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knc6 committed Jun 22, 2024
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11 changes: 11 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-10.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,11 @@
System
1.0
1.6777483798834445 -2.9059452409270157 -1.1e-15
1.6777483798834438 2.9059452409270126 -7e-16
-6.5e-15 -8e-16 6.220805465667012
V Se
1 2
direct
0.0 0.0 0.0
0.6666669999999968 0.3333330000000032 0.7479606991085345
0.3333330000000032 0.6666669999999968 0.252039300891465
12 changes: 12 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-107772.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,12 @@
System
1.0
4.376835486482439 0.0086562096165887 7.148251977291244
2.0211490103296166 3.8822313794698684 7.148251977291244
0.0142338540946976 0.008656214510917 8.38176620441039
Bi Sb
3 1
direct
0.11687114695010013 0.11687114695010009 0.11687114695134818
0.885057350916569 0.8850573509165686 0.8850573509144881
0.3806761740317465 0.3806761740317465 0.3806761740305207
0.6173953281015849 0.6173953281015848 0.6173953281036431
10 changes: 10 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-1372.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
System
1.0
3.5058938597621094 -3.081249e-10 2.0241289627124215
1.1686312862968669 3.3053879820023613 2.0241289627124215
-8.715088e-10 -6.162497e-10 4.048256928443838
Al As
1 1
direct
0.0 0.0 0.0
0.24999999999999997 0.25 0.24999999999999997
20 changes: 20 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-14014.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
System
1.0
4.157436115454804 -0.0 0.0
-0.0 7.038494037846648 0.0
0.0 0.0 7.411178065479046
Tb Mn Si
4 4 4
direct
0.25 0.5014870121743014 0.1863876024079978
0.75 0.49851298782569875 0.8136123975920022
0.25 0.0014870121743013 0.3136123975920026
0.75 0.9985129878256985 0.6863876024079979
0.75 0.8608859093979077 0.06027225572734521
0.25 0.1391140906020922 0.939727744272655
0.75 0.3608859093979077 0.43972774427265476
0.25 0.6391140906020923 0.5602722557273451
0.25 0.792634730215007 0.8919146343653592
0.75 0.207365269784993 0.10808536563464112
0.25 0.2926347302150071 0.6080853656346409
0.75 0.707365269784993 0.3919146343653588
15 changes: 15 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-14873.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
System
1.0
4.191262576674699 0.0 -0.0
-0.0 4.191262576674699 0.0
-0.0 0.0 4.191262576674699
Sr B
1 6
direct
0.0 0.0 0.0
0.2028453684309125 0.5 0.5
0.5 0.5 0.7971546315690875
0.5 0.5 0.2028453684309125
0.5 0.2028453684309125 0.5
0.5 0.7971546315690875 0.5
0.7971546315690875 0.5 0.5
12 changes: 12 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-15345.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,12 @@
System
1.0
3.5666343258756448 0.0 0.0
0.0 3.60492483256326 -1.0516480500920402
0.0 0.0043800721536433 3.7551864245512623
Y Co C
1 1 2
direct
0.0 0.9970518040927455 0.00294819590736377
0.5 0.6150401254054609 0.3849598745944179
0.5 0.15192770422861318 0.5440196337270639
0.5 0.4559803662731792 0.8480722957711558
10 changes: 10 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-1996.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
System
1.0
3.93712543178282 0.0 2.273100275741533
1.3123751439276066 3.7119571065192623 2.273100275741533
0.0 0.0 4.546200551483066
Na I
1 1
direct
0.0 0.0 0.0
0.5 0.5 0.5
9 changes: 9 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-21210.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,9 @@
System
1.0
1.6712283e-08 -2.508029669761222 3.5458136263853106
-2.172017276374766 1.254014874098203 3.545813646368687
-2.17201803290572 -1.254014795663004 -3.5458136064019246
Xe
1
direct
0.0 0.0 0.0
13 changes: 13 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-22556.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
System
1.0
3.790914410660539 -0.0 0.0
0.0 3.790914410660539 0.0
-0.0 -0.0 3.790914410660539
Sr Fe O
1 1 3
direct
0.4999990000000025 0.4999990000000025 0.4999990000000025
0.0 0.0 0.0
0.4999990000000025 0.0 0.0
0.0 0.4999990000000025 0.0
0.0 0.0 0.4999990000000025
16 changes: 16 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-28397.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,16 @@
System
1.0
0.0 -3.9587610833154616 0.0
-6.655928089533787 0.0 0.0
0.0 0.0 -23.94045079597872
Si S
4 4
direct
0.0 0.0 0.5217263648738928
0.0 0.5 0.5217263648738928
0.5 0.0 0.4661843287970869
