_splitting/water_trimer/README.md b/examples/features/instanton/Tunneling_splitting/water_trimer/README.md new file mode 100644 index 000000000..9cba8148f --- /dev/null +++ b/examples/features/instanton/Tunneling_splitting/water_trimer/README.md @@ -0,0 +1,7 @@ +Ring-polymer instanton optimization +================================================= + +water_trimer_instanton_opt: instanton optimization for tun. split calculation +water_trimer_TS: transition state optimization +water_trimer_minimum: geometry optimization +water_trimer_minimum-freq: frequency calculation for geometry optimization diff --git a/examples/MBPOL/splitting/TS/TS.xyz b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_TS/TS.xyz similarity index 100% rename from examples/MBPOL/splitting/TS/TS.xyz rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_TS/TS.xyz diff --git a/examples/MBPOL/splitting/TS/input.xml b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_TS/input.xml similarity index 100% rename from examples/MBPOL/splitting/TS/input.xml rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_TS/input.xml diff --git a/examples/MBPOL/splitting/instanton/32-lbfgs/test_settings.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_TS/test_settings.dat similarity index 100% rename from examples/MBPOL/splitting/instanton/32-lbfgs/test_settings.dat rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_TS/test_settings.dat diff --git a/examples/MBPOL/splitting/instanton/32-lbfgs/hessian.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/hessian.dat similarity index 100% rename from examples/MBPOL/splitting/instanton/32-lbfgs/hessian.dat rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/hessian.dat diff --git a/examples/MBPOL/splitting/instanton/32-lbfgs/init.xyz b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/init.xyz similarity index 100% rename from examples/MBPOL/splitting/instanton/32-lbfgs/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/init.xyz diff --git a/examples/MBPOL/splitting/instanton/32-lbfgs/input.xml b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/input.xml similarity index 100% rename from examples/MBPOL/splitting/instanton/32-lbfgs/input.xml rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/input.xml diff --git a/examples/fhi-aims/zundel/test_settings.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat similarity index 51% rename from examples/fhi-aims/zundel/test_settings.dat rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat index 78fbbb3f0..99ed82725 100644 --- a/examples/fhi-aims/zundel/test_settings.dat +++ b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat @@ -1,3 +1,4 @@ #Settings file for automatic test -driver_model zundel +driver_code fortran +driver_model qtip4pf nsteps 10 diff --git a/examples/MBPOL/splitting/instanton/32/hessian.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/hessian.dat similarity index 100% rename from examples/MBPOL/splitting/instanton/32/hessian.dat rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/hessian.dat diff --git a/examples/MBPOL/splitting/instanton/32/init.xyz b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/init.xyz similarity index 100% rename from examples/MBPOL/splitting/instanton/32/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/init.xyz diff --git a/examples/MBPOL/splitting/instanton/32/input.xml b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/input.xml similarity index 100% rename from examples/MBPOL/splitting/instanton/32/input.xml rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/input.xml diff --git a/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/test_settings.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/test_settings.dat new file mode 100644 index 000000000..99ed82725 --- /dev/null +++ b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/test_settings.dat @@ -0,0 +1,4 @@ +#Settings file for automatic test +driver_code fortran +driver_model qtip4pf +nsteps 10 diff --git a/examples/MBPOL/splitting/min-freq/init.xyz b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/init.xyz similarity index 100% rename from examples/MBPOL/splitting/min-freq/init.xyz rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/init.xyz diff --git a/examples/pes/qtip4pf/tun-splitting/min-freq/input.xml b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/input.xml similarity index 100% rename from examples/pes/qtip4pf/tun-splitting/min-freq/input.xml rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/input.xml diff --git a/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/test_settings.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/test_settings.dat new file mode 100644 index 000000000..99ed82725 --- /dev/null +++ b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/test_settings.dat @@ -0,0 +1,4 @@ +#Settings file for automatic test +driver_code fortran +driver_model qtip4pf +nsteps 10 diff --git a/examples/MBPOL/splitting/min/input.xml b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/input.xml similarity index 100% rename from examples/MBPOL/splitting/min/input.xml rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/input.xml diff --git a/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/test_settings.dat b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/test_settings.dat new file mode 100644 index 000000000..99ed82725 --- /dev/null +++ b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/test_settings.dat @@ -0,0 +1,4 @@ +#Settings file for automatic test +driver_code fortran +driver_model qtip4pf +nsteps 10 diff --git a/examples/MBPOL/splitting/min/trimer.xyz b/examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/trimer.xyz similarity index 100% rename from examples/MBPOL/splitting/min/trimer.xyz rename to examples/features/instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/trimer.xyz diff --git a/examples/features/metadynamics/README.md b/examples/features/metadynamics/README.md new file mode 100644 index 000000000..304627ac1 --- /dev/null +++ b/examples/features/metadynamics/README.md @@ -0,0 +1,10 @@ +Metadynamics calculations using PLUMED +====================================== + +These examples can be run using the Zundel PES implemented in the i-pi driver, + +```bash +i-pi--driver -u -h zundel -m zundel +``` + +However, they require having PLUMED libraries and Python bindings in the appropriate system paths. diff --git a/examples/features/metadynamics/zundel-metad/h5o2+.xyz b/examples/features/metadynamics/zundel-metad/h5o2+.xyz new file mode 120000 index 000000000..12c06742d --- /dev/null +++ b/examples/features/metadynamics/zundel-metad/h5o2+.xyz @@ -0,0 +1 @@ +../../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/features/metadynamics/zundel-metad/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/zundel-metad/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/features/metadynamics/zundel-metad/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/features/metadynamics/zundel-metad/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/zundel-metad/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/features/metadynamics/zundel-metad/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/plumed/zundel-metad/input.xml b/examples/features/metadynamics/zundel-metad/input.xml similarity index 100% rename from examples/plumed/zundel-metad/input.xml rename to examples/features/metadynamics/zundel-metad/input.xml diff --git a/examples/plumed/zundel-metad/plumed/plumed.dat b/examples/features/metadynamics/zundel-metad/plumed/plumed.dat similarity index 100% rename from examples/plumed/zundel-metad/plumed/plumed.dat rename to examples/features/metadynamics/zundel-metad/plumed/plumed.dat diff --git a/examples/features/metadynamics/zundel-remd-metad/h5o2+.xyz b/examples/features/metadynamics/zundel-remd-metad/h5o2+.xyz new file mode 120000 index 000000000..12c06742d --- /dev/null +++ b/examples/features/metadynamics/zundel-remd-metad/h5o2+.xyz @@ -0,0 +1 @@ +../../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/features/metadynamics/zundel-remd-metad/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/zundel-remd-metad/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/features/metadynamics/zundel-remd-metad/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/features/metadynamics/zundel-remd-metad/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/zundel-remd-metad/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/features/metadynamics/zundel-remd-metad/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/plumed/zundel-remd-metad/input.xml b/examples/features/metadynamics/zundel-remd-metad/input.xml similarity index 100% rename from examples/plumed/zundel-remd-metad/input.xml rename to examples/features/metadynamics/zundel-remd-metad/input.xml diff --git a/examples/plumed/zundel-remd-metad/plumed-200K/plumed.dat b/examples/features/metadynamics/zundel-remd-metad/plumed-200K/plumed.dat similarity index 100% rename from examples/plumed/zundel-remd-metad/plumed-200K/plumed.dat rename to examples/features/metadynamics/zundel-remd-metad/plumed-200K/plumed.dat diff --git a/examples/plumed/zundel-remd-metad/plumed-250K/plumed.dat b/examples/features/metadynamics/zundel-remd-metad/plumed-250K/plumed.dat similarity index 100% rename from examples/plumed/zundel-remd-metad/plumed-250K/plumed.dat rename to examples/features/metadynamics/zundel-remd-metad/plumed-250K/plumed.dat diff --git a/examples/plumed/zundel-remd-metad/plumed-320K/plumed.dat b/examples/features/metadynamics/zundel-remd-metad/plumed-320K/plumed.dat similarity index 100% rename from examples/plumed/zundel-remd-metad/plumed-320K/plumed.dat rename to examples/features/metadynamics/zundel-remd-metad/plumed-320K/plumed.dat diff --git a/examples/features/metadynamics/zundel-wte/h5o2+.xyz b/examples/features/metadynamics/zundel-wte/h5o2+.xyz new file mode 120000 index 000000000..12c06742d --- /dev/null +++ b/examples/features/metadynamics/zundel-wte/h5o2+.xyz @@ -0,0 +1 @@ +../../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/features/metadynamics/zundel-wte/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/zundel-wte/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/features/metadynamics/zundel-wte/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/features/metadynamics/zundel-wte/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/zundel-wte/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/features/metadynamics/zundel-wte/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/plumed/zundel-wte/input.xml b/examples/features/metadynamics/zundel-wte/input.xml similarity index 100% rename from examples/plumed/zundel-wte/input.xml rename to examples/features/metadynamics/zundel-wte/input.xml diff --git a/examples/plumed/zundel-wte/plumed/plumed.dat b/examples/features/metadynamics/zundel-wte/plumed/plumed.dat similarity index 100% rename from examples/plumed/zundel-wte/plumed/plumed.dat rename to examples/features/metadynamics/zundel-wte/plumed/plumed.dat diff --git a/examples/lammps/h2o-scphonons/data.lmp b/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/lammps/h2o-scphonons/data.lmp rename to examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/data.lmp diff --git a/examples/lammps/h2o-fdphonons/in.lmp b/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/lammps/h2o-fdphonons/in.lmp rename to examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/in.lmp diff --git a/examples/lammps/h2o-enmfdphonons/init.xyz b/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/init.xyz similarity index 100% rename from examples/lammps/h2o-enmfdphonons/init.xyz rename to examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/init.xyz diff --git a/examples/lammps/h2o-fdphonons/input.xml b/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/lammps/h2o-fdphonons/input.xml rename to examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/input.xml diff --git a/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/run.sh b/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/phonons/FD-NormalModes/lammps_h2o_molecule/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/lammps/paracetamol-phonons/data.lmp b/examples/features/phonons/FD-Phonons/lammps_paracetamol/data.lmp similarity index 100% rename from examples/lammps/paracetamol-phonons/data.lmp rename to examples/features/phonons/FD-Phonons/lammps_paracetamol/data.lmp diff --git a/examples/lammps/paracetamol-phonons/in.lmp b/examples/features/phonons/FD-Phonons/lammps_paracetamol/in.lmp similarity index 100% rename from examples/lammps/paracetamol-phonons/in.lmp rename to examples/features/phonons/FD-Phonons/lammps_paracetamol/in.lmp diff --git a/examples/lammps/paracetamol-phonons/init.xyz b/examples/features/phonons/FD-Phonons/lammps_paracetamol/init.xyz similarity index 100% rename from examples/lammps/paracetamol-phonons/init.xyz rename to examples/features/phonons/FD-Phonons/lammps_paracetamol/init.xyz diff --git a/examples/lammps/paracetamol-phonons/input.xml b/examples/features/phonons/FD-Phonons/lammps_paracetamol/input.xml similarity index 100% rename from examples/lammps/paracetamol-phonons/input.xml rename to examples/features/phonons/FD-Phonons/lammps_paracetamol/input.xml diff --git a/examples/features/phonons/FD-Phonons/lammps_paracetamol/run.sh b/examples/features/phonons/FD-Phonons/lammps_paracetamol/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/phonons/FD-Phonons/lammps_paracetamol/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/phonons/README.md b/examples/features/phonons/README.md new file mode 100644 index 000000000..1ee0f7b06 --- /dev/null +++ b/examples/features/phonons/README.md @@ -0,0 +1,6 @@ +Harmonic Calculations +================================================= + +FD-Phonons: Displaces every degree of freedom by +/- epsilon. Performs finite-difference of forces to estimate the (3N-3, 3N-3) Hessian and estimates phonons for a solid with N atoms. +FD-NormalModes: Displaces every degree of freedom by +/- epsilon. Performs finite-difference of forces to estimate the (3N-5/6, 3N-5/6) Hessian and estimates the normalmodes of a molecule with N atoms. +eNMFD-NormalModes: Requires a trail Hessian as input. Displaces every normal mode coordinate by +/- epsilon, where epsilon is calculated from an input energy estimate. Performs finite-difference of forces to estimate the (3N-5/6, 3N-5/6) Hessian and estimates the normalmodes of a molecule with N atoms. diff --git a/examples/lammps/h2o-enmfdphonons/data.dynmat b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat similarity index 100% rename from examples/lammps/h2o-enmfdphonons/data.dynmat rename to examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat diff --git a/examples/lammps/h2o-vscf/data.lmp b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp similarity index 100% rename from examples/lammps/h2o-vscf/data.lmp rename to examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp diff --git a/examples/lammps/h2o-enmfdphonons/in.lmp b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp similarity index 100% rename from examples/lammps/h2o-enmfdphonons/in.lmp rename to examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp diff --git a/examples/lammps/h2o-fdphonons/init.xyz b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz similarity index 100% rename from examples/lammps/h2o-fdphonons/init.xyz rename to examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz diff --git a/examples/lammps/h2o-enmfdphonons/input.xml b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/input.xml similarity index 100% rename from examples/lammps/h2o-enmfdphonons/input.xml rename to examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/input.xml diff --git a/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/run.sh b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/run.sh new file mode 100644 index 000000000..802f8e4b6 --- /dev/null +++ b/examples/features/phonons/eNMFD-NormalModes/lammps_h2o-molecule/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +lmp=lmp_mpi +sleep_time=10 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" +sleep ${sleep_time} + +${lmp} < in.lmp > /dev/null & +echo "# LAMMPS is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/replay/README.md b/examples/features/replay/README.md new file mode 100644 index 000000000..56491a427 --- /dev/null +++ b/examples/features/replay/README.md @@ -0,0 +1,7 @@ +Replay functionality +================================================= + +This functionality allows to go over a trajectory and obtain properties. +Possible applications: + - compute forces and energies with a different client to the one use to obtain the trajectory + - compute properties that are computationally more demanding that forces every n amount of steps (instead of every step) . diff --git a/examples/ffdebye/replay_with_many_beads/data.hessian b/examples/features/replay/replay_with_many_beads/data.hessian similarity index 100% rename from examples/ffdebye/replay_with_many_beads/data.hessian rename to examples/features/replay/replay_with_many_beads/data.hessian diff --git a/examples/ffdebye/replay_with_many_beads/data.ref b/examples/features/replay/replay_with_many_beads/data.ref similarity index 100% rename from examples/ffdebye/replay_with_many_beads/data.ref rename to examples/features/replay/replay_with_many_beads/data.ref diff --git a/examples/ffdebye/replay_with_many_beads/init.xyz b/examples/features/replay/replay_with_many_beads/init.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/init.xyz rename to examples/features/replay/replay_with_many_beads/init.xyz diff --git a/examples/ffdebye/replay_with_many_beads/input.xml b/examples/features/replay/replay_with_many_beads/input.xml similarity index 100% rename from examples/ffdebye/replay_with_many_beads/input.xml rename to examples/features/replay/replay_with_many_beads/input.xml diff --git a/examples/ffdebye/replay_with_many_beads/traj.pos_0.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_0.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/traj.pos_0.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_0.xyz diff --git a/examples/ffdebye/replay_with_many_beads/traj.pos_1.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_1.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/traj.pos_1.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_1.xyz diff --git a/examples/ffdebye/replay_with_many_beads/traj.pos_2.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_2.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/traj.pos_2.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_2.xyz diff --git a/examples/ffdebye/replay_with_many_beads/traj.pos_3.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_3.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/traj.pos_3.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_3.xyz diff --git a/examples/ffdebye/replay_with_many_beads/traj.pos_4.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_4.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/traj.pos_4.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_4.xyz diff --git a/examples/ffdebye/replay_with_many_beads/traj.pos_5.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_5.xyz similarity index 100% rename from examples/ffdebye/replay_with_many_beads/traj.pos_5.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_5.xyz diff --git a/examples/fhi-aims/Makefile b/examples/fhi-aims/Makefile deleted file mode 100644 index a3f87c0a9..000000000 --- a/examples/fhi-aims/Makefile +++ /dev/null @@ -1,31 +0,0 @@ -# Makefile for the FHI-AIMS examples -# -# This file is part of i-PI. -# i-PI Copyright (C) 2014-2015 i-PI developers -# See the "licenses" directory for full license information. - -.PHONY: all zundel h2o-npt clean -all: zundel h2o-npt - -AIMS:=aims.x -IPI:=i-pi - -define run_aims - for i in `seq 1 $1`; do \ - mkdir -p run_$$i; cp $2_control.in run_$$i/control.in; cp $2_geometry.in run_$$i/geometry.in; cd run_$$i; \ - $(AIMS) > aims.out & cd ..; \ - done; -endef - -zundel: - cd zundel; $(IPI) input.xml & sleep 3; \ - $(call run_aims,3,aims) \ - wait - -h2o-npt: - cd h2o-npt; $(IPI) input.xml & sleep 3; \ - $(call run_aims,1,aims) \ - wait - -clean: - rm -rf */*simulation* */*.log */run_* */*RESTART* */EXIT diff --git a/examples/fhi-aims/h2o-npt/init.pdb b/examples/fhi-aims/h2o-npt/init.pdb deleted file mode 100644 index 8f0f96447..000000000 --- a/examples/fhi-aims/h2o-npt/init.pdb +++ /dev/null @@ -1,51 +0,0 @@ -TITLE cell{angstrom} Traj: positions{angstrom} Step: 163 Bead: 0 -CRYST1 7.187 7.187 7.187 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 2.016 -3.772 3.260 0.00 0.00 0 -ATOM 2 H 1 1 2.196 -3.152 4.057 0.00 0.00 0 -ATOM 3 H 1 1 1.047 -3.781 3.082 0.00 0.00 0 -ATOM 4 O 1 1 -0.620 2.217 2.078 0.00 0.00 0 -ATOM 5 H 1 1 -0.705 1.964 1.148 0.00 0.00 0 -ATOM 6 H 1 1 -1.381 2.697 2.448 0.00 0.00 0 -ATOM 7 O 1 1 3.364 1.324 2.528 0.00 0.00 0 -ATOM 8 H 1 1 2.885 2.188 2.888 0.00 0.00 0 -ATOM 9 H 1 1 3.477 1.762 1.634 0.00 0.00 0 -ATOM 10 O 1 1 -2.412 -0.608 -3.616 0.00 0.00 0 -ATOM 11 H 1 1 -1.590 -0.233 -3.255 0.00 0.00 0 -ATOM 12 H 1 1 -2.956 0.151 -3.943 0.00 0.00 0 -ATOM 13 O 1 1 -2.194 3.713 3.655 0.00 0.00 0 -ATOM 14 H 1 1 -3.019 3.885 4.241 0.00 0.00 0 -ATOM 15 H 1 1 -1.403 4.001 4.227 0.00 0.00 0 -ATOM 16 O 1 1 2.995 -0.410 -0.055 0.00 0.00 0 -ATOM 17 H 1 1 3.620 -0.802 0.658 0.00 0.00 0 -ATOM 18 H 1 1 2.037 -0.912 0.184 0.00 0.00 0 -ATOM 19 O 1 1 3.325 -4.105 0.461 0.00 0.00 0 -ATOM 20 H 1 1 2.412 -3.748 0.361 0.00 0.00 0 -ATOM 21 H 1 1 3.616 -4.380 -0.440 0.00 0.00 0 -ATOM 22 O 1 1 -0.978 -1.145 -0.483 0.00 0.00 0 -ATOM 23 H 1 1 -1.226 -0.211 -0.615 0.00 0.00 0 -ATOM 24 H 1 1 -1.631 -1.564 0.229 0.00 0.00 0 -ATOM 25 O 1 1 4.547 -1.922 1.245 0.00 0.00 0 -ATOM 26 H 1 1 4.895 -2.001 2.204 0.00 0.00 0 -ATOM 27 H 1 1 4.202 -2.844 1.042 0.00 0.00 0 -ATOM 28 O 1 1 1.040 2.123 6.082 0.00 0.00 0 -ATOM 29 H 1 1 0.409 1.502 5.627 0.00 0.00 0 -ATOM 30 H 1 1 1.841 2.085 5.490 0.00 0.00 0 -ATOM 31 O 1 1 3.035 -1.843 -2.273 0.00 0.00 0 -ATOM 32 H 1 1 2.896 -1.337 -1.404 0.00 0.00 0 -ATOM 33 H 1 1 3.911 -1.340 -2.818 0.00 0.00 0 -ATOM 34 O 1 1 1.174 -1.852 0.703 0.00 0.00 0 -ATOM 35 H 1 1 1.252 -1.597 1.663 0.00 0.00 0 -ATOM 36 H 1 1 0.241 -1.557 0.491 0.00 0.00 0 -ATOM 37 O 1 1 -0.020 -2.843 -2.109 0.00 0.00 0 -ATOM 38 H 1 1 0.258 -3.473 -1.453 0.00 0.00 0 -ATOM 39 H 1 1 -0.265 -2.007 -1.645 0.00 0.00 0 -ATOM 40 O 1 1 3.567 1.573 -1.650 0.00 0.00 0 -ATOM 41 H 1 1 4.187 1.202 -2.283 0.00 0.00 0 -ATOM 42 H 1 1 3.196 0.787 -1.030 0.00 0.00 0 -ATOM 43 O 1 1 1.620 -0.532 3.011 0.00 0.00 0 -ATOM 44 H 1 1 2.084 -1.037 3.690 0.00 0.00 0 -ATOM 45 H 1 1 2.218 0.228 2.667 0.00 0.00 0 -ATOM 46 O 1 1 -0.390 0.535 4.312 0.00 0.00 0 -ATOM 47 H 1 1 0.474 0.174 3.948 0.00 0.00 0 -ATOM 48 H 1 1 -0.499 1.184 3.466 0.00 0.00 0 -END diff --git a/examples/hpc-jobs/README.md b/examples/hpc-jobs/README.md new file mode 100644 index 000000000..eefb55ac5 --- /dev/null +++ b/examples/hpc-jobs/README.md @@ -0,0 +1,17 @@ +i-PI on HPC +=========== + +This folder gives examples of setup to run i-PI on high-performance computing systems. +Running on HPC tends to be a sore point with i-PI, because one has to handle both +the driver code (which is the one usually consuming serious CPU resources), i-PI +(which is usually inexpensive, but still has to run somewhere) and the communication, +that may depend on the network setup on the cluster. + +You may get some ideas on the difficulties involved in the +[distributed execution section](https://ipi-code.org/i-pi/user-guide.html#distributed-execution) +of the manual. This folder is meant to provide examples of submission scripts +that can help you set up calculations on a typical HPC environment. +You will probably have to make several adjustments to compensate for the quirks +of your setup: if you succeed and think that your script could help others, you +are encouraged to contribute it. + diff --git a/examples/hpc-jobs/slurm-multi-node/README.md b/examples/hpc-jobs/slurm-multi-node/README.md new file mode 100644 index 000000000..32a7000ec --- /dev/null +++ b/examples/hpc-jobs/slurm-multi-node/README.md @@ -0,0 +1,86 @@ +Multi-node SLURM setup +======================= + +This folder provides an example of how to set up an i-PI calculation to run +on a multiple nodes using the SLURM queue manager. The simulation is just a PIMD +run for the Zundel cation, and hardly needs HPC resources, but it illustrates +the mechanism and provides a template for more substantial calculations. + +The defining feature for this setup is that calculations are shared across +multiple nodes, and communication happens using TCP/IP sockets. + +While these scripts should run on a basic SLURM queue setup, keep in mind that +you may have to customize them to use them in your own case - from setting the +appropriate environment variables, to changing the number of cores per job. +If you need particular workarounds to make it function on your system, feel +free to open an issue so we can perhaps cover more use cases. + +The i-PI run +------------ + +The basic i-PI execution is not dissimilar to running in a normal setting: +`i-pi` is launched, and then several instances of the force driver +(in this case the FORTRAN `i-pi-driver`) are executed so that they can +connect. Everything is run in the background, and then the process waits +for all the spawned runs to terminate. + +```bash +i-pi input.xml & +sleep 5 +for nbead in `seq 1 8`; do + i-pi-driver -a slurm-one-node -m zundel -u -v & +done +wait +``` + +Note the `sleep 5` command, that waits 5 seconds to ensure that i-PI has the +time to load and to open the socket before the drivers start connecting. + +SLURM script +------------ + +The `job.sh` script contains an example on how to run this job +in the most basic setting: i-PI runs for just one time, and there is +no naming conflict between the socket used by this job and other jobs +potentially running on the same node. + +In this case, the only additional commands are those used to set up +the SLURM job, and the `srun` call prepended to the different commands, +which dispatches the jobs to the compute node. + +The main caveat here is that i-PI should end *before* the allocated time +finishes. To do that, it is important to add the `` block +inside `input.xml`, specifying a number of seconds that is smaller than +the time requested to SLURM, so that the calculation can be terminated +gracefully even if it has not ended: in this case i-PI will write a +`RESTART` file that can be used to continue the run. + +Advanced SLURM script +--------------------- + +The `job.sh` script script contains an example on how to run this job, +attempting to cover some of the possible issues that can arise when running +on an HPC system. + +As for the single-node example, it is important to ensure that i-PI +finishes and saves restart files *before* the allocated time +finishes. To do that, it is important to add the `` block +inside `input.xml`, specifying a number of seconds that is smaller than +the time requested to SLURM. + +Besides a somewhat complicated set up of the SLURM job, which depends +on the parallelization script for the driver, the main additional issue +here is the need to determine the hostname that will be associated with +the i-PI instance. + +The script does that by simulating running i-PI, either on the head node +or by launching a separate srun calculation, and patching up the various +input files and command lines to use the correct address. Temporary files +are created using a UUID to avoid conflicts. + +Furthermore, the script also checks if a `RESTART` file is found, and in +that case restarts the calculation, after having adjusted the setup. +There are good chances this will not work at the first attempt, because +SLURM installations tend to be set up very differently. +Remember to always run a test with a dummy potential before setting up a +complicated SLURM setup that burns serious CPU time. diff --git a/examples/hpc-jobs/slurm-multi-node/h5o2+.xyz b/examples/hpc-jobs/slurm-multi-node/h5o2+.xyz new file mode 120000 index 000000000..3fa75563d --- /dev/null +++ b/examples/hpc-jobs/slurm-multi-node/h5o2+.xyz @@ -0,0 +1 @@ +../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/fhi-aims/zundel/h5o2.dms4B.coeff.com.dat b/examples/hpc-jobs/slurm-multi-node/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/fhi-aims/zundel/h5o2.dms4B.coeff.com.dat rename to examples/hpc-jobs/slurm-multi-node/h5o2.dms4B.coeff.com.dat diff --git a/examples/fhi-aims/zundel/h5o2.pes4B.coeff.dat b/examples/hpc-jobs/slurm-multi-node/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/fhi-aims/zundel/h5o2.pes4B.coeff.dat rename to examples/hpc-jobs/slurm-multi-node/h5o2.pes4B.coeff.dat diff --git a/examples/hpc-jobs/slurm-multi-node/input.xml b/examples/hpc-jobs/slurm-multi-node/input.xml new file mode 100644 index 000000000..93b5d9815 --- /dev/null +++ b/examples/hpc-jobs/slurm-multi-node/input.xml @@ -0,0 +1,44 @@ + + + 1.00000000e-02 + 4 + 6.000000e+00 + 12345 +
hostname
+ + 3400 + 400 + + positions{angstrom} + x_centroid{angstrom} + x_centroid + v_centroid + [ step, time, conserved, temperature{kelvin}, kinetic_cv, + potential, kinetic_cv(H), kinetic_cv(O) ] + + + 18885 + + + + + + + h5o2+.xyz + + [ 25.29166, 0, 0, 0, 25.29166, 0, 0, 0, 25.29166 ] + + + + 300.0 + + + + 0.25 + + 100 + + + + + diff --git a/examples/hpc-jobs/slurm-multi-node/job.sh b/examples/hpc-jobs/slurm-multi-node/job.sh new file mode 100644 index 000000000..a6f1ec5bc --- /dev/null +++ b/examples/hpc-jobs/slurm-multi-node/job.sh @@ -0,0 +1,104 @@ +#!/bin/bash +################################################################ +## ******** EXAMPLE SLURM SUBMISSION SCRIPT FOR I-PI ******** ## +################################################################ + +## These are the usual SLURM specs, not specifically i-PI related +#SBATCH -t 01:00:00 +## ^^^ N.B. the job must last a couple of minutes longer +## than the setting inside input.xml + +#SBATCH -N 5 +#SBATCH -n 360 +#SBATCH --exclusive +## ^^^ N.B. this is a silly setup, in most cases you'd want to run +## highly parallel jobs on each node, while here we have a crazy-cheap +## (and serial) driver. + +##SBATCH --mem-per-cpu=500MB +## It is good to fix the memory per process, as on some systems +## otherwise the first driver reserves all the RAM + +## Needed since SLURM 22.05 so that srun picks up the right # of CPUs +export SRUN_CPUS_PER_TASK=1 + +## ******* Here starts the actual submission script ******* + +## We assume i-pi (and the driver code) are in the path, otherwise +## you have to set this environment variable +IPI_PATH= + +## Input file +IPI_INPUT=input.xml + +## Driver command +IPI_DRIVER="i-pi-driver -a HOSTNAME -p PORT -m zundel -v" +## Input file for the driver. Here it is not used, but is still processed to +## demonstrate the dynamical assignment of the hostname +DRIVER_INPUT=driver.in + +## Determines the address of the Unix-domain socket used in the input +IPI_SRUN=0 # set to 1 if you need to run i-PI on a separate host + +if [ -z $IPI_SRUN ]; then + IPI_ADDRESS=$(hostname) # fetches the hostname i-PI will run on +else + IPI_ADDRESS=$(srun -n 1 -N 1 hostname) # fetches the hostname i-PI will run on +fi + +echo "Running on $IPI_ADDRESS" +IPI_PORT=$(grep '' $IPI_INPUT | sed 's/[^>]*>[[:space:]]*//; s/[[:space:]]*<.*//') + +## We create a UUID to make sure there are no name clashes with other processes, +## or with previous failed runs that left socket files behind +IPI_UUID=$(uuidgen) + +## ..and we update the restart file, or create a temporary input that uses this ID +if [ -e RESTART ]; then + sed -i "s/address>[^<].*
$IPI_ADDRESS [^<].* $IPI_ADDRESS ${IPI_INPUT}-${IPI_UUID} +fi + +## here you may have to update the command-line, or the input driver files +IPI_DRIVER=${IPI_DRIVER//HOSTNAME/$IPI_ADDRESS} +IPI_DRIVER=${IPI_DRIVER//PORT/$IPI_PORT} + +if [ -e $DRIVER_INPUT ]; then + ## You may have to adjust the input if the address name is used also + ## for something else + sed "s/HOSTNAME/$IPI_ADDRESS/; s/PORT/$IPI_PORT/;" $DRIVER_INPUT > ${DRIVER_INPUT}-${IPI_UUID} + IPI_DRIVER=${IPI_DRIVER//$DRIVER_INPUT/${DRIVER_INPUT}-${IPI_UUID}} +fi + +export PATH=$PATH:${IPI_PATH}/bin + +## (Re-)launches i-PI +if [ -e RESTART ]; then + echo "Restarting i-PI simulation" + if [ -z $IPI_SRUN ]; then + i-pi RESTART >> log.ipi & + else + srun -n 1 -N 1 i-pi RESTART >> log.ipi & + fi +else + echo "Launching i-PI simulation" + if [ -z $IPI_SRUN ]; then + i-pi ${IPI_INPUT}-${IPI_UUID} &> log.ipi & + else + srun -n 1 -N 1 i-pi ${IPI_INPUT}-${IPI_UUID} &> log.ipi & + fi +fi + +## Gives a few seconds to allow the server to open the Unix socket +## For *very* complicated simulations you may need to increase a bit +sleep 5; + +## Launches the driver code +for nbead in `seq 1 4`; do + echo "Launching driver ID: $nbead" + srun -n 1 -N 1 $IPI_DRIVER &> log.driver.$nbead & +done + +## Waits for all jobs to be finished +wait diff --git a/examples/hpc-jobs/slurm-single-node/README.md b/examples/hpc-jobs/slurm-single-node/README.md new file mode 100644 index 000000000..6df67ebcb --- /dev/null +++ b/examples/hpc-jobs/slurm-single-node/README.md @@ -0,0 +1,76 @@ +Single-node SLURM setup +======================= + +This folder provides an example of how to set up an i-PI calculation to run +on a single node using the SLURM queue manager. The simulation is just a PIMD +run for the Zundel cation, and hardly needs HPC resources, but it illustrates +the mechanism and provides a template for more substantial calculations. + +The defining feature for this setup is that communication happens using +unix-domain sockets, which are a shared-memory inter-process communication +mechanism, and so require all the jobs to run on the same node. + +While these scripts should run on a basic SLURM queue setup, keep in mind that +you may have to customize them to use them in your own case - from setting the +appropriate environment variables, to changing the number of cores per job. +If you need particular workarounds to make it function on your system, feel +free to open an issue so we can perhaps cover more use cases. + +The i-PI run +------------ + +The basic i-PI execution is not dissimilar to running in a normal setting: +`i-pi` is launched, and then several instances of the force driver +(in this case the FORTRAN `i-pi-driver`) are executed so that they can +connect. Everything is run in the background, and then the process waits +for all the spawned runs to terminate. + +```bash +i-pi input.xml & +sleep 5 +for nbead in `seq 1 8`; do + i-pi-driver -a slurm-one-node -m zundel -u -v & +done +wait +``` + +Note the `sleep 5` command, that waits 5 seconds to ensure that i-PI has the +time to load and to open the socket before the drivers start connecting. + +Simple SLURM script +------------------- + +The `job_base.sh` script contains an example on how to run this job +in the most basic setting: i-PI runs for just one time, and there is +no naming conflict between the socket used by this job and other jobs +potentially running on the same node. + +In this case, the only additional commands are those used to set up +the SLURM job, and the `srun` call prepended to the different commands, +which dispatches the jobs to the compute node. + +The main caveat here is that i-PI should end *before* the allocated time +finishes. To do that, it is important to add the `` block +inside `input.xml`, specifying a number of seconds that is smaller than +the time requested to SLURM, so that the calculation can be terminated +gracefully even if it has not ended: in this case i-PI will write a +`RESTART` file that can be used to continue the run. + +Advanced SLURM script +--------------------- + +The `job_advanced.sh` script attempts to cover some of the possible +issues that can arise when running on an HPC system. This somewhat +obfuscates the workflow, so it is good to first make sure that +the basic version works smoothly. + +In particular, this script takes care of: + +1. Restarting automatically the calculation if a `RESTART` file is found +2. Renaming the socket address to be a UUID, to avoid potential conflicts + with previous or concurrent runs + +This means one can run calculations that do not finish in a single run, but +are executed in a chain. Remember to always run a test with a dummy potential +before setting up a complicated SLURM setup that burns serious CPU time. + diff --git a/examples/hpc-jobs/slurm-single-node/driver.in b/examples/hpc-jobs/slurm-single-node/driver.in new file mode 100644 index 000000000..73152b3c7 --- /dev/null +++ b/examples/hpc-jobs/slurm-single-node/driver.in @@ -0,0 +1,2 @@ +# This is a dummy input - the example uses i-pi-driver that does not need a separate input fi.e +ipi_address slurm-one-node diff --git a/examples/hpc-jobs/slurm-single-node/h5o2+.xyz b/examples/hpc-jobs/slurm-single-node/h5o2+.xyz new file mode 120000 index 000000000..3fa75563d --- /dev/null +++ b/examples/hpc-jobs/slurm-single-node/h5o2+.xyz @@ -0,0 +1 @@ +../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/pes/neb/h5o2.dms4B.coeff.com.dat b/examples/hpc-jobs/slurm-single-node/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/pes/neb/h5o2.dms4B.coeff.com.dat rename to examples/hpc-jobs/slurm-single-node/h5o2.dms4B.coeff.com.dat diff --git a/examples/pes/neb/h5o2.pes4B.coeff.dat b/examples/hpc-jobs/slurm-single-node/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/pes/neb/h5o2.pes4B.coeff.dat rename to examples/hpc-jobs/slurm-single-node/h5o2.pes4B.coeff.dat diff --git a/examples/hpc-jobs/slurm-single-node/input.xml b/examples/hpc-jobs/slurm-single-node/input.xml new file mode 100644 index 000000000..84e4400ec --- /dev/null +++ b/examples/hpc-jobs/slurm-single-node/input.xml @@ -0,0 +1,43 @@ + + + 1.00000000e-02 + 4 + 6.000000e+00 +
slurm-one-node