0.5 0.5 0.4661843287970869
0.0524900550457348 0.7500000000000001 0.5792751627500841
0.9475099449542649 0.25 0.5792751627500841
0.4474867899417421 0.7500000000000001 0.40863414357892813
0.5525132100582582 0.25 0.40863414357892813
17 changes: 17 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-28565.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@
System
1.0
3.3542337275744103 0.0 0.0
-1.6771168637872051 2.904850045503021 0.0002624763854255
0.0 0.0027191662067697 29.227006366170723
Te Mo W Se S
2 2 1 2 2
direct
0.3332869375319439 0.6665748750638851 0.40880470960271253
0.3334050587801155 0.6668121175602401 0.2788667649202174
0.3335186248083656 0.6670362496167267 0.11458088390572692
0.6666801663591748 0.33335933271835083 0.3438741864905265
0.3331138284834239 0.6662286569668452 0.5825261819744669
0.6664959135073409 0.3329918270146898 0.5252624785410095
0.6664002633646019 0.3327995267292049 0.639695963563112
0.6669034856871763 0.33380597137434753 0.06276093238425431
0.6667957214778616 0.3335914429557147 0.1664678986179713
20 changes: 20 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-28634.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
System
1.0
3.2250494729190726 2.216578e-10 2.163e-13
-1.6125242360333125 2.7929740932668943 -8.4754501616e-06
6.6135e-12 -9.7386036979e-05 34.14068378844537
Mo W Se S
1 3 2 6
direct
0.33331504683701274 0.6666300936741254 0.0934536896030271
0.33331656497272827 0.6666341299456554 0.47208556491119213
0.6666698924990063 0.33333978499784117 0.28247993950367123
0.6666991220003533 0.3333972440007849 0.6548932577640771
0.33334341592455036 0.6666888318491291 0.3328984548376194
0.33332779768550075 0.6666565953711356 0.2320623862553914
0.33337390316228616 0.6667488063245635 0.7006769649140224
0.6666482437297062 0.33329648745935525 0.0479187308537724
0.6666490346540366 0.33329706930798436 0.4262562969343839
0.6666480620607286 0.33329512412140816 0.1390473399063092
0.6666512247313715 0.33330144946262313 0.5179005541158488
0.33335669174272836 0.6667143834853922 0.6090748204006833
20 changes: 20 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-28704.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
System
1.0
3.292134155794691 0.0 0.0
-1.6460670778973454 2.8510786681143565 -3.615752048e-06
0.0 -0.0001768206441563 34.978246270650075
Mo W Se S
3 1 6 2
direct
0.3333192249247229 0.6666384498494459 0.0966675137812058
0.6666558392026922 0.3333126784053811 0.2791091321598709
0.6666926464398288 0.3333852928796507 0.6584266681105794
0.3333321581155246 0.666664316231042 0.468712621722382
0.3333230348691514 0.6666470697383001 0.3273013286877133
0.3333590853838843 0.6667201707677635 0.7065686651425439
0.6666558450522622 0.3333116901045159 0.4202334807678751
0.6666765519168195 0.3333521038336415 0.5171906710959798
0.3333210915930135 0.6666421831860199 0.23092332016136433
0.3333560781404684 0.6667131562809414 0.6102231914914819
0.6666426939013361 0.33328538780266426 0.0528105185440566
0.6666647504603075 0.33332850092061717 0.1405808883349591
30 changes: 30 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-42300.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,30 @@
System
1.0
5.194393535053021 0.034577392554407 -4.9523273114e-06
2.153028708704779 4.72735668147013 -3.73465553323e-05
1.5206886157882826 -2.3464718870801353 8.330436594087969
Li Mn Cr O
4 3 3 12
direct
0.16966447553882844 0.8301970334723747 0.6605569345508427
0.8302011715915265 0.16966706473586296 0.33944417799875215
0.5800947610406406 0.9199998612743996 0.8398874954366794
0.9199980273839649 0.5800947192447456 0.16011167167032708
-1.954489619e-07 9.006772771999999e-07 -2.539188635e-07
0.3360465085243891 0.6639729239785194 0.3279302946298646
0.6639713575254087 0.3360472020186965 0.6720678224275533
0.08467498734116796 0.41531644060120726 0.8306539868780489
0.41531790100415245 0.08467328244008408 0.16934804712464238
0.7499993429865515 0.7499982052607397 0.500001183815335
0.8727721384770729 0.17597816052634066 0.8319022139728783
0.7816430635042374 0.7816431915534273 -1.1742013580000081e-07
0.5667201478544727 0.8743706849948725 0.3262118623990145
0.525579094104101 0.5255825355739964 0.4999985262026153
0.6559148822098795 0.29532040758430306 0.16808994773452818
0.21835655843364699 0.21835464991437428 4.655567088999997e-07
0.4518573962235184 0.10709729221187209 0.6737836680639248
0.1759777530687026 0.8727719310531143 0.16809706498534088