+ + 3400 + 400 + + positions{angstrom} + x_centroid{angstrom} + x_centroid + v_centroid + [ step, time, conserved, temperature{kelvin}, kinetic_cv, + potential, kinetic_cv(H), kinetic_cv(O) ] + + + 18885 + + + + + + + h5o2+.xyz + + [ 25.29166, 0, 0, 0, 25.29166, 0, 0, 0, 25.29166 ] + + + + 300.0 + + + + 0.25 + + 100 + + + + + diff --git a/examples/hpc-jobs/slurm-single-node/job_advanced.sh b/examples/hpc-jobs/slurm-single-node/job_advanced.sh new file mode 100644 index 000000000..a6f8a8af8 --- /dev/null +++ b/examples/hpc-jobs/slurm-single-node/job_advanced.sh @@ -0,0 +1,83 @@ +#!/bin/bash +################################################################ +## ******** EXAMPLE SLURM SUBMISSION SCRIPT FOR I-PI ******** ## +################################################################ + +## These are the usual SLURM specs, not specifically i-PI related +#SBATCH -t 01:00:00 +## ^^^ N.B. the job must last a couple of minutes longer +## than the setting inside input.xml + +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=9 +#SBATCH --cpus-per-task=1 +## ^^^ N.B. it is important that all jobs are allocated to the same +## node because Unix domain sockets use the filesystem + +#SBATCH --mem-per-cpu=1GB +## It is good to fix the memory per process, as on some systems +## otherwise the first driver reserves all the RAM + +## Needed since SLURM 22.05 so that srun picks up just one CPU per task +export SRUN_CPUS_PER_TASK=1 + +## ******* Here starts the actual submission script ******* + +## We assume i-pi (and the driver code) are in the path, otherwise +## you have to set this environment variable +IPI_PATH= + +## Input file +IPI_INPUT=input.xml + +## Driver command +IPI_DRIVER="i-pi-driver -a slurm-one-node -m zundel -u -v" +DRIVER_INPUT=driver.in # ignored for the example + +## Determines the address of the Unix-domain socket used in the input +IPI_ADDRESS=$(grep '
' $IPI_INPUT | sed 's/[^>]*>[[:space:]]*//; s/[[:space:]]*<.*//') + +## We create a UUID to make sure there are no name clashes with other processes, +## or with previous failed runs that left socket files behind +IPI_UUID=$(uuidgen) + +## ..and we update the restart file, or create a temporary input that uses this ID +if [ -e RESTART ]; then + sed -i "s/address>[^<].*
$IPI_UUID [^<].* $IPI_UUID ${IPI_INPUT}-${IPI_UUID} +fi + +## here you may have to update the command-line, or the input driver files +IPI_DRIVER=${IPI_DRIVER//$IPI_ADDRESS/$IPI_UUID} + +if [ -e $DRIVER_INPUT ]; then + ## You may have to adjust the input if the address name is used also + ## for something else + sed "s/$IPI_ADDRESS/$IPI_UUID/" $DRIVER_INPUT > ${DRIVER_INPUT}-${IPI_UUID} + IPI_DRIVER=${IPI_DRIVER//$DRIVER_INPUT/${DRIVER_INPUT}-${IPI_UUID}} +fi + +export PATH=$PATH:${IPI_PATH}/bin + +## (Re-)launches i-PI +if [ -e RESTART ]; then + echo "Restarting i-PI simulation" + srun -n 1 i-pi RESTART >> log.ipi & +else + echo "Launching i-PI simulation" + srun -n 1 i-pi ${IPI_INPUT}-${IPI_UUID} &> log.ipi & +fi + +## Gives a few seconds to allow the server to open the Unix socket +## For *very* complicated simulations you may need to increase a bit +sleep 5; + +## Launches the driver code +for nbead in `seq 1 8`; do + echo "Launching driver ID: $nbead" + srun -n 1 $IPI_DRIVER &> log.driver.$nbead & +done + +## Waits for all jobs to be finished +wait diff --git a/examples/hpc-jobs/slurm-single-node/job_base.sh b/examples/hpc-jobs/slurm-single-node/job_base.sh new file mode 100644 index 000000000..71483a80f --- /dev/null +++ b/examples/hpc-jobs/slurm-single-node/job_base.sh @@ -0,0 +1,53 @@ +#!/bin/bash + +################################################################ +## ******** EXAMPLE SLURM SUBMISSION SCRIPT FOR I-PI ******** ## +################################################################ + +## These are the usual SLURM specs, not specifically i-PI related +#SBATCH -t 01:00:00 +## ^^^ N.B. the job must last a couple of minutes longer +## than the setting inside input.xml + +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=9 +#SBATCH --cpus-per-task=1 +## ^^^ N.B. it is important that all jobs are allocated to the same +## node because Unix domain sockets use the filesystem + +#SBATCH --mem-per-cpu=1GB +## It is good to fix the memory per process, as on some systems +## otherwise the first driver reserves all the RAM + +## Needed since SLURM 22.05 so that srun picks up just one CPU per task +export SRUN_CPUS_PER_TASK=1 + + +## ******* Here starts the actual submission script ******* + +## We assume i-pi (and the driver code) are in the path, otherwise +## you have to set this environment variable +IPI_PATH= + +## Input file +IPI_INPUT=input.xml + +## Driver command +IPI_DRIVER="i-pi-driver -a slurm-one-node -m zundel -u -v" + +export PATH=$PATH:${IPI_PATH}/bin + +## Launches i-PI +srun -n 1 i-pi $IPI_INPUT &> log.ipi & + +## Gives a few seconds to allow the server to open the Unix socket +## For *very* complicated simulations you may need to increase a bit +sleep 5; + +## Launches the driver code +for nbead in `seq 1 8`; do + srun -n 1 $IPI_DRIVER &> log.driver.$nbead & +done + +## Waits for all jobs to be finished +wait diff --git a/examples/hpc-jobs/slurm/sl-rpc/CH.airebo b/examples/hpc-jobs/slurm/sl-rpc/CH.airebo new file mode 100755 index 000000000..c89077194 --- /dev/null +++ b/examples/hpc-jobs/slurm/sl-rpc/CH.airebo @@ -0,0 +1,37595 @@ +# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000) +# AIREBO Brenner/Stuart potential +# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, +# "A reactive potential for hydrocarbons with intermolecular interactions", +# J. Chem. Phys. 112 (2000) 6472-6486. + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960832605 Q_CC +0.3407757282257080 Q_CH +0.370 Q_HH +4.746539060659529 alpha_CC +4.102549828548784 alpha_CH +3.536 alpha_HH +10953.54416216992 A_CC +149.940987228812 A_CH +31.6731 A_HH +12388.79197798375 BIJc_CC1 +17.56740646508968 BIJc_CC2 +30.71493208065162 BIJc_CC3 +32.35518665873256 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +28.2297 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.720452312717397 Beta_CC1 +1.433213249951261 Beta_CC2 +1.382691250599169 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.708 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 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0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 diff --git a/examples/slurm/sl-rpc/README b/examples/hpc-jobs/slurm/sl-rpc/README.md similarity index 79% rename from examples/slurm/sl-rpc/README rename to examples/hpc-jobs/slurm/sl-rpc/README.md index ef5558fd0..e28dccf8c 100644 --- a/examples/slurm/sl-rpc/README +++ b/examples/hpc-jobs/slurm/sl-rpc/README.md @@ -1,4 +1,4 @@ -This example is based on the lammps/benz-graph-slc/, +This example is based on examples/demos/Spatially_localized_RPC which requires multiple clients to be connected to the same i-PI instance. Here we launch i-PI and Lammps instances in the same Slurm script. diff --git a/examples/hpc-jobs/slurm/sl-rpc/beads/data.part b/examples/hpc-jobs/slurm/sl-rpc/beads/data.part new file mode 100755 index 000000000..537533f49 --- /dev/null +++ b/examples/hpc-jobs/slurm/sl-rpc/beads/data.part @@ -0,0 +1,35 @@ +LAMMPS Description + + 12 atoms + 0 bonds + 0 angles + 0 dihedrals + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + + 0 17.1404 xlo xhi + 0 19.792 ylo yhi + 0 30.00000 zlo zhi + +Masses + + 1 12.0110 + 2 1.0080 + +Atoms + +1 2 8.43090 -7.64856 3.08149 +2 1 7.88729 -8.59708 3.13791 +3 1 6.49669 -8.60046 3.17688 +4 2 5.94591 -7.65476 3.15118 +5 1 5.80584 -9.80579 3.24864 +6 2 4.71157 -9.80845 3.27940 +7 1 6.50544 -11.00776 3.28138 +8 2 5.96179 -11.95622 3.33785 +9 1 7.89602 -11.00436 3.24246 +10 2 8.44654 -11.95016 3.26834 +11 1 8.58690 -9.79905 3.17069 +12 2 9.68114 -9.79632 3.14005 diff --git a/examples/slurm/sl-rpc/beads/in.template.lmp b/examples/hpc-jobs/slurm/sl-rpc/beads/in.template.lmp similarity index 100% rename from examples/slurm/sl-rpc/beads/in.template.lmp rename to examples/hpc-jobs/slurm/sl-rpc/beads/in.template.lmp diff --git a/examples/hpc-jobs/slurm/sl-rpc/contracted/data.part b/examples/hpc-jobs/slurm/sl-rpc/contracted/data.part new file mode 100755 index 000000000..537533f49 --- /dev/null +++ b/examples/hpc-jobs/slurm/sl-rpc/contracted/data.part @@ -0,0 +1,35 @@ +LAMMPS Description + + 12 atoms + 0 bonds + 0 angles + 0 dihedrals + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + + 0 17.1404 xlo xhi + 0 19.792 ylo yhi + 0 30.00000 zlo zhi + +Masses + + 1 12.0110 + 2 1.0080 + +Atoms + +1 2 8.43090 -7.64856 3.08149 +2 1 7.88729 -8.59708 3.13791 +3 1 6.49669 -8.60046 3.17688 +4 2 5.94591 -7.65476 3.15118 +5 1 5.80584 -9.80579 3.24864 +6 2 4.71157 -9.80845 3.27940 +7 1 6.50544 -11.00776 3.28138 +8 2 5.96179 -11.95622 3.33785 +9 1 7.89602 -11.00436 3.24246 +10 2 8.44654 -11.95016 3.26834 +11 1 8.58690 -9.79905 3.17069 +12 2 9.68114 -9.79632 3.14005 diff --git a/examples/slurm/sl-rpc/contracted/in.template.lmp b/examples/hpc-jobs/slurm/sl-rpc/contracted/in.template.lmp similarity index 100% rename from examples/slurm/sl-rpc/contracted/in.template.lmp rename to examples/hpc-jobs/slurm/sl-rpc/contracted/in.template.lmp diff --git a/examples/hpc-jobs/slurm/sl-rpc/full-sys/data.full b/examples/hpc-jobs/slurm/sl-rpc/full-sys/data.full new file mode 100755 index 000000000..20b278ac2 --- /dev/null +++ b/examples/hpc-jobs/slurm/sl-rpc/full-sys/data.full @@ -0,0 +1,163 @@ +LAMMPS Description + + 140 atoms + 0 bonds + 0 angles + 0 dihedrals + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + + 0 17.1404 xlo xhi + 0 19.792 ylo yhi + 0 30.00000 zlo zhi + +Masses + + 1 12.0110 + 2 1.0080 + +Atoms + +1 1 4.28590 -9.91741 -0.04100 +2 1 5.74916 -9.87790 -0.02660 +3 1 3.56174 -11.14109 -0.01050 +4 1 6.43046 -11.13204 0.12710 +5 1 4.27208 -7.38432 -0.10310 +6 1 5.74733 -7.40388 -0.06810 +7 1 3.59244 -8.68230 -0.13840 +8 1 6.43286 -8.63181 -0.06960 +9 1 4.28948 -4.89031 -0.01650 +10 1 5.72999 -4.90573 -0.02870 +11 1 3.60045 -6.13639 -0.06950 +12 1 6.45250 -6.17099 -0.01360 +13 1 4.30450 -2.41303 0.10950 +14 1 5.71414 -2.47991 0.20830 +15 1 3.59320 -3.67852 -0.05520 +16 1 6.43691 -3.73365 0.11710 +17 1 8.57028 -9.89600 0.00000 +18 1 10.01777 -9.90025 -0.09090 +19 1 7.90885 -11.11431 0.10150 +20 1 10.69749 -11.13635 -0.03110 +21 1 8.61210 -7.39092 -0.15720 +22 1 10.03227 -7.41348 -0.07280 +23 1 7.90273 -8.62926 -0.13790 +24 1 10.71703 -8.67134 -0.09350 +25 1 8.59361 -4.96104 -0.03330 +26 1 10.02886 -4.92024 -0.07320 +27 1 7.88122 -6.15953 0.02190 +28 1 10.73370 -6.14502 -0.10220 +29 1 8.56187 -2.45370 0.02690 +30 1 9.99799 -2.46506 -0.04980 +31 1 7.87599 -3.71515 0.00800 +32 1 10.68543 -3.68536 -0.16010 +33 1 12.85600 -9.91741 -0.04100 +34 1 14.31926 -9.87790 -0.02660 +35 1 12.13184 -11.14109 -0.01050 +36 1 15.00056 -11.13204 0.12710 +37 1 12.84218 -7.38432 -0.10310 +38 1 14.31743 -7.40388 -0.06810 +39 1 12.16254 -8.68230 -0.13840 +40 1 15.00296 -8.63181 -0.06960 +41 1 12.85958 -4.89031 -0.01650 +42 1 14.30009 -4.90573 -0.02870 +43 1 12.17055 -6.13639 -0.06950 +44 1 15.02260 -6.17099 -0.01360 +45 1 12.87460 -2.41303 0.10950 +46 1 14.28424 -2.47991 0.20830 +47 1 12.16330 -3.67852 -0.05520 +48 1 15.00701 -3.73365 0.11710 +49 1 0.00000 -9.89600 0.00000 +50 1 1.44749 -9.90025 -0.09090 +51 1 -0.66143 -11.11431 0.10150 +52 1 2.12721 -11.13635 -0.03110 +53 1 0.04182 -7.39092 -0.15720 +54 1 1.46199 -7.41348 -0.07280 +55 1 -0.66755 -8.62926 -0.13790 +56 1 2.14675 -8.67134 -0.09350 +57 1 0.02333 -4.96104 -0.03330 +58 1 1.45858 -4.92024 -0.07320 +59 1 -0.68906 -6.15953 0.02190 +60 1 2.16342 -6.14502 -0.10220 +61 1 -0.00841 -2.45370 0.02690 +62 1 1.42771 -2.46506 -0.04980 +63 1 -0.69429 -3.71515 0.00800 +64 1 2.11515 -3.68536 -0.16010 +65 1 4.28590 -0.02141 -0.04100 +66 1 5.74916 0.01810 -0.02660 +67 1 3.56174 -1.24509 -0.01050 +68 1 6.43046 -1.23604 0.12710 +69 1 4.27208 -17.28032 -0.10310 +70 1 5.74733 -17.29988 -0.06810 +71 1 3.59244 -18.57830 -0.13840 +72 1 6.43286 -18.52781 -0.06960 +73 1 4.28948 -14.78631 -0.01650 +74 1 5.72999 -14.80173 -0.02870 +75 1 3.60045 -16.03239 -0.06950 +76 1 6.45250 -16.06699 -0.01360 +77 1 4.30450 -12.30903 0.10950 +78 1 5.71414 -12.37591 0.20830 +79 1 3.59320 -13.57452 -0.05520 +80 1 6.43691 -13.62965 0.11710 +81 1 8.57028 0.00000 0.00000 +82 1 10.01777 -0.00425 -0.09090 +83 1 7.90885 -1.21831 0.10150 +84 1 10.69749 -1.24035 -0.03110 +85 1 8.61210 -17.28692 -0.15720 +86 1 10.03227 -17.30948 -0.07280 +87 1 7.90273 -18.52526 -0.13790 +88 1 10.71703 -18.56733 -0.09350 +89 1 8.59361 -14.85704 -0.03330 +90 1 10.02886 -14.81624 -0.07320 +91 1 7.88122 -16.05553 0.02190 +92 1 10.73370 -16.04102 -0.10220 +93 1 8.56187 -12.34970 0.02690 +94 1 9.99799 -12.36106 -0.04980 +95 1 7.87599 -13.61115 0.00800 +96 1 10.68543 -13.58136 -0.16010 +97 1 12.85600 -0.02141 -0.04100 +98 1 14.31926 0.01810 -0.02660 +99 1 12.13184 -1.24509 -0.01050 +100 1 15.00056 -1.23604 0.12710 +101 1 12.84218 -17.28032 -0.10310 +102 1 14.31743 -17.29988 -0.06810 +103 1 12.16254 -18.57830 -0.13840 +104 1 15.00296 -18.52781 -0.06960 +105 1 12.85958 -14.78631 -0.01650 +106 1 14.30009 -14.80173 -0.02870 +107 1 12.17055 -16.03239 -0.06950 +108 1 15.02260 -16.06699 -0.01360 +109 1 12.87460 -12.30903 0.10950 +110 1 14.28424 -12.37591 0.20830 +111 1 12.16330 -13.57452 -0.05520 +112 1 15.00701 -13.62965 0.11710 +113 1 0.00000 0.00000 0.00000 +114 1 1.44749 -0.00425 -0.09090 +115 1 -0.66143 -1.21831 0.10150 +116 1 2.12721 -1.24035 -0.03110 +117 1 0.04182 -17.28692 -0.15720 +118 1 1.46199 -17.30948 -0.07280 +119 1 -0.66755 -18.52526 -0.13790 +120 1 2.14675 -18.56733 -0.09350 +121 1 0.02333 -14.85704 -0.03330 +122 1 1.45858 -14.81624 -0.07320 +123 1 -0.68906 -16.05553 0.02190 +124 1 2.16342 -16.04102 -0.10220 +125 1 -0.00841 -12.34970 0.02690 +126 1 1.42771 -12.36106 -0.04980 +127 1 -0.69429 -13.61115 0.00800 +128 1 2.11515 -13.58136 -0.16010 +129 2 8.43090 -7.64856 3.08149 +130 1 7.88729 -8.59708 3.13791 +131 1 6.49669 -8.60046 3.17688 +132 2 5.94591 -7.65476 3.15118 +133 1 5.80584 -9.80579 3.24864 +134 2 4.71157 -9.80845 3.27940 +135 1 6.50544 -11.00776 3.28138 +136 2 5.96179 -11.95622 3.33785 +137 1 7.89602 -11.00436 3.24246 +138 2 8.44654 -11.95016 3.26834 +139 1 8.58690 -9.79905 3.17069 +140 2 9.68114 -9.79632 3.14005 diff --git a/examples/slurm/sl-rpc/full-sys/in.template.lmp b/examples/hpc-jobs/slurm/sl-rpc/full-sys/in.template.lmp similarity index 100% rename from examples/slurm/sl-rpc/full-sys/in.template.lmp rename to examples/hpc-jobs/slurm/sl-rpc/full-sys/in.template.lmp diff --git a/examples/slurm/sl-rpc/init.xyz b/examples/hpc-jobs/slurm/sl-rpc/init.xyz similarity index 100% rename from examples/slurm/sl-rpc/init.xyz rename to examples/hpc-jobs/slurm/sl-rpc/init.xyz diff --git a/examples/slurm/sl-rpc/input.template-inet.xml b/examples/hpc-jobs/slurm/sl-rpc/input.template-inet.xml similarity index 100% rename from examples/slurm/sl-rpc/input.template-inet.xml rename to examples/hpc-jobs/slurm/sl-rpc/input.template-inet.xml diff --git a/examples/slurm/sl-rpc/input.unix.xml b/examples/hpc-jobs/slurm/sl-rpc/input.unix.xml similarity index 100% rename from examples/slurm/sl-rpc/input.unix.xml rename to examples/hpc-jobs/slurm/sl-rpc/input.unix.xml diff --git a/examples/slurm/sl-rpc/slurm.sh b/examples/hpc-jobs/slurm/sl-rpc/slurm.sh similarity index 100% rename from examples/slurm/sl-rpc/slurm.sh rename to examples/hpc-jobs/slurm/sl-rpc/slurm.sh diff --git a/examples/ffsgdml/molecules/benzene.xyz b/examples/init_files/benzene.xyz similarity index 100% rename from examples/ffsgdml/molecules/benzene.xyz rename to examples/init_files/benzene.xyz diff --git a/examples/init_files/h2o.xyz b/examples/init_files/h2o_3.xyz similarity index 100% rename from examples/init_files/h2o.xyz rename to examples/init_files/h2o_3.xyz diff --git a/examples/init_files/h2o_48.xyz b/examples/init_files/h2o_48.xyz new file mode 100644 index 000000000..91d91047b --- /dev/null +++ b/examples/init_files/h2o_48.xyz @@ -0,0 +1,50 @@ +48 +# CELL(abcABC): 12.42 12.42 12.42 90.0 90.0 90.0 Step: 25 Bead: 0 positions{angstrom} cell{angstrom} +O 3.872004510000000 -4.707724090000000 5.510320190000000 +H 4.390891550000000 -5.364676000000000 6.035861020000000 +H 3.285568480000000 -4.264329910000000 6.156825540000000 +O -3.490378140000000 1.775809650000000 4.299540520000000 +H -3.370791440000000 0.801610170000000 4.357486250000000 +H -3.529558660000000 2.058740850000000 5.247298240000000 +O 4.553202630000000 2.918706420000000 5.349826340000000 +H 3.615207670000000 3.260333540000000 5.525129800000000 +H 4.459019180000000 2.601508380000000 4.430126670000000 +O -2.525688170000000 -0.141569350000000 -3.469945430000000 +H -2.066320900000000 0.417865370000000 -2.855435130000000 +H -1.862082120000000 -0.818961260000000 -3.919454570000000 +O -3.749537710000000 4.692767620000000 5.592643740000000 +H -4.680768970000000 4.876838210000000 5.833326340000000 +H -3.941659210000000 4.628834720000000 4.597336770000000 +O 5.658530240000000 -0.078542110000000 2.318970680000000 +H 6.362266540000000 -0.564129230000000 2.858640190000000 +H 6.193048950000000 0.723502340000000 2.010826590000000 +O 4.012381080000000 -5.587481020000000 -0.364838060000000 +H 3.202430250000000 -5.501931670000000 0.349912350000000 +H 3.847507240000000 -4.865025040000000 -0.958872910000000 +O -2.684959890000000 -3.121220590000000 -1.234802480000000 +H -3.063842770000000 -2.375047450000000 -1.775050280000000 +H -2.158241510000000 -2.581656690000000 -0.650412980000000 +O 5.480233670000000 -3.213615420000000 3.060315130000000 +H 4.645308020000000 -3.235066650000000 3.533505200000000 +H 5.148169040000000 -2.990402700000000 2.091331960000000 +O 1.948979970000000 3.846197610000000 5.791124340000000 +H 1.478863360000000 2.974749800000000 5.658155440000000 +H 2.077614780000000 3.913783790000000 6.789942260000000 +O 4.046026230000000 -3.854662180000000 -3.037669660000000 +H 3.160630940000000 -3.739388940000000 -3.514670850000000 +H 4.368641380000000 -2.949191330000000 -2.828740120000000 +O 1.955963850000000 -1.843134050000000 1.053409580000000 +H 1.508492950000000 -2.409044500000000 1.722060920000000 +H 1.539746520000000 -2.070982460000000 0.095598460000000 +O 0.797153120000000 -5.696810720000000 -4.968268870000000 +H 1.577143910000000 -6.302733420000000 -4.846479890000000 +H 0.509361030000000 -5.787932870000000 -5.890666960000000 +O 4.865700720000000 3.735418800000000 -3.226412300000000 +H 4.530114650000000 2.820106980000000 -3.252092600000000 +H 5.361336230000000 3.935394760000000 -2.390887020000000 +O 2.971650360000000 -1.637001510000000 5.153319840000000 +H 3.770622730000000 -1.963772060000000 5.609282490000000 +H 3.244072680000000 -0.776986060000000 4.652006150000000 +O -0.100847910000000 1.878079650000000 5.755411150000000 +H 0.152631790000000 0.992803570000000 6.133158680000000 +H -0.061326970000000 1.699766400000000 4.757431510000000 diff --git a/examples/librascal/h5o2+.xyz b/examples/init_files/h5o2+.xyz similarity index 100% rename from examples/librascal/h5o2+.xyz rename to examples/init_files/h5o2+.xyz diff --git a/examples/lammps/h2o-cavmd/water_216_photons.xyz b/examples/init_files/water_216_photons.xyz similarity index 100% rename from examples/lammps/h2o-cavmd/water_216_photons.xyz rename to examples/init_files/water_216_photons.xyz diff --git a/examples/lammps/h2o-multi/init.pdb b/examples/init_files/water_32.pdb similarity index 100% rename from examples/lammps/h2o-multi/init.pdb rename to examples/init_files/water_32.pdb diff --git a/examples/lammps/h2o-alchemical/data.lmp b/examples/init_files/water_32_data.lmp similarity index 100% rename from examples/lammps/h2o-alchemical/data.lmp rename to examples/init_files/water_32_data.lmp diff --git a/examples/cp2k/npt-piglet/init.xyz b/examples/init_files/water_64.xyz similarity index 100% rename from examples/cp2k/npt-piglet/init.xyz rename to examples/init_files/water_64.xyz diff --git a/examples/ffdmd/zundel/init.xyz b/examples/init_files/zundel.xyz similarity index 100% rename from examples/ffdmd/zundel/init.xyz rename to examples/init_files/zundel.xyz diff --git a/examples/lammps/NaCl-cellopt/init.xyz b/examples/lammps/NaCl-cellopt/init.xyz deleted file mode 100644 index bc0695e40..000000000 --- a/examples/lammps/NaCl-cellopt/init.xyz +++ /dev/null @@ -1,4 +0,0 @@ -2 - -Na 0. 0. 0. -Cl 0. 0. 2.3608000000 diff --git a/examples/lammps/h2o-alchemical/input.xml b/examples/lammps/h2o-alchemical/input.xml deleted file mode 100644 index e1bfdfcb7..000000000 --- a/examples/lammps/h2o-alchemical/input.xml +++ /dev/null @@ -1,41 +0,0 @@ - - - [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, kinetic_td, potential, pressure_cv{megapascal}, spring ] - positions{angstrom} - - 10000 - - 32345 - - -
h2o-alchemical
- - - - init.pdb - 2000 - - - - - - - - - 10 - - 0.25 - - - - - [ H, D ] - 10 - - - - - 1000 - - - diff --git a/examples/lammps/h2o-imf/h2o_box.xyz b/examples/lammps/h2o-imf/h2o_box.xyz deleted file mode 120000 index 246657671..000000000 --- a/examples/lammps/h2o-imf/h2o_box.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/h2o_box.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-pimd+sc+rpc/water_216.xyz b/examples/lammps/h2o-pimd+sc+rpc/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-pimd+sc+rpc/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/water_216.xyz b/examples/lammps/h2o-pimd+sc+rpc_open/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-pimd+sc+rpc_open/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-pimd+sc/water_216.xyz b/examples/lammps/h2o-pimd+sc/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-pimd+sc/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-pimd.1/water_216.xyz b/examples/lammps/h2o-pimd.1/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-pimd.1/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-pimd.4-cayley/water_216.xyz b/examples/lammps/h2o-pimd.4-cayley/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-pimd.4-cayley/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-pimd.4/water_216.xyz b/examples/lammps/h2o-pimd.4/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-pimd.4/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-scphonons/h2o_box.xyz b/examples/lammps/h2o-scphonons/h2o_box.xyz deleted file mode 120000 index 246657671..000000000 --- a/examples/lammps/h2o-scphonons/h2o_box.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/h2o_box.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-trpmd/water_216.xyz b/examples/lammps/h2o-trpmd/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/h2o-trpmd/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/h2o-vscf/h2o_box.xyz b/examples/lammps/h2o-vscf/h2o_box.xyz deleted file mode 120000 index 246657671..000000000 --- a/examples/lammps/h2o-vscf/h2o_box.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/h2o_box.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npzt-multi/ice_96.xyz b/examples/lammps/ice-npzt-multi/ice_96.xyz deleted file mode 120000 index f9e95a8f5..000000000 --- a/examples/lammps/ice-npzt-multi/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-npzt/ice_96.xyz b/examples/lammps/ice-npzt/ice_96.xyz deleted file mode 120000 index f9e95a8f5..000000000 --- a/examples/lammps/ice-npzt/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-nst/ice_96.xyz b/examples/lammps/ice-nst/ice_96.xyz deleted file mode 120000 index f9e95a8f5..000000000 --- a/examples/lammps/ice-nst/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/ice-ramp-melt/ice_96.xyz b/examples/lammps/ice-ramp-melt/ice_96.xyz deleted file mode 120000 index f9e95a8f5..000000000 --- a/examples/lammps/ice-ramp-melt/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/lammps/isof-vapor/water_216.xyz b/examples/lammps/isof-vapor/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/isof-vapor/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/lammps/isof-water/water_216.xyz b/examples/lammps/isof-water/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/lammps/isof-water/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/librascal/BaTiO3_cubic_3x3x3.xyz b/examples/librascal/BaTiO3_cubic_3x3x3.xyz deleted file mode 100644 index 2167e5ca2..000000000 --- a/examples/librascal/BaTiO3_cubic_3x3x3.xyz +++ /dev/null @@ -1,137 +0,0 @@ -135 -# CELL(abcABC): 12.106749 12.106749 12.106749 90.0 90.0 90.0 cell{angstrom} positions{angstrom} -Ba 0.000000 0.000000 0.000000 -Ba 0.000000 0.000000 4.035583 -Ba 0.000000 0.000000 8.071166 -Ba 0.000000 4.035583 0.000000 -Ba 0.000000 4.035583 4.035583 -Ba 0.000000 4.035583 8.071166 -Ba 0.000000 8.071166 0.000000 -Ba 0.000000 8.071166 4.035583 -Ba 0.000000 8.071166 8.071166 -Ba 4.035583 0.000000 0.000000 -Ba 4.035583 0.000000 4.035583 -Ba 4.035583 0.000000 8.071166 -Ba 4.035583 4.035583 12.106749 -Ba 4.035583 4.035583 4.035583 -Ba 4.035583 4.035583 8.071166 -Ba 4.035583 8.071166 0.000000 -Ba 4.035583 8.071166 4.035583 -Ba 4.035583 8.071166 8.071166 -Ba 8.071166 0.000000 0.000000 -Ba 8.071166 0.000000 4.035583 -Ba 8.071166 0.000000 8.071166 -Ba 8.071166 4.035583 0.000000 -Ba 8.071166 4.035583 4.035583 -Ba 8.071166 4.035583 8.071166 -Ba 8.071166 8.071166 12.106749 -Ba 8.071166 8.071166 4.035583 -Ba 8.071166 8.071166 8.071166 -Ti 2.017792 2.017791 2.017792 -Ti 2.017792 2.017791 6.053375 -Ti 2.017792 2.017791 10.088957 -Ti 2.017792 6.053375 2.017792 -Ti 2.017792 6.053375 6.053375 -Ti 2.017792 6.053375 10.088957 -Ti 2.017792 10.088957 2.017792 -Ti 2.017792 10.088957 6.053375 -Ti 2.017792 10.088957 10.088957 -Ti 6.053375 2.017791 2.017792 -Ti 6.053375 2.017791 6.053375 -Ti 6.053375 2.017791 10.088957 -Ti 6.053375 6.053375 2.017792 -Ti 6.053375 6.053375 6.053375 -Ti 6.053375 6.053375 10.088957 -Ti 6.053375 10.088957 2.017792 -Ti 6.053375 10.088957 6.053375 -Ti 6.053375 10.088957 10.088957 -Ti 10.088957 2.017791 2.017792 -Ti 10.088957 2.017791 6.053375 -Ti 10.088957 2.017791 10.088957 -Ti 10.088957 6.053375 2.017792 -Ti 10.088957 6.053375 6.053375 -Ti 10.088957 6.053375 10.088957 -Ti 10.088958 10.088957 2.017792 -Ti 10.088958 10.088957 6.053375 -Ti 10.088958 10.088957 10.088958 -O 0.000000 2.017791 2.017791 -O 0.000000 2.017791 6.053375 -O 0.000000 2.017791 10.088957 -O 0.000000 6.053375 2.017792 -O 0.000000 6.053375 6.053374 -O 0.000000 6.053375 10.088957 -O 0.000000 10.088957 2.017792 -O 0.000000 10.088957 6.053375 -O 0.000000 10.088957 10.088957 -O 4.035583 2.017791 2.017792 -O 4.035583 2.017791 6.053374 -O 4.035583 2.017791 10.088957 -O 4.035583 6.053375 2.017792 -O 4.035583 6.053375 6.053375 -O 4.035583 6.053375 10.088957 -O 4.035583 10.088957 2.017792 -O 4.035583 10.088957 6.053375 -O 4.035583 10.088957 10.088957 -O 8.071166 2.017791 2.017792 -O 8.071166 2.017791 6.053375 -O 8.071166 2.017791 10.088957 -O 8.071166 6.053375 2.017792 -O 8.071166 6.053375 6.053375 -O 8.071166 6.053375 10.088957 -O 8.071166 10.088957 2.017792 -O 8.071166 10.088957 6.053374 -O 8.071166 10.088957 10.088958 -O 2.017791 0.000000 2.017791 -O 2.017791 0.000000 6.053375 -O 2.017791 0.000000 10.088957 -O 2.017792 4.035583 2.017792 -O 2.017792 4.035583 6.053374 -O 2.017792 4.035583 10.088957 -O 2.017792 8.071166 2.017792 -O 2.017792 8.071166 6.053375 -O 2.017792 8.071166 10.088957 -O 6.053375 0.000000 2.017792 -O 6.053375 0.000000 6.053374 -O 6.053375 0.000000 10.088957 -O 6.053375 4.035583 2.017792 -O 6.053375 4.035583 6.053375 -O 6.053375 4.035583 10.088957 -O 6.053374 8.071166 2.017792 -O 6.053374 8.071166 6.053375 -O 6.053374 8.071166 10.088957 -O 10.088957 0.000000 2.017792 -O 10.088957 0.000000 6.053375 -O 10.088957 0.000000 10.088957 -O 10.088957 4.035583 2.017792 -O 10.088957 4.035583 6.053375 -O 10.088957 4.035583 10.088957 -O 10.088958 8.071166 2.017792 -O 10.088958 8.071166 6.053374 -O 10.088958 8.071166 10.088958 -O 2.017792 2.017791 12.106749 -O 2.017792 2.017791 4.035583 -O 2.017792 2.017791 8.071166 -O 2.017792 6.053375 12.106749 -O 2.017792 6.053375 4.035583 -O 2.017792 6.053375 8.071166 -O 2.017792 10.088957 0.000000 -O 2.017792 10.088957 4.035583 -O 2.017792 10.088957 8.071166 -O 6.053375 2.017791 0.000000 -O 6.053375 2.017791 4.035583 -O 6.053375 2.017791 8.071166 -O 6.053375 6.053375 12.106749 -O 6.053375 6.053375 4.035583 -O 6.053375 6.053375 8.071166 -O 6.053375 10.088957 0.000000 -O 6.053375 10.088957 4.035583 -O 6.053375 10.088957 8.071166 -O 10.088957 2.017791 0.000000 -O 10.088957 2.017791 4.035583 -O 10.088957 2.017791 8.071166 -O 10.088957 6.053375 0.000000 -O 10.088957 6.053375 4.035583 -O 10.088957 6.053375 8.071166 -O 10.088958 10.088957 0.000000 -O 10.088958 10.088957 4.035583 -O 10.088958 10.088957 8.071166 diff --git a/examples/librascal/README.md b/examples/librascal/README.md deleted file mode 100644 index 6a9faae12..000000000 --- a/examples/librascal/README.md +++ /dev/null @@ -1,13 +0,0 @@ -Run a simulation of the Zundel cation using a ML potential based on -SOAP features and Gaussian processes/KRR. The potential is obtained -using https://github.com/cosmo-epfl/librascal for fitting, and a -dedicated interface to compute energy and forces, still using librascal. -The potential can be trained using an example in the librascal source -tree, or fetched as - -wget https://www.dropbox.com/s/rk4pddt5uctn0gy/zundel_model.json?dl=0 - -After having obtained the potential file, the example can be run as usual - -$ i-pi input.xml & -$ i-pi-py_driver -m rascal -a zundel -u -o zundel_model.json,h5o2+.extxyz diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20/ch4h.xyz b/examples/pes/instanton/ch4h-cbe-rate/instanton/20/ch4h.xyz deleted file mode 120000 index 106cdeec6..000000000 --- a/examples/pes/instanton/ch4h-cbe-rate/instanton/20/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/ch4h.xyz b/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/ch4h.xyz deleted file mode 120000 index 106cdeec6..000000000 --- a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_e/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/ch4h.xyz b/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/ch4h.xyz deleted file mode 120000 index 106cdeec6..000000000 --- a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_max_ms/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/ch4h.xyz b/examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/ch4h.xyz deleted file mode 120000 index 106cdeec6..000000000 --- a/examples/pes/instanton/ch4h-cbe-rate/instanton/20_non_uniform_discret/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/pes/pswater/combine-extras/h2o.xyz b/examples/pes/pswater/combine-extras/h2o.xyz deleted file mode 120000 index 8c6b1e710..000000000 --- a/examples/pes/pswater/combine-extras/h2o.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../init_files/h2o.xyz \ No newline at end of file diff --git a/examples/pes/pswater/committee-extras/h2o.xyz b/examples/pes/pswater/committee-extras/h2o.xyz deleted file mode 120000 index 8c6b1e710..000000000 --- a/examples/pes/pswater/committee-extras/h2o.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../init_files/h2o.xyz \ No newline at end of file diff --git a/examples/pes/pswater/contract-extras/h2o.xyz b/examples/pes/pswater/contract-extras/h2o.xyz deleted file mode 120000 index 8c6b1e710..000000000 --- a/examples/pes/pswater/contract-extras/h2o.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../init_files/h2o.xyz \ No newline at end of file diff --git a/examples/pes/pswater/nvt/h2o.xyz b/examples/pes/pswater/nvt/h2o.xyz deleted file mode 120000 index 8c6b1e710..000000000 --- a/examples/pes/pswater/nvt/h2o.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../init_files/h2o.xyz \ No newline at end of file diff --git a/examples/pes/zundel-remd-open/h5o2+.xyz b/examples/pes/zundel-remd-open/h5o2+.xyz deleted file mode 100644 index a2d2ed176..000000000 --- a/examples/pes/zundel-remd-open/h5o2+.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -# CELL(abcABC): 13.38377 13.38377 13.38377 90.00000 90.00000 90.00000 cell{angstrom} Traj: positions{angstrom} Step: 0 Bead: 10 - O 5.40450e-01 -9.74850e-01 -2.16580e-01 - O 2.92484e+00 -8.39252e-01 1.52397e-01 - H 1.83860e-01 -1.25804e+00 -1.07875e+00 - H 1.74329e+00 -9.09278e-01 -1.00395e-01 - H 3.29707e+00 -1.59324e+00 6.47253e-01 - H 3.53033e+00 -6.08138e-01 -5.76078e-01 - H 4.23316e-02 -1.94860e-01 9.22810e-02 diff --git a/examples/pes/zundel-remd-open/h5o2.dms4B.coeff.com.dat b/examples/pes/zundel-remd-open/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index c73f5e368..000000000 --- a/examples/pes/zundel-remd-open/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/pes/zundel-remd-open/h5o2.pes4B.coeff.dat b/examples/pes/zundel-remd-open/h5o2.pes4B.coeff.dat deleted file mode 120000 index c0b2cef23..000000000 --- a/examples/pes/zundel-remd-open/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel-remd/h5o2+.xyz b/examples/pes/zundel-remd/h5o2+.xyz deleted file mode 100644 index a2d2ed176..000000000 --- a/examples/pes/zundel-remd/h5o2+.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -# CELL(abcABC): 13.38377 13.38377 13.38377 90.00000 90.00000 90.00000 cell{angstrom} Traj: positions{angstrom} Step: 0 Bead: 10 - O 5.40450e-01 -9.74850e-01 -2.16580e-01 - O 2.92484e+00 -8.39252e-01 1.52397e-01 - H 1.83860e-01 -1.25804e+00 -1.07875e+00 - H 1.74329e+00 -9.09278e-01 -1.00395e-01 - H 3.29707e+00 -1.59324e+00 6.47253e-01 - H 3.53033e+00 -6.08138e-01 -5.76078e-01 - H 4.23316e-02 -1.94860e-01 9.22810e-02 diff --git a/examples/pes/zundel-remd/h5o2.dms4B.coeff.com.dat b/examples/pes/zundel-remd/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index c73f5e368..000000000 --- a/examples/pes/zundel-remd/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/pes/zundel-remd/h5o2.pes4B.coeff.dat b/examples/pes/zundel-remd/h5o2.pes4B.coeff.dat deleted file mode 120000 index c0b2cef23..000000000 --- a/examples/pes/zundel-remd/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel-systempart/h5o2.dms4B.coeff.com.dat b/examples/pes/zundel-systempart/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index c73f5e368..000000000 --- a/examples/pes/zundel-systempart/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/pes/zundel-systempart/h5o2.pes4B.coeff.dat b/examples/pes/zundel-systempart/h5o2.pes4B.coeff.dat deleted file mode 120000 index c0b2cef23..000000000 --- a/examples/pes/zundel-systempart/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel/h5o2.dms4B.coeff.com.dat b/examples/pes/zundel/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index c73f5e368..000000000 --- a/examples/pes/zundel/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/pes/zundel/h5o2.pes4B.coeff.dat b/examples/pes/zundel/h5o2.pes4B.coeff.dat deleted file mode 120000 index c0b2cef23..000000000 --- a/examples/pes/zundel/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel/init.xyz b/examples/pes/zundel/init.xyz deleted file mode 100644 index 15936ba1d..000000000 --- a/examples/pes/zundel/init.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -# - O 0.54044984 -0.97485007 -0.21657970 - O 2.92484146 -0.83925223 0.15239669 - H 0.18385954 -1.25804198 -1.07875142 - H 1.74328720 -0.90927800 -0.10039502 - H 3.29706729 -1.59324218 0.64725255 - H 3.53032937 -0.60813812 -0.57607828 - H 0.04233158 -0.19485993 0.09228101 diff --git a/examples/plumed/README.md b/examples/plumed/README.md deleted file mode 100644 index 2c011d523..000000000 --- a/examples/plumed/README.md +++ /dev/null @@ -1,4 +0,0 @@ -These examples must be run using the Zundel PES implemented in the i-pi driver, -$ i-pi-driver -u -h zundel -m zundel -and having PLUMED libraries and Python bindings in the appropriate system paths. - diff --git a/examples/plumed/zundel-metad/h5o2+.xyz b/examples/plumed/zundel-metad/h5o2+.xyz deleted file mode 100644 index a2d2ed176..000000000 --- a/examples/plumed/zundel-metad/h5o2+.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -# CELL(abcABC): 13.38377 13.38377 13.38377 90.00000 90.00000 90.00000 cell{angstrom} Traj: positions{angstrom} Step: 0 Bead: 10 - O 5.40450e-01 -9.74850e-01 -2.16580e-01 - O 2.92484e+00 -8.39252e-01 1.52397e-01 - H 1.83860e-01 -1.25804e+00 -1.07875e+00 - H 1.74329e+00 -9.09278e-01 -1.00395e-01 - H 3.29707e+00 -1.59324e+00 6.47253e-01 - H 3.53033e+00 -6.08138e-01 -5.76078e-01 - H 4.23316e-02 -1.94860e-01 9.22810e-02 diff --git a/examples/plumed/zundel-metad/h5o2.dms4B.coeff.com.dat b/examples/plumed/zundel-metad/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index c73f5e368..000000000 --- a/examples/plumed/zundel-metad/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/plumed/zundel-metad/h5o2.pes4B.coeff.dat b/examples/plumed/zundel-metad/h5o2.pes4B.coeff.dat deleted file mode 120000 index c0b2cef23..000000000 --- a/examples/plumed/zundel-metad/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/plumed/zundel-remd-metad/h5o2+.xyz b/examples/plumed/zundel-remd-metad/h5o2+.xyz deleted file mode 100644 index a2d2ed176..000000000 --- a/examples/plumed/zundel-remd-metad/h5o2+.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -# CELL(abcABC): 13.38377 13.38377 13.38377 90.00000 90.00000 90.00000 cell{angstrom} Traj: positions{angstrom} Step: 0 Bead: 10 - O 5.40450e-01 -9.74850e-01 -2.16580e-01 - O 2.92484e+00 -8.39252e-01 1.52397e-01 - H 1.83860e-01 -1.25804e+00 -1.07875e+00 - H 1.74329e+00 -9.09278e-01 -1.00395e-01 - H 3.29707e+00 -1.59324e+00 6.47253e-01 - H 3.53033e+00 -6.08138e-01 -5.76078e-01 - H 4.23316e-02 -1.94860e-01 9.22810e-02 diff --git a/examples/plumed/zundel-remd-metad/h5o2.dms4B.coeff.com.dat b/examples/plumed/zundel-remd-metad/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index c73f5e368..000000000 --- a/examples/plumed/zundel-remd-metad/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/plumed/zundel-remd-metad/h5o2.pes4B.coeff.dat b/examples/plumed/zundel-remd-metad/h5o2.pes4B.coeff.dat deleted file mode 120000 index c0b2cef23..000000000 --- a/examples/plumed/zundel-remd-metad/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/plumed/zundel-wte/h5o2+.xyz b/examples/plumed/zundel-wte/h5o2+.xyz deleted file mode 100644 index a2d2ed176..000000000 --- a/examples/plumed/zundel-wte/h5o2+.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -# CELL(abcABC): 13.38377 13.38377 13.38377 90.00000 90.00000 90.00000 cell{angstrom} Traj: positions{angstrom} Step: 0 Bead: 10 - O 5.40450e-01 -9.74850e-01 -2.16580e-01 - O 2.92484e+00 -8.39252e-01 1.52397e-01 - H 1.83860e-01 -1.25804e+00 -1.07875e+00 - H 1.74329e+00 -9.09278e-01 -1.00395e-01 - H 3.29707e+00 -1.59324e+00 6.47253e-01 - H 3.53033e+00 -6.08138e-01 -5.76078e-01 - H 4.23316e-02 -1.94860e-01 9.22810e-02 diff --git a/examples/ppi/qtip4pf/water_216.xyz b/examples/ppi/qtip4pf/water_216.xyz deleted file mode 120000 index 775047b43..000000000 --- a/examples/ppi/qtip4pf/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/slurm/README b/examples/slurm/README deleted file mode 100644 index 42fb0aaa8..000000000 --- a/examples/slurm/README +++ /dev/null @@ -1 +0,0 @@ -This folder gives examples of setup to run i-PI on HPC systems. diff --git a/examples/slurm/sl-rpc/CH.airebo b/examples/slurm/sl-rpc/CH.airebo deleted file mode 120000 index 7674ab224..000000000 --- a/examples/slurm/sl-rpc/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../lammps/benz-graph-slc/CH.airebo \ No newline at end of file diff --git a/examples/slurm/sl-rpc/beads/data.part b/examples/slurm/sl-rpc/beads/data.part deleted file mode 120000 index d4d807c09..000000000 --- a/examples/slurm/sl-rpc/beads/data.part +++ /dev/null @@ -1 +0,0 @@ -../../../lammps/benz-graph-slc/data.part \ No newline at end of file diff --git a/examples/slurm/sl-rpc/contracted/data.part b/examples/slurm/sl-rpc/contracted/data.part deleted file mode 120000 index d4d807c09..000000000 --- a/examples/slurm/sl-rpc/contracted/data.part +++ /dev/null @@ -1 +0,0 @@ -../../../lammps/benz-graph-slc/data.part \ No newline at end of file diff --git a/examples/slurm/sl-rpc/full-sys/data.full b/examples/slurm/sl-rpc/full-sys/data.full deleted file mode 120000 index f09a633c5..000000000 --- a/examples/slurm/sl-rpc/full-sys/data.full +++ /dev/null @@ -1 +0,0 @@ -../../../lammps/benz-graph-slc/data.full \ No newline at end of file diff --git a/examples/README b/examples/temp/README.md similarity index 100% rename from examples/README rename to examples/temp/README.md diff --git a/examples/ffdebye/Makefile b/examples/temp/broken/ffdebye/Makefile similarity index 100% rename from examples/ffdebye/Makefile rename to examples/temp/broken/ffdebye/Makefile diff --git a/examples/ffdebye/README b/examples/temp/broken/ffdebye/README similarity index 100% rename from examples/ffdebye/README rename to examples/temp/broken/ffdebye/README diff --git a/examples/ffdebye/single_particle/data.hessian b/examples/temp/broken/ffdebye/single_particle/data.hessian similarity index 100% rename from examples/ffdebye/single_particle/data.hessian rename to examples/temp/broken/ffdebye/single_particle/data.hessian diff --git a/examples/ffdebye/single_particle/data.ref b/examples/temp/broken/ffdebye/single_particle/data.ref similarity index 100% rename from examples/ffdebye/single_particle/data.ref rename to examples/temp/broken/ffdebye/single_particle/data.ref diff --git a/examples/ffdebye/single_particle/init.xyz b/examples/temp/broken/ffdebye/single_particle/init.xyz similarity index 100% rename from examples/ffdebye/single_particle/init.xyz rename to examples/temp/broken/ffdebye/single_particle/init.xyz diff --git a/examples/ffdebye/single_particle/input.xml b/examples/temp/broken/ffdebye/single_particle/input.xml similarity index 100% rename from examples/ffdebye/single_particle/input.xml rename to examples/temp/broken/ffdebye/single_particle/input.xml diff --git a/examples/lammps/h2o-constraints/data.lmp b/examples/temp/broken/lammps/h2o-constraints/data.lmp similarity index 100% rename from examples/lammps/h2o-constraints/data.lmp rename to examples/temp/broken/lammps/h2o-constraints/data.lmp diff --git a/examples/lammps/h2o-constraints/data_short.lmp b/examples/temp/broken/lammps/h2o-constraints/data_short.lmp similarity index 100% rename from examples/lammps/h2o-constraints/data_short.lmp rename to examples/temp/broken/lammps/h2o-constraints/data_short.lmp diff --git a/examples/lammps/h2o-constraints/in.lmp b/examples/temp/broken/lammps/h2o-constraints/in.lmp similarity index 100% rename from examples/lammps/h2o-constraints/in.lmp rename to examples/temp/broken/lammps/h2o-constraints/in.lmp diff --git a/examples/lammps/h2o-constraints/in_short.lmp b/examples/temp/broken/lammps/h2o-constraints/in_short.lmp similarity index 100% rename from examples/lammps/h2o-constraints/in_short.lmp rename to examples/temp/broken/lammps/h2o-constraints/in_short.lmp diff --git a/examples/lammps/h2o-constraints/init.pdb b/examples/temp/broken/lammps/h2o-constraints/init.pdb similarity index 100% rename from examples/lammps/h2o-constraints/init.pdb rename to examples/temp/broken/lammps/h2o-constraints/init.pdb diff --git a/examples/lammps/h2o-constraints/input.xml b/examples/temp/broken/lammps/h2o-constraints/input.xml similarity index 100% rename from examples/lammps/h2o-constraints/input.xml rename to examples/temp/broken/lammps/h2o-constraints/input.xml diff --git a/examples/lammps/h2o-planetary-64/README.md b/examples/temp/broken/lammps/h2o-planetary-64/README.md similarity index 100% rename from examples/lammps/h2o-planetary-64/README.md rename to examples/temp/broken/lammps/h2o-planetary-64/README.md diff --git a/examples/lammps/h2o-planetary-64/data.lmp b/examples/temp/broken/lammps/h2o-planetary-64/data.lmp similarity index 100% rename from examples/lammps/h2o-planetary-64/data.lmp rename to examples/temp/broken/lammps/h2o-planetary-64/data.lmp diff --git a/examples/lammps/h2o-planetary-64/estmod_dipole.py b/examples/temp/broken/lammps/h2o-planetary-64/estmod_dipole.py similarity index 100% rename from examples/lammps/h2o-planetary-64/estmod_dipole.py rename to examples/temp/broken/lammps/h2o-planetary-64/estmod_dipole.py diff --git a/examples/lammps/h2o-planetary-64/in.lmp b/examples/temp/broken/lammps/h2o-planetary-64/in.lmp similarity index 100% rename from examples/lammps/h2o-planetary-64/in.lmp rename to examples/temp/broken/lammps/h2o-planetary-64/in.lmp diff --git a/examples/lammps/h2o-planetary-64/input.xml b/examples/temp/broken/lammps/h2o-planetary-64/input.xml similarity index 100% rename from examples/lammps/h2o-planetary-64/input.xml rename to examples/temp/broken/lammps/h2o-planetary-64/input.xml diff --git a/examples/lammps/h2o-planetary-64/water-64.xyz b/examples/temp/broken/lammps/h2o-planetary-64/water-64.xyz similarity index 100% rename from examples/lammps/h2o-planetary-64/water-64.xyz rename to examples/temp/broken/lammps/h2o-planetary-64/water-64.xyz diff --git a/examples/lammps/h2o-pimd.4-cayley/data.lmp b/examples/temp/broken/lammps/isof-vapor/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd.4-cayley/data.lmp rename to examples/temp/broken/lammps/isof-vapor/data.lmp diff --git a/examples/lammps/isof-vapor/in.lmp b/examples/temp/broken/lammps/isof-vapor/in.lmp similarity index 100% rename from examples/lammps/isof-vapor/in.lmp rename to examples/temp/broken/lammps/isof-vapor/in.lmp diff --git a/examples/lammps/isof-vapor/input.xml b/examples/temp/broken/lammps/isof-vapor/input.xml similarity index 100% rename from examples/lammps/isof-vapor/input.xml rename to examples/temp/broken/lammps/isof-vapor/input.xml diff --git a/examples/lammps/isof-vapor/process_out.py b/examples/temp/broken/lammps/isof-vapor/process_out.py similarity index 100% rename from examples/lammps/isof-vapor/process_out.py rename to examples/temp/broken/lammps/isof-vapor/process_out.py diff --git a/examples/lammps/h2o-baselined-committee/water_216.xyz b/examples/temp/broken/lammps/isof-vapor/water_216.xyz similarity index 100% rename from examples/lammps/h2o-baselined-committee/water_216.xyz rename to examples/temp/broken/lammps/isof-vapor/water_216.xyz diff --git a/examples/lammps/h2o-pimd.4/data.lmp b/examples/temp/broken/lammps/isof-water/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd.4/data.lmp rename to examples/temp/broken/lammps/isof-water/data.lmp diff --git a/examples/lammps/isof-water/in.lmp b/examples/temp/broken/lammps/isof-water/in.lmp similarity index 100% rename from examples/lammps/isof-water/in.lmp rename to examples/temp/broken/lammps/isof-water/in.lmp diff --git a/examples/lammps/isof-water/input.xml b/examples/temp/broken/lammps/isof-water/input.xml similarity index 100% rename from examples/lammps/isof-water/input.xml rename to examples/temp/broken/lammps/isof-water/input.xml diff --git a/examples/lammps/isof-water/process_out.py b/examples/temp/broken/lammps/isof-water/process_out.py similarity index 100% rename from examples/lammps/isof-water/process_out.py rename to examples/temp/broken/lammps/isof-water/process_out.py diff --git a/examples/lammps/h2o-committee/water_216.xyz b/examples/temp/broken/lammps/isof-water/water_216.xyz similarity index 100% rename from examples/lammps/h2o-committee/water_216.xyz rename to examples/temp/broken/lammps/isof-water/water_216.xyz diff --git a/examples/ffdmd/Si-drive/README b/examples/temp/ffdmd/Si-drive/README similarity index 100% rename from examples/ffdmd/Si-drive/README rename to examples/temp/ffdmd/Si-drive/README diff --git a/examples/ffdmd/Si-drive/Si.tersoff b/examples/temp/ffdmd/Si-drive/Si.tersoff similarity index 100% rename from examples/ffdmd/Si-drive/Si.tersoff rename to examples/temp/ffdmd/Si-drive/Si.tersoff diff --git a/examples/ffdmd/Si-drive/coupling.dat b/examples/temp/ffdmd/Si-drive/coupling.dat similarity index 100% rename from examples/ffdmd/Si-drive/coupling.dat rename to examples/temp/ffdmd/Si-drive/coupling.dat diff --git a/examples/ffdmd/Si-drive/data.si b/examples/temp/ffdmd/Si-drive/data.si similarity index 100% rename from examples/ffdmd/Si-drive/data.si rename to examples/temp/ffdmd/Si-drive/data.si diff --git a/examples/ffdmd/Si-drive/in.lmp b/examples/temp/ffdmd/Si-drive/in.lmp similarity index 100% rename from examples/ffdmd/Si-drive/in.lmp rename to examples/temp/ffdmd/Si-drive/in.lmp diff --git a/examples/ffdmd/Si-drive/init.xyz b/examples/temp/ffdmd/Si-drive/init.xyz similarity index 100% rename from examples/ffdmd/Si-drive/init.xyz rename to examples/temp/ffdmd/Si-drive/init.xyz diff --git a/examples/ffdmd/Si-drive/input-dmd.xml b/examples/temp/ffdmd/Si-drive/input-dmd.xml similarity index 100% rename from examples/ffdmd/Si-drive/input-dmd.xml rename to examples/temp/ffdmd/Si-drive/input-dmd.xml diff --git a/examples/ffdmd/zundel/coupling.dat b/examples/temp/ffdmd/zundel/coupling.dat similarity index 100% rename from examples/ffdmd/zundel/coupling.dat rename to examples/temp/ffdmd/zundel/coupling.dat diff --git a/examples/ffdmd/zundel/h5o2.dms4B.coeff.com.dat b/examples/temp/ffdmd/zundel/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/ffdmd/zundel/h5o2.dms4B.coeff.com.dat rename to examples/temp/ffdmd/zundel/h5o2.dms4B.coeff.com.dat diff --git a/examples/ffdmd/zundel/h5o2.pes4B.coeff.dat b/examples/temp/ffdmd/zundel/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/ffdmd/zundel/h5o2.pes4B.coeff.dat rename to examples/temp/ffdmd/zundel/h5o2.pes4B.coeff.dat diff --git a/examples/fhi-aims/zundel/init.xyz b/examples/temp/ffdmd/zundel/init.xyz similarity index 100% rename from examples/fhi-aims/zundel/init.xyz rename to examples/temp/ffdmd/zundel/init.xyz diff --git a/examples/ffdmd/zundel/input.xml b/examples/temp/ffdmd/zundel/input.xml similarity index 100% rename from examples/ffdmd/zundel/input.xml rename to examples/temp/ffdmd/zundel/input.xml diff --git a/examples/harmonic/fortran_driver/Makefile b/examples/temp/harmonic/fortran_driver/Makefile similarity index 100% rename from examples/harmonic/fortran_driver/Makefile rename to examples/temp/harmonic/fortran_driver/Makefile diff --git a/examples/harmonic/fortran_driver/README b/examples/temp/harmonic/fortran_driver/README similarity index 100% rename from examples/harmonic/fortran_driver/README rename to examples/temp/harmonic/fortran_driver/README diff --git a/examples/harmonic/fortran_driver/init.xyz b/examples/temp/harmonic/fortran_driver/init.xyz similarity index 100% rename from examples/harmonic/fortran_driver/init.xyz rename to examples/temp/harmonic/fortran_driver/init.xyz diff --git a/examples/harmonic/fortran_driver/input.xml b/examples/temp/harmonic/fortran_driver/input.xml similarity index 100% rename from examples/harmonic/fortran_driver/input.xml rename to examples/temp/harmonic/fortran_driver/input.xml diff --git a/examples/harmonic/python_driver/Makefile b/examples/temp/harmonic/python_driver/Makefile similarity index 100% rename from examples/harmonic/python_driver/Makefile rename to examples/temp/harmonic/python_driver/Makefile diff --git a/examples/harmonic/python_driver/init.xyz b/examples/temp/harmonic/python_driver/init.xyz similarity index 100% rename from examples/harmonic/python_driver/init.xyz rename to examples/temp/harmonic/python_driver/init.xyz diff --git a/examples/harmonic/python_driver/input.xml b/examples/temp/harmonic/python_driver/input.xml similarity index 100% rename from examples/harmonic/python_driver/input.xml rename to examples/temp/harmonic/python_driver/input.xml diff --git a/examples/harmonic/python_driver/test_settings.dat b/examples/temp/harmonic/python_driver/test_settings.dat similarity index 100% rename from examples/harmonic/python_driver/test_settings.dat rename to examples/temp/harmonic/python_driver/test_settings.dat diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_DFT.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_DFT.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_DFT.d rename to examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_DFT.d diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_SR.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_SR.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_SR.d rename to examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_SR.d diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_conduttivita.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_conduttivita.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_conduttivita.d rename to examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_conduttivita.d diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_fisici.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_fisici.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_fisici.d rename to examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_fisici.d diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_funzione_onda.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_funzione_onda.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_funzione_onda.d rename to examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_funzione_onda.d diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_mc.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_mc.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_mc.d rename to examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_mc.d diff --git a/examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_ottimizzazione.d b/examples/temp/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_ottimizzazione.d similarity index 100% rename from examples/hswfqmc/FixWF_1Bead/HswfQMC_Example_FixWF/dati_ottimizzazione.d rename to 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b/examples/temp/hswfqmc/WFOpt_2Bead/intau_plot.py similarity index 100% rename from examples/hswfqmc/WFOpt_2Bead/intau_plot.py rename to examples/temp/hswfqmc/WFOpt_2Bead/intau_plot.py diff --git a/examples/temp/init_files b/examples/temp/init_files new file mode 120000 index 000000000..edea41f22 --- /dev/null +++ b/examples/temp/init_files @@ -0,0 +1 @@ +../init_files/ \ No newline at end of file diff --git a/examples/lammps/.gitignore b/examples/temp/lammps/.gitignore similarity index 100% rename from examples/lammps/.gitignore rename to examples/temp/lammps/.gitignore diff --git a/examples/lammps/Makefile b/examples/temp/lammps/Makefile similarity index 100% rename from examples/lammps/Makefile rename to examples/temp/lammps/Makefile diff --git a/examples/lammps/README b/examples/temp/lammps/README similarity index 97% rename from examples/lammps/README rename to examples/temp/lammps/README index 62fbc4bfa..c190f6535 100644 --- a/examples/lammps/README +++ b/examples/temp/lammps/README @@ -63,7 +63,7 @@ $ path/lammps/src/lmp_serial < in_short.lmp scaling won't be appreciable. * If your system does not support Unix domain sockets, just set in input.xml - port_no + port_no To make the client socket connect, the in.lmp file should be changed so that it has the line: diff --git a/examples/lammps/graphene/C.opt.tersoff b/examples/temp/lammps/graphene/C.opt.tersoff similarity index 100% rename from examples/lammps/graphene/C.opt.tersoff rename to examples/temp/lammps/graphene/C.opt.tersoff diff --git a/examples/lammps/graphene/data.lmp b/examples/temp/lammps/graphene/data.lmp similarity index 100% rename from examples/lammps/graphene/data.lmp rename to examples/temp/lammps/graphene/data.lmp diff --git a/examples/lammps/graphene/in.lmp b/examples/temp/lammps/graphene/in.lmp similarity index 100% rename from examples/lammps/graphene/in.lmp rename to examples/temp/lammps/graphene/in.lmp diff --git a/examples/lammps/graphene/init.xyz b/examples/temp/lammps/graphene/init.xyz similarity index 100% rename from examples/lammps/graphene/init.xyz rename to examples/temp/lammps/graphene/init.xyz diff --git a/examples/lammps/graphene/input.xml b/examples/temp/lammps/graphene/input.xml similarity index 100% rename from examples/lammps/graphene/input.xml rename to examples/temp/lammps/graphene/input.xml diff --git a/examples/lammps/h2o-bias/data.water_longrange b/examples/temp/lammps/h2o-bias/data.water_longrange similarity index 100% rename from examples/lammps/h2o-bias/data.water_longrange rename to examples/temp/lammps/h2o-bias/data.water_longrange diff --git a/examples/lammps/h2o-bias/data.water_shortrange b/examples/temp/lammps/h2o-bias/data.water_shortrange similarity index 100% rename from examples/lammps/h2o-bias/data.water_shortrange rename to examples/temp/lammps/h2o-bias/data.water_shortrange diff --git a/examples/lammps/h2o-bias/in.water_longrange b/examples/temp/lammps/h2o-bias/in.water_longrange similarity index 100% rename from examples/lammps/h2o-bias/in.water_longrange rename to examples/temp/lammps/h2o-bias/in.water_longrange diff --git a/examples/lammps/h2o-bias/in.water_shortrange b/examples/temp/lammps/h2o-bias/in.water_shortrange similarity index 100% rename from examples/lammps/h2o-bias/in.water_shortrange rename to examples/temp/lammps/h2o-bias/in.water_shortrange diff --git a/examples/lammps/h2o-bias/input.xml b/examples/temp/lammps/h2o-bias/input.xml similarity index 100% rename from examples/lammps/h2o-bias/input.xml rename to examples/temp/lammps/h2o-bias/input.xml diff --git a/examples/lammps/h2o-extreme-rem/test_settings.dat b/examples/temp/lammps/h2o-bias/test_settings.dat similarity index 100% rename from examples/lammps/h2o-extreme-rem/test_settings.dat rename to examples/temp/lammps/h2o-bias/test_settings.dat diff --git a/examples/lammps/h2o-bias/water_298K.xyz b/examples/temp/lammps/h2o-bias/water_298K.xyz similarity index 100% rename from examples/lammps/h2o-bias/water_298K.xyz rename to examples/temp/lammps/h2o-bias/water_298K.xyz diff --git a/examples/lammps/h2o-extreme-rem/data_h2o.longrange b/examples/temp/lammps/h2o-extreme-rem/data_h2o.longrange similarity index 100% rename from examples/lammps/h2o-extreme-rem/data_h2o.longrange rename to examples/temp/lammps/h2o-extreme-rem/data_h2o.longrange diff --git a/examples/lammps/h2o-extreme-rem/data_h2o.shortrange b/examples/temp/lammps/h2o-extreme-rem/data_h2o.shortrange similarity index 100% rename from examples/lammps/h2o-extreme-rem/data_h2o.shortrange rename to examples/temp/lammps/h2o-extreme-rem/data_h2o.shortrange diff --git a/examples/lammps/h2o-extreme-rem/h2o-32.xyz b/examples/temp/lammps/h2o-extreme-rem/h2o-32.xyz similarity index 100% rename from examples/lammps/h2o-extreme-rem/h2o-32.xyz rename to examples/temp/lammps/h2o-extreme-rem/h2o-32.xyz diff --git a/examples/lammps/h2o-extreme-rem/in.water_longrange b/examples/temp/lammps/h2o-extreme-rem/in.water_longrange similarity index 100% rename from examples/lammps/h2o-extreme-rem/in.water_longrange rename to examples/temp/lammps/h2o-extreme-rem/in.water_longrange diff --git a/examples/lammps/h2o-extreme-rem/in.water_shortrange b/examples/temp/lammps/h2o-extreme-rem/in.water_shortrange similarity index 100% rename from examples/lammps/h2o-extreme-rem/in.water_shortrange rename to examples/temp/lammps/h2o-extreme-rem/in.water_shortrange diff --git a/examples/lammps/h2o-extreme-rem/input.xml b/examples/temp/lammps/h2o-extreme-rem/input.xml similarity index 100% rename from examples/lammps/h2o-extreme-rem/input.xml rename to examples/temp/lammps/h2o-extreme-rem/input.xml diff --git a/examples/lammps/h2o-extreme-rem/input_template.xml b/examples/temp/lammps/h2o-extreme-rem/input_template.xml similarity index 100% rename from examples/lammps/h2o-extreme-rem/input_template.xml rename to examples/temp/lammps/h2o-extreme-rem/input_template.xml diff --git a/examples/lammps/h2o-pimd+mts.4/test_settings.dat b/examples/temp/lammps/h2o-extreme-rem/test_settings.dat similarity index 100% rename from examples/lammps/h2o-pimd+mts.4/test_settings.dat rename to examples/temp/lammps/h2o-extreme-rem/test_settings.dat diff --git a/examples/lammps/h2o-fixatoms/data.lmp b/examples/temp/lammps/h2o-fixatoms/data.lmp similarity index 100% rename from examples/lammps/h2o-fixatoms/data.lmp rename to examples/temp/lammps/h2o-fixatoms/data.lmp diff --git a/examples/lammps/h2o-fixatoms/in.lmp b/examples/temp/lammps/h2o-fixatoms/in.lmp similarity index 100% rename from examples/lammps/h2o-fixatoms/in.lmp rename to examples/temp/lammps/h2o-fixatoms/in.lmp diff --git a/examples/lammps/h2o-fixatoms/init.pdb b/examples/temp/lammps/h2o-fixatoms/init.pdb similarity index 100% rename from examples/lammps/h2o-fixatoms/init.pdb rename to examples/temp/lammps/h2o-fixatoms/init.pdb diff --git a/examples/lammps/h2o-fixatoms/input.xml b/examples/temp/lammps/h2o-fixatoms/input.xml similarity index 100% rename from examples/lammps/h2o-fixatoms/input.xml rename to examples/temp/lammps/h2o-fixatoms/input.xml diff --git a/examples/lammps/h2o-geop-fixatoms/data.water b/examples/temp/lammps/h2o-geop-fixatoms/data.water similarity index 100% rename from examples/lammps/h2o-geop-fixatoms/data.water rename to examples/temp/lammps/h2o-geop-fixatoms/data.water diff --git a/examples/lammps/h2o-geop-fixatoms/in.lmp b/examples/temp/lammps/h2o-geop-fixatoms/in.lmp similarity index 100% rename from examples/lammps/h2o-geop-fixatoms/in.lmp rename to examples/temp/lammps/h2o-geop-fixatoms/in.lmp diff --git a/examples/lammps/h2o-geop-fixatoms/init.xyz b/examples/temp/lammps/h2o-geop-fixatoms/init.xyz similarity index 100% rename from examples/lammps/h2o-geop-fixatoms/init.xyz rename to examples/temp/lammps/h2o-geop-fixatoms/init.xyz diff --git a/examples/lammps/h2o-geop-fixatoms/input.template.xml b/examples/temp/lammps/h2o-geop-fixatoms/input.template.xml similarity index 100% rename from examples/lammps/h2o-geop-fixatoms/input.template.xml rename to examples/temp/lammps/h2o-geop-fixatoms/input.template.xml diff --git a/examples/lammps/h2o-geop-fixatoms/run-test.sh b/examples/temp/lammps/h2o-geop-fixatoms/run-test.sh similarity index 100% rename from examples/lammps/h2o-geop-fixatoms/run-test.sh rename to examples/temp/lammps/h2o-geop-fixatoms/run-test.sh diff --git a/examples/lammps/h2o-multi/data.lmp b/examples/temp/lammps/h2o-multi/data.lmp similarity index 100% rename from examples/lammps/h2o-multi/data.lmp rename to examples/temp/lammps/h2o-multi/data.lmp diff --git a/examples/lammps/h2o-multi/in.lmp b/examples/temp/lammps/h2o-multi/in.lmp similarity index 100% rename from examples/lammps/h2o-multi/in.lmp rename to examples/temp/lammps/h2o-multi/in.lmp diff --git a/examples/lammps/h2o-alchemical/init.pdb b/examples/temp/lammps/h2o-multi/init.pdb similarity index 98% rename from examples/lammps/h2o-alchemical/init.pdb rename to examples/temp/lammps/h2o-multi/init.pdb index fb6df9526..cfdbdf4a2 100644 --- a/examples/lammps/h2o-alchemical/init.pdb +++ b/examples/temp/lammps/h2o-multi/init.pdb @@ -1,7 +1,7 @@ CRYST1 10.26 10.26 10.26 90.00 90.00 90.00 P 1 1 ATOM 1 O 1 1 3.756 4.710 -0.766 0.00 0.00 0 -ATOM 2 D 1 1 4.604 4.272 -0.589 0.00 0.00 0 -ATOM 3 D 1 1 3.998 5.320 -1.472 0.00 0.00 0 +ATOM 2 H 1 1 4.604 4.272 -0.589 0.00 0.00 0 +ATOM 3 H 1 1 3.998 5.320 -1.472 0.00 0.00 0 ATOM 4 O 1 1 9.933 8.841 0.366 0.00 0.00 0 ATOM 5 H 1 1 10.132 8.196 1.120 0.00 0.00 0 ATOM 6 H 1 1 9.368 8.449 -0.316 0.00 0.00 0 diff --git a/examples/lammps/h2o-multi/input.xml b/examples/temp/lammps/h2o-multi/input.xml similarity index 100% rename from examples/lammps/h2o-multi/input.xml rename to examples/temp/lammps/h2o-multi/input.xml diff --git a/examples/lammps/h2o-trpmd/data.lmp b/examples/temp/lammps/h2o-piglet.2/data.lmp similarity index 100% rename from examples/lammps/h2o-trpmd/data.lmp rename to examples/temp/lammps/h2o-piglet.2/data.lmp diff --git a/examples/lammps/h2o-piglet.2/in.lmp b/examples/temp/lammps/h2o-piglet.2/in.lmp similarity index 100% rename from examples/lammps/h2o-piglet.2/in.lmp rename to examples/temp/lammps/h2o-piglet.2/in.lmp diff --git a/examples/lammps/h2o-piglet.2/input.xml b/examples/temp/lammps/h2o-piglet.2/input.xml similarity index 100% rename from examples/lammps/h2o-piglet.2/input.xml rename to examples/temp/lammps/h2o-piglet.2/input.xml diff --git a/examples/lammps/h2o-piglet.2/water_216.xyz b/examples/temp/lammps/h2o-piglet.2/water_216.xyz similarity index 100% rename from examples/lammps/h2o-piglet.2/water_216.xyz rename to examples/temp/lammps/h2o-piglet.2/water_216.xyz diff --git a/examples/lammps/isof-vapor/data.lmp b/examples/temp/lammps/h2o-piglet.8/data.lmp similarity index 100% rename from examples/lammps/isof-vapor/data.lmp rename to examples/temp/lammps/h2o-piglet.8/data.lmp diff --git a/examples/lammps/h2o-piglet.8/in.lmp b/examples/temp/lammps/h2o-piglet.8/in.lmp similarity index 100% rename from examples/lammps/h2o-piglet.8/in.lmp rename to examples/temp/lammps/h2o-piglet.8/in.lmp diff --git a/examples/lammps/h2o-piglet.8/input.xml b/examples/temp/lammps/h2o-piglet.8/input.xml similarity index 100% rename from examples/lammps/h2o-piglet.8/input.xml rename to examples/temp/lammps/h2o-piglet.8/input.xml diff --git a/examples/lammps/h2o-piglet.4/water_216.xyz b/examples/temp/lammps/h2o-piglet.8/water_216.xyz similarity index 100% rename from examples/lammps/h2o-piglet.4/water_216.xyz rename to examples/temp/lammps/h2o-piglet.8/water_216.xyz diff --git a/examples/lammps/isof-water/data.lmp b/examples/temp/lammps/h2o-pimd+sc+gle.4/data.lmp similarity index 100% rename from examples/lammps/isof-water/data.lmp rename to examples/temp/lammps/h2o-pimd+sc+gle.4/data.lmp diff --git a/examples/lammps/h2o-pimd+sc+gle.4/in.lmp b/examples/temp/lammps/h2o-pimd+sc+gle.4/in.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+gle.4/in.lmp rename to examples/temp/lammps/h2o-pimd+sc+gle.4/in.lmp diff --git a/examples/lammps/h2o-pimd+sc+gle.4/input.xml b/examples/temp/lammps/h2o-pimd+sc+gle.4/input.xml similarity index 100% rename from examples/lammps/h2o-pimd+sc+gle.4/input.xml rename to examples/temp/lammps/h2o-pimd+sc+gle.4/input.xml diff --git a/examples/lammps/h2o-piglet.8/water_216.xyz b/examples/temp/lammps/h2o-pimd+sc+gle.4/water_216.xyz similarity index 100% rename from examples/lammps/h2o-piglet.8/water_216.xyz rename to examples/temp/lammps/h2o-pimd+sc+gle.4/water_216.xyz diff --git a/examples/lammps/h2o-pimd+sc+rpc/data_short.lmp b/examples/temp/lammps/h2o-pimd+sc+mts/data.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc/data_short.lmp rename to examples/temp/lammps/h2o-pimd+sc+mts/data.lmp diff --git a/examples/lammps/h2o-pimd+sc+mts/in.lmp b/examples/temp/lammps/h2o-pimd+sc+mts/in.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+mts/in.lmp rename to examples/temp/lammps/h2o-pimd+sc+mts/in.lmp diff --git a/examples/lammps/h2o-pimd+sc+mts/input.xml b/examples/temp/lammps/h2o-pimd+sc+mts/input.xml similarity index 100% rename from examples/lammps/h2o-pimd+sc+mts/input.xml rename to examples/temp/lammps/h2o-pimd+sc+mts/input.xml diff --git a/examples/lammps/h2o-pimd+mts.4/water_216.xyz b/examples/temp/lammps/h2o-pimd+sc+mts/water_216.xyz similarity index 100% rename from examples/lammps/h2o-pimd+mts.4/water_216.xyz rename to examples/temp/lammps/h2o-pimd+sc+mts/water_216.xyz diff --git a/examples/lammps/h2o-pimd+sc+rpc/data_long.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc/data_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc/data_long.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc/data_long.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/data_short.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc/data_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc_open/data_short.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc/data_short.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc/in_long.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc/in_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc/in_long.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc/in_long.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc/in_short.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc/in_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc/in_short.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc/in_short.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc/input.xml b/examples/temp/lammps/h2o-pimd+sc+rpc/input.xml similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc/input.xml rename to examples/temp/lammps/h2o-pimd+sc+rpc/input.xml diff --git a/examples/lammps/h2o-pimd+rpc/test_settings.dat b/examples/temp/lammps/h2o-pimd+sc+rpc/test_settings.dat similarity index 100% rename from examples/lammps/h2o-pimd+rpc/test_settings.dat rename to examples/temp/lammps/h2o-pimd+sc+rpc/test_settings.dat diff --git a/examples/lammps/h2o-pimd+rpc/water_216.xyz b/examples/temp/lammps/h2o-pimd+sc+rpc/water_216.xyz similarity index 100% rename from examples/lammps/h2o-pimd+rpc/water_216.xyz rename to examples/temp/lammps/h2o-pimd+sc+rpc/water_216.xyz diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/data_long.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc_open/data_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc_open/data_long.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/data_long.lmp diff --git a/examples/lammps/h2o-remd-bias/data.water_shortrange b/examples/temp/lammps/h2o-pimd+sc+rpc_open/data_short.lmp similarity index 100% rename from examples/lammps/h2o-remd-bias/data.water_shortrange rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/data_short.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/in_long.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc_open/in_long.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc_open/in_long.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/in_long.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/in_short.lmp b/examples/temp/lammps/h2o-pimd+sc+rpc_open/in_short.lmp similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc_open/in_short.lmp rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/in_short.lmp diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/input.xml b/examples/temp/lammps/h2o-pimd+sc+rpc_open/input.xml similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc_open/input.xml rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/input.xml diff --git a/examples/lammps/h2o-pimd+sc+rpc/test_settings.dat b/examples/temp/lammps/h2o-pimd+sc+rpc_open/test_settings.dat similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc/test_settings.dat rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/test_settings.dat diff --git a/examples/lammps/h2o-pimd+sc+gle.4/water_216.xyz b/examples/temp/lammps/h2o-pimd+sc+rpc_open/water_216.xyz similarity index 100% rename from examples/lammps/h2o-pimd+sc+gle.4/water_216.xyz rename to examples/temp/lammps/h2o-pimd+sc+rpc_open/water_216.xyz diff --git a/examples/lammps/h2o-remd-bias/data.water_longrange b/examples/temp/lammps/h2o-remd-bias/data.water_longrange similarity index 100% rename from examples/lammps/h2o-remd-bias/data.water_longrange rename to examples/temp/lammps/h2o-remd-bias/data.water_longrange diff --git a/examples/temp/lammps/h2o-remd-bias/data.water_shortrange b/examples/temp/lammps/h2o-remd-bias/data.water_shortrange new file mode 100644 index 000000000..13c75e993 --- /dev/null +++ b/examples/temp/lammps/h2o-remd-bias/data.water_shortrange @@ -0,0 +1,1331 @@ +LAMMPS Description + + 648 atoms + 432 bonds + 216 angles + + 2 atom types + 1 bond types + 1 angle types + + 0 35.233 xlo xhi 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a/examples/lammps/h2o-remd-bias/in.water_longrange b/examples/temp/lammps/h2o-remd-bias/in.water_longrange similarity index 100% rename from examples/lammps/h2o-remd-bias/in.water_longrange rename to examples/temp/lammps/h2o-remd-bias/in.water_longrange diff --git a/examples/lammps/h2o-remd-bias/in.water_shortrange b/examples/temp/lammps/h2o-remd-bias/in.water_shortrange similarity index 100% rename from examples/lammps/h2o-remd-bias/in.water_shortrange rename to examples/temp/lammps/h2o-remd-bias/in.water_shortrange diff --git a/examples/lammps/h2o-remd-bias/input.xml b/examples/temp/lammps/h2o-remd-bias/input.xml similarity index 100% rename from examples/lammps/h2o-remd-bias/input.xml rename to examples/temp/lammps/h2o-remd-bias/input.xml diff --git a/examples/lammps/h2o-pimd+sc+rpc_open/test_settings.dat b/examples/temp/lammps/h2o-remd-bias/test_settings.dat similarity index 100% rename from examples/lammps/h2o-pimd+sc+rpc_open/test_settings.dat rename to examples/temp/lammps/h2o-remd-bias/test_settings.dat diff --git a/examples/lammps/h2o-remd-bias/water_298K.xyz b/examples/temp/lammps/h2o-remd-bias/water_298K.xyz similarity index 100% rename from examples/lammps/h2o-remd-bias/water_298K.xyz rename to examples/temp/lammps/h2o-remd-bias/water_298K.xyz diff --git a/examples/lammps/ice-npzt/data.lmp b/examples/temp/lammps/ice-npzt-multi/data.lmp similarity index 100% rename from examples/lammps/ice-npzt/data.lmp rename to examples/temp/lammps/ice-npzt-multi/data.lmp diff --git a/examples/lammps/ice-npt+sc/ice_96.xyz b/examples/temp/lammps/ice-npzt-multi/ice_96.xyz similarity index 100% rename from examples/lammps/ice-npt+sc/ice_96.xyz rename to examples/temp/lammps/ice-npzt-multi/ice_96.xyz diff --git a/examples/lammps/ice-npzt/in.lmp b/examples/temp/lammps/ice-npzt-multi/in.lmp similarity index 100% rename from examples/lammps/ice-npzt/in.lmp rename to examples/temp/lammps/ice-npzt-multi/in.lmp diff --git a/examples/lammps/ice-npzt-multi/input.xml b/examples/temp/lammps/ice-npzt-multi/input.xml similarity index 100% rename from examples/lammps/ice-npzt-multi/input.xml rename to examples/temp/lammps/ice-npzt-multi/input.xml diff --git a/examples/lammps/ice-nst/data.lmp b/examples/temp/lammps/ice-nst/data.lmp similarity index 100% rename from examples/lammps/ice-nst/data.lmp rename to examples/temp/lammps/ice-nst/data.lmp diff --git a/examples/lammps/ice-npt/ice_96.xyz b/examples/temp/lammps/ice-nst/ice_96.xyz similarity index 100% rename from examples/lammps/ice-npt/ice_96.xyz rename to examples/temp/lammps/ice-nst/ice_96.xyz diff --git a/examples/lammps/ice-nst/in.lmp b/examples/temp/lammps/ice-nst/in.lmp similarity index 100% rename from examples/lammps/ice-nst/in.lmp rename to examples/temp/lammps/ice-nst/in.lmp diff --git a/examples/lammps/ice-nst/input.xml b/examples/temp/lammps/ice-nst/input.xml similarity index 100% rename from examples/lammps/ice-nst/input.xml rename to examples/temp/lammps/ice-nst/input.xml diff --git a/examples/lammps/ice-ramp-melt/data.lmp b/examples/temp/lammps/ice-ramp-melt/data.lmp similarity index 100% rename from examples/lammps/ice-ramp-melt/data.lmp rename to examples/temp/lammps/ice-ramp-melt/data.lmp diff --git a/examples/lammps/ice-npzt-mtk/ice_96.xyz b/examples/temp/lammps/ice-ramp-melt/ice_96.xyz similarity index 100% rename from examples/lammps/ice-npzt-mtk/ice_96.xyz rename to examples/temp/lammps/ice-ramp-melt/ice_96.xyz diff --git a/examples/lammps/ice-ramp-melt/in.lmp b/examples/temp/lammps/ice-ramp-melt/in.lmp similarity index 100% rename from examples/lammps/ice-ramp-melt/in.lmp rename to examples/temp/lammps/ice-ramp-melt/in.lmp diff --git a/examples/lammps/ice-ramp-melt/input.xml b/examples/temp/lammps/ice-ramp-melt/input.xml similarity index 100% rename from examples/lammps/ice-ramp-melt/input.xml rename to examples/temp/lammps/ice-ramp-melt/input.xml diff --git a/examples/lammps/isofsc-vapor/data.lmp b/examples/temp/lammps/isofsc-vapor/data.lmp similarity index 100% rename from examples/lammps/isofsc-vapor/data.lmp rename to examples/temp/lammps/isofsc-vapor/data.lmp diff --git a/examples/lammps/isofsc-vapor/in.lmp b/examples/temp/lammps/isofsc-vapor/in.lmp similarity index 100% rename from examples/lammps/isofsc-vapor/in.lmp rename to examples/temp/lammps/isofsc-vapor/in.lmp diff --git a/examples/lammps/isofsc-vapor/init.pdb b/examples/temp/lammps/isofsc-vapor/init.pdb similarity index 100% rename from examples/lammps/isofsc-vapor/init.pdb rename to examples/temp/lammps/isofsc-vapor/init.pdb diff --git a/examples/lammps/isofsc-vapor/input.xml b/examples/temp/lammps/isofsc-vapor/input.xml similarity index 100% rename from examples/lammps/isofsc-vapor/input.xml rename to examples/temp/lammps/isofsc-vapor/input.xml diff --git a/examples/lammps/isofsc-vapor/process_dif.py b/examples/temp/lammps/isofsc-vapor/process_dif.py similarity index 100% rename from examples/lammps/isofsc-vapor/process_dif.py rename to examples/temp/lammps/isofsc-vapor/process_dif.py diff --git a/examples/lammps/isofsc-vapor/process_out.py b/examples/temp/lammps/isofsc-vapor/process_out.py similarity index 100% rename from examples/lammps/isofsc-vapor/process_out.py rename to examples/temp/lammps/isofsc-vapor/process_out.py diff --git a/examples/lammps/isofsc-water/data.lmp b/examples/temp/lammps/isofsc-water/data.lmp similarity index 100% rename from examples/lammps/isofsc-water/data.lmp rename to examples/temp/lammps/isofsc-water/data.lmp diff --git a/examples/lammps/isofsc-water/in.lmp b/examples/temp/lammps/isofsc-water/in.lmp similarity index 100% rename from examples/lammps/isofsc-water/in.lmp rename to examples/temp/lammps/isofsc-water/in.lmp diff --git a/examples/lammps/isofsc-water/init.pdb b/examples/temp/lammps/isofsc-water/init.pdb similarity index 100% rename from examples/lammps/isofsc-water/init.pdb rename to examples/temp/lammps/isofsc-water/init.pdb diff --git a/examples/lammps/isofsc-water/input.xml b/examples/temp/lammps/isofsc-water/input.xml similarity index 100% rename from examples/lammps/isofsc-water/input.xml rename to examples/temp/lammps/isofsc-water/input.xml diff --git a/examples/lammps/isofsc-water/process_out.py b/examples/temp/lammps/isofsc-water/process_out.py similarity index 100% rename from examples/lammps/isofsc-water/process_out.py rename to examples/temp/lammps/isofsc-water/process_out.py diff --git a/examples/lj/Makefile b/examples/temp/lj/Makefile similarity index 100% rename from examples/lj/Makefile rename to examples/temp/lj/Makefile diff --git a/examples/lj/README.md b/examples/temp/lj/README.md similarity index 100% rename from examples/lj/README.md rename to examples/temp/lj/README.md diff --git a/examples/lj/high_density/init.xyz b/examples/temp/lj/high_density/init.xyz similarity index 100% rename from examples/lj/high_density/init.xyz rename to examples/temp/lj/high_density/init.xyz diff --git a/examples/lj/high_density/input.xml b/examples/temp/lj/high_density/input.xml similarity index 100% rename from examples/lj/high_density/input.xml rename to examples/temp/lj/high_density/input.xml diff --git a/examples/lj/low_density/init.xyz b/examples/temp/lj/low_density/init.xyz similarity index 100% rename from examples/lj/low_density/init.xyz rename to examples/temp/lj/low_density/init.xyz diff --git a/examples/lj/low_density/input.xml b/examples/temp/lj/low_density/input.xml similarity index 100% rename from examples/lj/low_density/input.xml rename to examples/temp/lj/low_density/input.xml diff --git a/examples/lj/mid_density/init.xyz b/examples/temp/lj/mid_density/init.xyz similarity index 100% rename from examples/lj/mid_density/init.xyz rename to examples/temp/lj/mid_density/init.xyz diff --git a/examples/lj/mid_density/input.xml b/examples/temp/lj/mid_density/input.xml similarity index 100% rename from examples/lj/mid_density/input.xml rename to examples/temp/lj/mid_density/input.xml diff --git a/examples/lj/nst/init.xyz b/examples/temp/lj/nst/init.xyz similarity index 100% rename from examples/lj/nst/init.xyz rename to examples/temp/lj/nst/init.xyz diff --git a/examples/lj/nst/input.xml b/examples/temp/lj/nst/input.xml similarity index 100% rename from examples/lj/nst/input.xml rename to examples/temp/lj/nst/input.xml diff --git a/examples/lm/h2o-bulk/init.xyz b/examples/temp/lm/h2o-bulk/init.xyz similarity index 100% rename from examples/lm/h2o-bulk/init.xyz rename to examples/temp/lm/h2o-bulk/init.xyz diff --git a/examples/lm/h2o-bulk/input.xml b/examples/temp/lm/h2o-bulk/input.xml similarity index 100% rename from examples/lm/h2o-bulk/input.xml rename to examples/temp/lm/h2o-bulk/input.xml diff --git a/examples/lm/iron-piglet/init.xyz b/examples/temp/lm/iron-piglet/init.xyz similarity index 100% rename from examples/lm/iron-piglet/init.xyz rename to examples/temp/lm/iron-piglet/init.xyz diff --git a/examples/lm/iron-piglet/input.xml b/examples/temp/lm/iron-piglet/input.xml similarity index 100% rename from examples/lm/iron-piglet/input.xml rename to examples/temp/lm/iron-piglet/input.xml diff --git a/examples/lm/iron-piglet/load.vmd b/examples/temp/lm/iron-piglet/load.vmd similarity index 100% rename from examples/lm/iron-piglet/load.vmd rename to examples/temp/lm/iron-piglet/load.vmd diff --git a/examples/lm/iron-pimd/init.xyz b/examples/temp/lm/iron-pimd/init.xyz similarity index 100% rename from examples/lm/iron-pimd/init.xyz rename to examples/temp/lm/iron-pimd/init.xyz diff --git a/examples/lm/iron-pimd/input.xml b/examples/temp/lm/iron-pimd/input.xml similarity index 100% rename from examples/lm/iron-pimd/input.xml rename to examples/temp/lm/iron-pimd/input.xml diff --git a/examples/lm/iron-pimd/load.vmd b/examples/temp/lm/iron-pimd/load.vmd similarity index 100% rename from examples/lm/iron-pimd/load.vmd rename to examples/temp/lm/iron-pimd/load.vmd diff --git a/examples/pes/README.md b/examples/temp/pes/README.md similarity index 100% rename from examples/pes/README.md rename to examples/temp/pes/README.md diff --git a/examples/pes/gas-npzt-PV/init.xyz b/examples/temp/pes/gas-npzt-PV/init.xyz similarity index 100% rename from examples/pes/gas-npzt-PV/init.xyz rename to examples/temp/pes/gas-npzt-PV/init.xyz diff --git a/examples/pes/gas-npzt-PV/input.xml b/examples/temp/pes/gas-npzt-PV/input.xml similarity index 100% rename from examples/pes/gas-npzt-PV/input.xml rename to examples/temp/pes/gas-npzt-PV/input.xml diff --git a/examples/pes/gas-npzt-VT/init.xyz b/examples/temp/pes/gas-npzt-VT/init.xyz similarity index 100% rename from examples/pes/gas-npzt-VT/init.xyz rename to examples/temp/pes/gas-npzt-VT/init.xyz diff --git a/examples/pes/gas-npzt-VT/input.xml b/examples/temp/pes/gas-npzt-VT/input.xml similarity index 100% rename from examples/pes/gas-npzt-VT/input.xml rename to examples/temp/pes/gas-npzt-VT/input.xml diff --git a/examples/pes/geop/README.md b/examples/temp/pes/geop/README.md similarity index 100% rename from examples/pes/geop/README.md rename to examples/temp/pes/geop/README.md diff --git a/examples/pes/geop/waterbox/bfgs/input.xml b/examples/temp/pes/geop/waterbox/bfgs/input.xml similarity index 100% rename from examples/pes/geop/waterbox/bfgs/input.xml rename to examples/temp/pes/geop/waterbox/bfgs/input.xml diff --git a/examples/temp/pes/geop/waterbox/bfgs/water_216.xyz b/examples/temp/pes/geop/waterbox/bfgs/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/temp/pes/geop/waterbox/bfgs/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/pes/geop/waterbox/cg/input.xml b/examples/temp/pes/geop/waterbox/cg/input.xml similarity index 100% rename from examples/pes/geop/waterbox/cg/input.xml rename to examples/temp/pes/geop/waterbox/cg/input.xml diff --git a/examples/temp/pes/geop/waterbox/cg/water_216.xyz b/examples/temp/pes/geop/waterbox/cg/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/temp/pes/geop/waterbox/cg/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/pes/geop/waterbox/lbfgs/input.xml b/examples/temp/pes/geop/waterbox/lbfgs/input.xml similarity index 100% rename from examples/pes/geop/waterbox/lbfgs/input.xml rename to examples/temp/pes/geop/waterbox/lbfgs/input.xml diff --git a/examples/temp/pes/geop/waterbox/lbfgs/water_216.xyz b/examples/temp/pes/geop/waterbox/lbfgs/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/temp/pes/geop/waterbox/lbfgs/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/pes/geop/waterbox/sd/input.xml b/examples/temp/pes/geop/waterbox/sd/input.xml similarity index 100% rename from examples/pes/geop/waterbox/sd/input.xml rename to examples/temp/pes/geop/waterbox/sd/input.xml diff --git a/examples/temp/pes/geop/waterbox/sd/water_216.xyz b/examples/temp/pes/geop/waterbox/sd/water_216.xyz new file mode 120000 index 000000000..95291df24 --- /dev/null +++ b/examples/temp/pes/geop/waterbox/sd/water_216.xyz @@ -0,0 +1 @@ +../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/pes/geop/waterhexamers/book/init.xyz b/examples/temp/pes/geop/waterhexamers/book/init.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/book/init.xyz rename to examples/temp/pes/geop/waterhexamers/book/init.xyz diff --git a/examples/pes/geop/waterhexamers/book/input.xml b/examples/temp/pes/geop/waterhexamers/book/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/book/input.xml rename to examples/temp/pes/geop/waterhexamers/book/input.xml diff --git a/examples/pes/geop/waterhexamers/cage/init.xyz b/examples/temp/pes/geop/waterhexamers/cage/init.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/cage/init.xyz rename to examples/temp/pes/geop/waterhexamers/cage/init.xyz diff --git a/examples/pes/geop/waterhexamers/cage/input.xml b/examples/temp/pes/geop/waterhexamers/cage/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/cage/input.xml rename to examples/temp/pes/geop/waterhexamers/cage/input.xml diff --git a/examples/pes/geop/waterhexamers/prism/init.xyz b/examples/temp/pes/geop/waterhexamers/prism/init.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/prism/init.xyz rename to examples/temp/pes/geop/waterhexamers/prism/init.xyz diff --git a/examples/pes/geop/waterhexamers/prism/input.xml b/examples/temp/pes/geop/waterhexamers/prism/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/prism/input.xml rename to examples/temp/pes/geop/waterhexamers/prism/input.xml diff --git a/examples/pes/geop/waterhexamers/ring/bfgs/input.xml b/examples/temp/pes/geop/waterhexamers/ring/bfgs/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/ring/bfgs/input.xml rename to examples/temp/pes/geop/waterhexamers/ring/bfgs/input.xml diff --git a/examples/pes/geop/waterhexamers/ring/bfgs/waterhexamer_ring.xyz b/examples/temp/pes/geop/waterhexamers/ring/bfgs/waterhexamer_ring.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/ring/bfgs/waterhexamer_ring.xyz rename to examples/temp/pes/geop/waterhexamers/ring/bfgs/waterhexamer_ring.xyz diff --git a/examples/pes/geop/waterhexamers/ring/cg/input.xml b/examples/temp/pes/geop/waterhexamers/ring/cg/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/ring/cg/input.xml rename to examples/temp/pes/geop/waterhexamers/ring/cg/input.xml diff --git a/examples/pes/geop/waterhexamers/ring/cg/waterhexamer_ring.xyz b/examples/temp/pes/geop/waterhexamers/ring/cg/waterhexamer_ring.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/ring/cg/waterhexamer_ring.xyz rename to examples/temp/pes/geop/waterhexamers/ring/cg/waterhexamer_ring.xyz diff --git a/examples/pes/geop/waterhexamers/ring/lbfgs/input.xml b/examples/temp/pes/geop/waterhexamers/ring/lbfgs/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/ring/lbfgs/input.xml rename to examples/temp/pes/geop/waterhexamers/ring/lbfgs/input.xml diff --git a/examples/pes/geop/waterhexamers/ring/lbfgs/waterhexamer_ring.xyz b/examples/temp/pes/geop/waterhexamers/ring/lbfgs/waterhexamer_ring.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/ring/lbfgs/waterhexamer_ring.xyz rename to examples/temp/pes/geop/waterhexamers/ring/lbfgs/waterhexamer_ring.xyz diff --git a/examples/pes/geop/waterhexamers/ring/sd/input.xml b/examples/temp/pes/geop/waterhexamers/ring/sd/input.xml similarity index 100% rename from examples/pes/geop/waterhexamers/ring/sd/input.xml rename to examples/temp/pes/geop/waterhexamers/ring/sd/input.xml diff --git a/examples/pes/geop/waterhexamers/ring/sd/waterhexamer_ring.xyz b/examples/temp/pes/geop/waterhexamers/ring/sd/waterhexamer_ring.xyz similarity index 100% rename from examples/pes/geop/waterhexamers/ring/sd/waterhexamer_ring.xyz rename to examples/temp/pes/geop/waterhexamers/ring/sd/waterhexamer_ring.xyz diff --git a/examples/pes/lock_mode/Makefile b/examples/temp/pes/lock_mode/Makefile similarity index 100% rename from examples/pes/lock_mode/Makefile rename to examples/temp/pes/lock_mode/Makefile diff --git a/examples/pes/lock_mode/init.xyz b/examples/temp/pes/lock_mode/init.xyz similarity index 100% rename from examples/pes/lock_mode/init.xyz rename to examples/temp/pes/lock_mode/init.xyz diff --git a/examples/pes/lock_mode/input.xml b/examples/temp/pes/lock_mode/input.xml similarity index 100% rename from examples/pes/lock_mode/input.xml rename to examples/temp/pes/lock_mode/input.xml diff --git a/examples/pes/lock_mode/test_settings.dat b/examples/temp/pes/lock_mode/test_settings.dat similarity index 100% rename from examples/pes/lock_mode/test_settings.dat rename to examples/temp/pes/lock_mode/test_settings.dat diff --git a/examples/pes/neb/README.md b/examples/temp/pes/neb/README.md similarity index 100% rename from examples/pes/neb/README.md rename to examples/temp/pes/neb/README.md diff --git a/examples/temp/pes/neb/h5o2.dms4B.coeff.com.dat b/examples/temp/pes/neb/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/temp/pes/neb/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/temp/pes/neb/h5o2.pes4B.coeff.dat b/examples/temp/pes/neb/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/temp/pes/neb/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/neb/init.xyz b/examples/temp/pes/neb/init.xyz similarity index 100% rename from examples/pes/neb/init.xyz rename to examples/temp/pes/neb/init.xyz diff --git a/examples/pes/neb/input.xml b/examples/temp/pes/neb/input.xml similarity index 100% rename from examples/pes/neb/input.xml rename to examples/temp/pes/neb/input.xml diff --git a/examples/pes/neb/plot-bells.plt b/examples/temp/pes/neb/plot-bells.plt similarity index 100% rename from examples/pes/neb/plot-bells.plt rename to examples/temp/pes/neb/plot-bells.plt diff --git a/examples/pes/neb/plot-converg.plt b/examples/temp/pes/neb/plot-converg.plt similarity index 100% rename from examples/pes/neb/plot-converg.plt rename to examples/temp/pes/neb/plot-converg.plt diff --git a/examples/pes/pswater/README.md b/examples/temp/pes/pswater/README.md similarity index 100% rename from examples/pes/pswater/README.md rename to examples/temp/pes/pswater/README.md diff --git a/examples/temp/pes/pswater/combine-extras/h2o_3.xyz b/examples/temp/pes/pswater/combine-extras/h2o_3.xyz new file mode 120000 index 000000000..437d300a1 --- /dev/null +++ b/examples/temp/pes/pswater/combine-extras/h2o_3.xyz @@ -0,0 +1 @@ +../../../init_files/h2o_3.xyz \ No newline at end of file diff --git a/examples/pes/pswater/combine-extras/input.xml b/examples/temp/pes/pswater/combine-extras/input.xml similarity index 97% rename from examples/pes/pswater/combine-extras/input.xml rename to examples/temp/pes/pswater/combine-extras/input.xml index 9045e03a9..6c485fabe 100644 --- a/examples/pes/pswater/combine-extras/input.xml +++ b/examples/temp/pes/pswater/combine-extras/input.xml @@ -32,7 +32,7 @@ - h2o.xyz + h2o_3.xyz [ 10.0, 10.0, 10.0 ] 300 diff --git a/examples/pes/pswater/combine-extras/test_settings.dat b/examples/temp/pes/pswater/combine-extras/test_settings.dat similarity index 100% rename from examples/pes/pswater/combine-extras/test_settings.dat rename to examples/temp/pes/pswater/combine-extras/test_settings.dat diff --git a/examples/temp/pes/pswater/committee-extras/h2o_3.xyz b/examples/temp/pes/pswater/committee-extras/h2o_3.xyz new file mode 120000 index 000000000..437d300a1 --- /dev/null +++ b/examples/temp/pes/pswater/committee-extras/h2o_3.xyz @@ -0,0 +1 @@ +../../../init_files/h2o_3.xyz \ No newline at end of file diff --git a/examples/pes/pswater/committee-extras/input.xml b/examples/temp/pes/pswater/committee-extras/input.xml similarity index 97% rename from examples/pes/pswater/committee-extras/input.xml rename to examples/temp/pes/pswater/committee-extras/input.xml index bb3eea3fb..0d610d00c 100644 --- a/examples/pes/pswater/committee-extras/input.xml +++ b/examples/temp/pes/pswater/committee-extras/input.xml @@ -33,7 +33,7 @@ - h2o.xyz + h2o_3.xyz [ 10.0, 10.0, 10.0 ] 300 diff --git a/examples/pes/pswater/committee-extras/test_settings.dat b/examples/temp/pes/pswater/committee-extras/test_settings.dat similarity index 100% rename from examples/pes/pswater/committee-extras/test_settings.dat rename to examples/temp/pes/pswater/committee-extras/test_settings.dat diff --git a/examples/temp/pes/pswater/contract-extras/h2o_3.xyz b/examples/temp/pes/pswater/contract-extras/h2o_3.xyz new file mode 120000 index 000000000..437d300a1 --- /dev/null +++ b/examples/temp/pes/pswater/contract-extras/h2o_3.xyz @@ -0,0 +1 @@ +../../../init_files/h2o_3.xyz \ No newline at end of file diff --git a/examples/pes/pswater/contract-extras/input.xml b/examples/temp/pes/pswater/contract-extras/input.xml similarity index 97% rename from examples/pes/pswater/contract-extras/input.xml rename to examples/temp/pes/pswater/contract-extras/input.xml index 2e293e28d..16b460fd7 100644 --- a/examples/pes/pswater/contract-extras/input.xml +++ b/examples/temp/pes/pswater/contract-extras/input.xml @@ -22,7 +22,7 @@ - h2o.xyz + h2o_3.xyz [ 10.0, 10.0, 10.0 ] 300 diff --git a/examples/pes/pswater/contract-extras/test_settings.dat b/examples/temp/pes/pswater/contract-extras/test_settings.dat similarity index 100% rename from examples/pes/pswater/contract-extras/test_settings.dat rename to examples/temp/pes/pswater/contract-extras/test_settings.dat diff --git a/examples/temp/pes/pswater/nvt/h2o_3.xyz b/examples/temp/pes/pswater/nvt/h2o_3.xyz new file mode 120000 index 000000000..437d300a1 --- /dev/null +++ b/examples/temp/pes/pswater/nvt/h2o_3.xyz @@ -0,0 +1 @@ +../../../init_files/h2o_3.xyz \ No newline at end of file diff --git a/examples/pes/pswater/nvt/input.xml b/examples/temp/pes/pswater/nvt/input.xml similarity index 97% rename from examples/pes/pswater/nvt/input.xml rename to examples/temp/pes/pswater/nvt/input.xml index ceeb5d36c..4af020049 100644 --- a/examples/pes/pswater/nvt/input.xml +++ b/examples/temp/pes/pswater/nvt/input.xml @@ -24,7 +24,7 @@ - h2o.xyz + h2o_3.xyz [ 10.0, 10.0, 10.0 ] 300 diff --git a/examples/pes/pswater/nvt/test_settings.dat b/examples/temp/pes/pswater/nvt/test_settings.dat similarity index 100% rename from examples/pes/pswater/nvt/test_settings.dat rename to examples/temp/pes/pswater/nvt/test_settings.dat diff --git a/examples/pes/pswater/phonon/init.xyz b/examples/temp/pes/pswater/phonon/init.xyz similarity index 100% rename from examples/pes/pswater/phonon/init.xyz rename to examples/temp/pes/pswater/phonon/init.xyz diff --git a/examples/pes/pswater/phonon/input.xml b/examples/temp/pes/pswater/phonon/input.xml similarity index 100% rename from examples/pes/pswater/phonon/input.xml rename to examples/temp/pes/pswater/phonon/input.xml diff --git a/examples/pes/qtip4pf/h2o-piglet/input.xml b/examples/temp/pes/qtip4pf/h2o-piglet/input.xml similarity index 100% rename from examples/pes/qtip4pf/h2o-piglet/input.xml rename to examples/temp/pes/qtip4pf/h2o-piglet/input.xml diff --git a/examples/temp/pes/qtip4pf/h2o-piglet/water_216.xyz b/examples/temp/pes/qtip4pf/h2o-piglet/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/temp/pes/qtip4pf/h2o-piglet/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/temp/pes/zundel-remd-open/h5o2+.xyz b/examples/temp/pes/zundel-remd-open/h5o2+.xyz new file mode 120000 index 000000000..3fa75563d --- /dev/null +++ b/examples/temp/pes/zundel-remd-open/h5o2+.xyz @@ -0,0 +1 @@ +../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/temp/pes/zundel-remd-open/h5o2.dms4B.coeff.com.dat b/examples/temp/pes/zundel-remd-open/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/temp/pes/zundel-remd-open/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/temp/pes/zundel-remd-open/h5o2.pes4B.coeff.dat b/examples/temp/pes/zundel-remd-open/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/temp/pes/zundel-remd-open/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel-remd-open/input.xml b/examples/temp/pes/zundel-remd-open/input.xml similarity index 100% rename from examples/pes/zundel-remd-open/input.xml rename to examples/temp/pes/zundel-remd-open/input.xml diff --git a/examples/temp/pes/zundel-remd-open/test_settings.dat b/examples/temp/pes/zundel-remd-open/test_settings.dat new file mode 100644 index 000000000..644074ecd --- /dev/null +++ b/examples/temp/pes/zundel-remd-open/test_settings.dat @@ -0,0 +1 @@ +driver_model zundel diff --git a/examples/temp/pes/zundel-remd/h5o2+.xyz b/examples/temp/pes/zundel-remd/h5o2+.xyz new file mode 120000 index 000000000..3fa75563d --- /dev/null +++ b/examples/temp/pes/zundel-remd/h5o2+.xyz @@ -0,0 +1 @@ +../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/temp/pes/zundel-remd/h5o2.dms4B.coeff.com.dat b/examples/temp/pes/zundel-remd/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/temp/pes/zundel-remd/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/temp/pes/zundel-remd/h5o2.pes4B.coeff.dat b/examples/temp/pes/zundel-remd/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/temp/pes/zundel-remd/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel-remd/input.xml b/examples/temp/pes/zundel-remd/input.xml similarity index 100% rename from examples/pes/zundel-remd/input.xml rename to examples/temp/pes/zundel-remd/input.xml diff --git a/examples/temp/pes/zundel-remd/test_settings.dat b/examples/temp/pes/zundel-remd/test_settings.dat new file mode 100644 index 000000000..644074ecd --- /dev/null +++ b/examples/temp/pes/zundel-remd/test_settings.dat @@ -0,0 +1 @@ +driver_model zundel diff --git a/examples/pes/zundel-systempart/double.xyz b/examples/temp/pes/zundel-systempart/double.xyz similarity index 100% rename from examples/pes/zundel-systempart/double.xyz rename to examples/temp/pes/zundel-systempart/double.xyz diff --git a/examples/temp/pes/zundel-systempart/h5o2.dms4B.coeff.com.dat b/examples/temp/pes/zundel-systempart/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/temp/pes/zundel-systempart/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/temp/pes/zundel-systempart/h5o2.pes4B.coeff.dat b/examples/temp/pes/zundel-systempart/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/temp/pes/zundel-systempart/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel-systempart/input.xml b/examples/temp/pes/zundel-systempart/input.xml similarity index 100% rename from examples/pes/zundel-systempart/input.xml rename to examples/temp/pes/zundel-systempart/input.xml diff --git a/examples/pes/zundel-systempart/test_settings.dat b/examples/temp/pes/zundel-systempart/test_settings.dat similarity index 100% rename from examples/pes/zundel-systempart/test_settings.dat rename to examples/temp/pes/zundel-systempart/test_settings.dat diff --git a/examples/temp/pes/zundel/h5o2+.xyz b/examples/temp/pes/zundel/h5o2+.xyz new file mode 120000 index 000000000..3fa75563d --- /dev/null +++ b/examples/temp/pes/zundel/h5o2+.xyz @@ -0,0 +1 @@ +../../init_files/h5o2+.xyz \ No newline at end of file diff --git a/examples/temp/pes/zundel/h5o2.dms4B.coeff.com.dat b/examples/temp/pes/zundel/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/temp/pes/zundel/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/temp/pes/zundel/h5o2.pes4B.coeff.dat b/examples/temp/pes/zundel/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/temp/pes/zundel/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/pes/zundel/input.xml b/examples/temp/pes/zundel/input.xml similarity index 96% rename from examples/pes/zundel/input.xml rename to examples/temp/pes/zundel/input.xml index da5f6587c..02479477c 100644 --- a/examples/pes/zundel/input.xml +++ b/examples/temp/pes/zundel/input.xml @@ -23,7 +23,7 @@ - init.xyz + h5o2+.xyz [ 25.29166, 0, 0, 0, 25.29166, 0, 0, 0, 25.29166 ] diff --git a/examples/temp/pes/zundel/test_settings.dat b/examples/temp/pes/zundel/test_settings.dat new file mode 100644 index 000000000..644074ecd --- /dev/null +++ b/examples/temp/pes/zundel/test_settings.dat @@ -0,0 +1 @@ +driver_model zundel diff --git a/examples/ph2/Makefile b/examples/temp/ph2/Makefile similarity index 100% rename from examples/ph2/Makefile rename to examples/temp/ph2/Makefile diff --git a/examples/ph2/README b/examples/temp/ph2/README similarity index 100% rename from examples/ph2/README rename to examples/temp/ph2/README diff --git a/examples/ph2/mht-14K/init.xyz b/examples/temp/ph2/mht-14K/init.xyz similarity index 100% rename from examples/ph2/mht-14K/init.xyz rename to examples/temp/ph2/mht-14K/init.xyz diff --git a/examples/ph2/mht-17K/init.xyz b/examples/temp/ph2/mht-17K/init.xyz similarity index 100% rename from examples/ph2/mht-17K/init.xyz rename to examples/temp/ph2/mht-17K/init.xyz diff --git a/examples/ph2/mht-20K/init.xyz b/examples/temp/ph2/mht-20K/init.xyz similarity index 100% rename from examples/ph2/mht-20K/init.xyz rename to examples/temp/ph2/mht-20K/init.xyz diff --git a/examples/ph2/mht-25K/init.xyz b/examples/temp/ph2/mht-25K/init.xyz similarity index 100% rename from examples/ph2/mht-25K/init.xyz rename to examples/temp/ph2/mht-25K/init.xyz diff --git a/examples/ph2/nst-cubic/init.xyz b/examples/temp/ph2/nst-cubic/init.xyz similarity index 100% rename from examples/ph2/nst-cubic/init.xyz rename to examples/temp/ph2/nst-cubic/init.xyz diff --git a/examples/ph2/nst-cubic/input.xml b/examples/temp/ph2/nst-cubic/input.xml similarity index 100% rename from examples/ph2/nst-cubic/input.xml rename to examples/temp/ph2/nst-cubic/input.xml diff --git a/examples/ph2/nst-cubic/test_settings.dat b/examples/temp/ph2/nst-cubic/test_settings.dat similarity index 100% rename from examples/ph2/nst-cubic/test_settings.dat rename to examples/temp/ph2/nst-cubic/test_settings.dat diff --git a/examples/ph2/nvt/init.xyz b/examples/temp/ph2/nvt/init.xyz similarity index 100% rename from examples/ph2/nvt/init.xyz rename to examples/temp/ph2/nvt/init.xyz diff --git a/examples/ph2/nvt/input.xml b/examples/temp/ph2/nvt/input.xml similarity index 100% rename from examples/ph2/nvt/input.xml rename to examples/temp/ph2/nvt/input.xml diff --git a/examples/ph2/nvt/test_settings.dat b/examples/temp/ph2/nvt/test_settings.dat similarity index 100% rename from examples/ph2/nvt/test_settings.dat rename to examples/temp/ph2/nvt/test_settings.dat diff --git a/examples/tutorial/tutorial-1/our_ref.pdb b/examples/temp/ph2/remd/our_ref.pdb old mode 100755 new mode 100644 similarity index 100% rename from examples/tutorial/tutorial-1/our_ref.pdb rename to examples/temp/ph2/remd/our_ref.pdb diff --git a/examples/tutorial/tutorial-1/our_ref.xyz b/examples/temp/ph2/remd/our_ref.xyz similarity index 100% rename from examples/tutorial/tutorial-1/our_ref.xyz rename to examples/temp/ph2/remd/our_ref.xyz diff --git a/examples/ph2/remd/remd.xml b/examples/temp/ph2/remd/remd.xml similarity index 100% rename from examples/ph2/remd/remd.xml rename to examples/temp/ph2/remd/remd.xml diff --git a/examples/ph2/remd/remd_npt.xml b/examples/temp/ph2/remd/remd_npt.xml similarity index 100% rename from examples/ph2/remd/remd_npt.xml rename to examples/temp/ph2/remd/remd_npt.xml diff --git a/examples/ph2/rpmd/Makefile b/examples/temp/ph2/rpmd/Makefile similarity index 100% rename from examples/ph2/rpmd/Makefile rename to examples/temp/ph2/rpmd/Makefile diff --git a/examples/ph2/rpmd/README b/examples/temp/ph2/rpmd/README similarity index 100% rename from examples/ph2/rpmd/README rename to examples/temp/ph2/rpmd/README diff --git a/examples/ph2/rpmd/consolidate.f b/examples/temp/ph2/rpmd/consolidate.f similarity index 100% rename from examples/ph2/rpmd/consolidate.f rename to examples/temp/ph2/rpmd/consolidate.f diff --git a/examples/ph2/rpmd/start-1.chk b/examples/temp/ph2/rpmd/start-1.chk similarity index 100% rename from examples/ph2/rpmd/start-1.chk rename to examples/temp/ph2/rpmd/start-1.chk diff --git a/examples/ph2/rpmd/start-2.chk b/examples/temp/ph2/rpmd/start-2.chk similarity index 100% rename from examples/ph2/rpmd/start-2.chk rename to examples/temp/ph2/rpmd/start-2.chk diff --git a/examples/ph2/rpmd/start-3.chk b/examples/temp/ph2/rpmd/start-3.chk similarity index 100% rename from examples/ph2/rpmd/start-3.chk rename to examples/temp/ph2/rpmd/start-3.chk diff --git a/examples/ph2/rpmd/start-4.chk b/examples/temp/ph2/rpmd/start-4.chk similarity index 100% rename from examples/ph2/rpmd/start-4.chk rename to examples/temp/ph2/rpmd/start-4.chk diff --git a/examples/ph2/rpmd/vel_est.f b/examples/temp/ph2/rpmd/vel_est.f similarity index 100% rename from examples/ph2/rpmd/vel_est.f rename to examples/temp/ph2/rpmd/vel_est.f diff --git a/examples/ppi/LJ/Makefile b/examples/temp/ppi/LJ/Makefile similarity index 100% rename from examples/ppi/LJ/Makefile rename to examples/temp/ppi/LJ/Makefile diff --git a/examples/ppi/LJ/init.xyz b/examples/temp/ppi/LJ/init.xyz similarity index 100% rename from examples/ppi/LJ/init.xyz rename to examples/temp/ppi/LJ/init.xyz diff --git a/examples/ppi/LJ/input.xml b/examples/temp/ppi/LJ/input.xml similarity index 100% rename from examples/ppi/LJ/input.xml rename to examples/temp/ppi/LJ/input.xml diff --git a/examples/ppi/LJ/ppi.sh b/examples/temp/ppi/LJ/ppi.sh similarity index 100% rename from examples/ppi/LJ/ppi.sh rename to examples/temp/ppi/LJ/ppi.sh diff --git a/examples/ppi/harmonic/Makefile b/examples/temp/ppi/harmonic/Makefile similarity index 100% rename from examples/ppi/harmonic/Makefile rename to examples/temp/ppi/harmonic/Makefile diff --git a/examples/ppi/harmonic/README b/examples/temp/ppi/harmonic/README similarity index 100% rename from examples/ppi/harmonic/README rename to examples/temp/ppi/harmonic/README diff --git a/examples/ppi/harmonic/init.xyz b/examples/temp/ppi/harmonic/init.xyz similarity index 100% rename from examples/ppi/harmonic/init.xyz rename to examples/temp/ppi/harmonic/init.xyz diff --git a/examples/ppi/harmonic/input.xml b/examples/temp/ppi/harmonic/input.xml similarity index 100% rename from examples/ppi/harmonic/input.xml rename to examples/temp/ppi/harmonic/input.xml diff --git a/examples/ppi/harmonic/ppi.sh b/examples/temp/ppi/harmonic/ppi.sh similarity index 100% rename from examples/ppi/harmonic/ppi.sh rename to examples/temp/ppi/harmonic/ppi.sh diff --git a/examples/ppi/qtip4pf/Makefile b/examples/temp/ppi/qtip4pf/Makefile similarity index 100% rename from examples/ppi/qtip4pf/Makefile rename to examples/temp/ppi/qtip4pf/Makefile diff --git a/examples/ppi/qtip4pf/input.xml b/examples/temp/ppi/qtip4pf/input.xml similarity index 100% rename from examples/ppi/qtip4pf/input.xml rename to examples/temp/ppi/qtip4pf/input.xml diff --git a/examples/ppi/qtip4pf/ppi.sh b/examples/temp/ppi/qtip4pf/ppi.sh similarity index 100% rename from examples/ppi/qtip4pf/ppi.sh rename to examples/temp/ppi/qtip4pf/ppi.sh diff --git a/examples/lammps/h2o-pimd+sc+mts/water_216.xyz b/examples/temp/ppi/qtip4pf/water_216.xyz similarity index 100% rename from examples/lammps/h2o-pimd+sc+mts/water_216.xyz rename to examples/temp/ppi/qtip4pf/water_216.xyz diff --git a/examples/tools/getacf/init.chk b/examples/temp/tools/getacf/init.chk similarity index 100% rename from examples/tools/getacf/init.chk rename to examples/temp/tools/getacf/init.chk diff --git a/examples/tools/getacf/input.xml b/examples/temp/tools/getacf/input.xml similarity index 100% rename from examples/tools/getacf/input.xml rename to examples/temp/tools/getacf/input.xml diff --git a/examples/tools/gleacf/h2o-gle/README b/examples/temp/tools/gleacf/h2o-gle/README similarity index 100% rename from examples/tools/gleacf/h2o-gle/README rename to examples/temp/tools/gleacf/h2o-gle/README diff --git a/examples/tools/gleacf/h2o-gle/init.xyz b/examples/temp/tools/gleacf/h2o-gle/init.xyz similarity index 100% rename from examples/tools/gleacf/h2o-gle/init.xyz rename to examples/temp/tools/gleacf/h2o-gle/init.xyz diff --git a/examples/tools/gleacf/h2o-gle/input.xml b/examples/temp/tools/gleacf/h2o-gle/input.xml similarity index 100% rename from examples/tools/gleacf/h2o-gle/input.xml rename to examples/temp/tools/gleacf/h2o-gle/input.xml diff --git a/examples/tools/gleacf/h2o-gle/simulation-gle01.vvac b/examples/temp/tools/gleacf/h2o-gle/simulation-gle01.vvac similarity index 100% rename from examples/tools/gleacf/h2o-gle/simulation-gle01.vvac rename to examples/temp/tools/gleacf/h2o-gle/simulation-gle01.vvac diff --git a/examples/tools/gleacf/h2o-gle/simulation-svr.vvac b/examples/temp/tools/gleacf/h2o-gle/simulation-svr.vvac similarity index 100% rename from examples/tools/gleacf/h2o-gle/simulation-svr.vvac rename to examples/temp/tools/gleacf/h2o-gle/simulation-svr.vvac diff --git a/examples/tools/gleacf/h2o-wn/README b/examples/temp/tools/gleacf/h2o-wn/README similarity index 100% rename from examples/tools/gleacf/h2o-wn/README rename to examples/temp/tools/gleacf/h2o-wn/README diff --git a/examples/tools/gleacf/h2o-wn/init.xyz b/examples/temp/tools/gleacf/h2o-wn/init.xyz similarity index 100% rename from examples/tools/gleacf/h2o-wn/init.xyz rename to examples/temp/tools/gleacf/h2o-wn/init.xyz diff --git a/examples/tools/gleacf/h2o-wn/input.xml b/examples/temp/tools/gleacf/h2o-wn/input.xml similarity index 100% rename from examples/tools/gleacf/h2o-wn/input.xml rename to examples/temp/tools/gleacf/h2o-wn/input.xml diff --git a/examples/tools/gleacf/h2o-wn/simulation-svr.vvac b/examples/temp/tools/gleacf/h2o-wn/simulation-svr.vvac similarity index 100% rename from examples/tools/gleacf/h2o-wn/simulation-svr.vvac rename to examples/temp/tools/gleacf/h2o-wn/simulation-svr.vvac diff --git a/examples/tools/gleacf/h2o-wn/simulation-wle1e1.vvac b/examples/temp/tools/gleacf/h2o-wn/simulation-wle1e1.vvac similarity index 100% rename from examples/tools/gleacf/h2o-wn/simulation-wle1e1.vvac rename to examples/temp/tools/gleacf/h2o-wn/simulation-wle1e1.vvac diff --git a/examples/tutorial/README.md b/examples/tutorial/README.md deleted file mode 100644 index 7e7fb64da..000000000 --- a/examples/tutorial/README.md +++ /dev/null @@ -1,15 +0,0 @@ -Example with the rudimentary PH2 code -===================================== - -This gives an example of para-H2 with the isotropic Silvera-Goldman pair -potential, as discussed in the tutorial section of the user manual. Please -refer to this section for more detailed instructions on how to run this -example. - -To run tutorial 1: - -```bash -source /env.sh -i-pi tutorial-1.xml -i-pi-driver -m sg -h localhost -o 15 -p 31415 -``` \ No newline at end of file diff --git a/ipi/engine/motion/scphonons.py b/ipi/engine/motion/scphonons.py index 531d2ebc7..e0d1c3294 100644 --- a/ipi/engine/motion/scphonons.py +++ b/ipi/engine/motion/scphonons.py @@ -710,7 +710,7 @@ def weighted_force(self): """ # Creates new variable names for easier referencing. - qp, i = self.dm.beads.q, self.dm.isc - 1 + qp, Kp, i = self.dm.beads.q, self.dm.K, self.dm.isc - 1 # Takes the set of forces calculated at the previous step for (self.q, self.iD) avg_f = dstrip(self.f[i]).copy()[-1] * 0.0 diff --git a/ipi/engine/motion/vscf.py b/ipi/engine/motion/vscf.py index c4354ad49..1d876f2c7 100644 --- a/ipi/engine/motion/vscf.py +++ b/ipi/engine/motion/vscf.py @@ -1006,7 +1006,7 @@ def step(self, step=None): ) vigrid = np.asarray( [ - np.asscalar( + float( vspline(igrid[iinm]) - 0.5 * self.imm.w2[self.inm] * igrid[iinm] ** 2 - self.v0 diff --git a/ipi/engine/properties.py b/ipi/engine/properties.py index 86292b103..e8cc88185 100644 --- a/ipi/engine/properties.py +++ b/ipi/engine/properties.py @@ -1810,6 +1810,9 @@ def get_yama_estimators(self, fd_delta=-_DEFAULT_FINDIFF): computing finite-difference quantities. If it is negative, will be scaled down automatically to avoid discontinuities in the potential. """ + # Ugly but works + if type(fd_delta) == str: + fd_delta = np.float(fd_delta) dbeta = abs(float(fd_delta)) beta = 1.0 / (Constants.kb * self.ensemble.temp) diff --git a/ipi_tests/examples/exampletools.py b/ipi_tests/examples/exampletools.py index 98b349ed8..a78ac3c5d 100644 --- a/ipi_tests/examples/exampletools.py +++ b/ipi_tests/examples/exampletools.py @@ -1,6 +1,10 @@ import os from pathlib import Path -from ..test_tools import Runner, modify_xml_4_dummy_test + +#!try: +# from ..test_tools import Runner, modify_xml_4_dummy_test +# except: +from ipi_tests.test_tools import Runner, modify_xml_4_dummy_test def find_examples(parent, excluded_file="excluded_test.txt", examples=[]): @@ -23,7 +27,7 @@ def find_examples(parent, excluded_file="excluded_test.txt", examples=[]): for ff in folders: if os.path.isfile(Path(ff) / "input.xml"): - if ff not in excluded: + if ff not in excluded and "broken" not in ff: examples.append(ff) return examples diff --git a/ipi_tests/examples/excluded_test.txt b/ipi_tests/examples/excluded_test.txt index fb5efe622..c017e1db7 100644 --- a/ipi_tests/examples/excluded_test.txt +++ b/ipi_tests/examples/excluded_test.txt @@ -1,19 +1,22 @@ # Broken -lammps/h2o-planetary-64 # TypeError: string argument expected, got 'bytes' -ffdebye/single_particle -lammps/h2o-constraints -lammps/isof-vapor # Isotope-zeta-sc is stopping the termination of the run -lammps/isof-water # Isotope-zeta-sc is stopping the termination of the run -pes/neb # The nudged elastic band calculations have been temporarily disabled +broken/lammps/h2o-planetary-64 # TypeError: string argument expected, got 'bytes' +broken/ffdebye/single_particle +broken/lammps/h2o-constraints +broken/lammps/isof-vapor # Isotope-zeta-sc is stopping the termination of the run +broken/lammps/isof-water # Isotope-zeta-sc is stopping the termination of the run + +# Needs infrastructure fixing + +clients/fhi-aims/zundel # dummy driver has an issue with extra_type. example works with actual backends. + # Need of external dependency -yaff/mil53_ffyaff -yaff/mil53_ffsocket -plumed/zundel-remd-metad -plumed/zundel-metad -plumed/zundel-wte -ffsgdml/benzene-pimd.10 -ffsgdml/benzene-scpimd.10 -ASEClient/aims -ASEClient/aims_double_server -ASEClient/CP2K +clients/ffsgdml/ +clients/yaff/mil53_ffyaff +clients/yaff/mil53_ffsocket +clients/ffsgdml/benzene-pimd.10 +clients/ffsgdml/benzene-scpimd.10 + +features/metadynamics/zundel-remd-metad +features/metadynamics/zundel-metad +features/metadynamics/zundel-wte \ No newline at end of file diff --git a/ipi_tests/examples/test_examples.py b/ipi_tests/examples/test_examples.py index 307775eba..f93718a4f 100644 --- a/ipi_tests/examples/test_examples.py +++ b/ipi_tests/examples/test_examples.py @@ -3,8 +3,11 @@ import argparse from argparse import RawTextHelpFormatter import time -from .exampletools import find_examples, Runner_examples +try: + from .exampletools import find_examples, Runner_examples +except: + from exampletools import find_examples, Runner_examples """ Test that examples are not broken. Doesn't not check that output is correct.""" @@ -54,6 +57,7 @@ def test_example(ex, verbose=False): "\n" "type: python test_examples.py -f \n" "example python test_examples.py -f examples/MBPOL/splitting> \n" + "Note that the folder path is referenced to the i-pi root folder \n" "\n" "example: python test_examples.py examples/lammps/h2o-geop\n" "This script will recursively search for examples.\n" @@ -66,7 +70,7 @@ def test_example(ex, verbose=False): "--folder", type=str, nargs="+", - help="Folder(s) of the example to test. Example: -f examples/MBPOL/splitting", + help="Folder(s) of the example to test. Do not give absolute path. The path should be referenced to the i-pi root directory. Example: -f examples/MBPOL/splitting", ) parser.add_argument( "--test_all", action="store_true", help="Folder of the example to test"