0.10709734988088745 0.4518582962888623 0.32621662001735124
0.8743719436348032 0.5667185654600829 0.6737898415006399
0.2953212852995689 0.6559151411942167 0.8319099625384035
0.9744210498214575 0.9744205099406256 0.49999958383554444
22 changes: 22 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-48166.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,22 @@
System
1.0
-0.0127275386492899 4.475342287282874 4.475342287282874
4.456801075726424 0.0348234079782807 4.42655690239239
4.456801075726424 4.42655690239239 0.0348234079782807
Li Mn O F
1 5 3 5
direct
0.6472714630906103 0.6084130139340697 0.6084130139340695
0.992844526494929 0.9685868196393626 0.9685868196393621
0.21927918901090707 0.28879130724660956 0.28879130724660956
0.6389053819101154 0.13349037804761768 0.6135321079330768
0.6389053819101153 0.6135321079330768 0.13349037804761774
0.12943749906585603 0.6254210515401791 0.6254210515401791
0.38378678560406687 0.3998132270233503 0.39981322702335026
0.8470868829476453 0.3876891490297202 0.3876891490297203
0.8609676061508487 0.8489324903657344 0.8489324903657341
0.38702895743887167 0.8716741936695006 0.3921690449931621
0.3870289574388717 0.3921690449931622 0.8716741936695005
0.8656843622803221 0.3783813995417081 0.8639037647508528
0.8656843622803222 0.8639037647508527 0.3783813995417078
0.386089644376503 0.8692030522850454 0.8692030522850452
13 changes: 13 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-50332.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
System
1.0
-2.2512310528422197 1.4964955426496451 4.920792210337369
2.2512310528422197 -1.4964955426496451 4.920792210337369
2.2512310528422197 1.4964955426496451 -4.920792210337369
Na Cu O
2 1 2
direct
0.6858955420425209 0.18589554204252068 0.5
0.3141044579574792 0.814104457957479 0.5
1.1417352937529443e-17 0.5 0.5
0.3670049776681319 0.3670049776681319 8.398296503492967e-18
0.6329950223318683 0.6329950223318683 -2.0407051056528864e-17
52 changes: 52 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-60702.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,52 @@
System
1.0
9.067075684180468 -0.0 0.0
-0.0 9.601395097069043 0.0
0.0 0.0 13.805400088543228
Pd Se Cl
4 32 8
direct
0.49999999999999994 0.0 0.0
0.49999999999999994 0.5 0.5
0.0 0.5 0.0
0.0 0.0 0.5
0.0890296642614067 0.3835712458566864 0.3735345418025448
0.41097033573859354 0.8835712458566864 0.6264654581974549
0.5890296642614069 0.6164287541433134 0.1264654581974553
0.7039670606211823 0.4830887496383727 0.3833625591369578
0.5880171858828603 0.3116584573099965 0.2715868211667293
0.41097033573859354 0.3835712458566864 0.8735345418025451
0.0890296642614067 0.8835712458566864 0.1264654581974553
0.9119828141171397 0.3116584573099965 0.7715868211667294
0.3770896109922794 0.1563811136145417 0.4724705583331981
0.1229103890077205 0.6563811136145415 0.5275294416668015
0.7960329393788177 0.4830887496383727 0.8833625591369582
0.6229103890077202 0.8436188863854585 0.5275294416668015
0.5880171858828603 0.8116584573099959 0.2284131788332707
0.08801718588286078 0.6883415426900041 0.2284131788332707
0.7960329393788177 0.983088749638372 0.6166374408630418
0.4119828141171393 0.6883415426900041 0.7284131788332705
0.4119828141171393 0.1883415426900036 0.7715868211667294
0.2960329393788176 0.0169112503616275 0.8833625591369582
0.1229103890077205 0.1563811136145417 0.9724705583331985
0.9109703357385931 0.6164287541433134 0.6264654581974549
0.20396706062118217 0.5169112503616279 0.116637440863042
0.8770896109922798 0.3436188863854581 0.4724705583331981
0.8770896109922798 0.8436188863854585 0.0275294416668019
0.3770896109922794 0.6563811136145415 0.0275294416668019
0.5890296642614069 0.116428754143314 0.3735345418025448
0.08801718588286078 0.1883415426900036 0.2715868211667293
0.20396706062118217 0.0169112503616275 0.3833625591369578
0.9109703357385931 0.116428754143314 0.8735345418025451
0.2960329393788176 0.5169112503616279 0.6166374408630418
0.9119828141171397 0.8116584573099959 0.7284131788332705
0.6229103890077202 0.3436188863854581 0.9724705583331985
0.7039670606211823 0.983088749638372 0.116637440863042
0.39703356529970957 0.6589107687488639 0.3911200742214518
0.8970335652997097 0.3410892312511363 0.1088799257785481
0.8970335652997097 0.8410892312511361 0.3911200742214518
0.10296643470029009 0.1589107687488638 0.6088799257785472
0.39703356529970957 0.1589107687488638 0.1088799257785481
0.6029664347002902 0.3410892312511363 0.6088799257785472
0.10296643470029009 0.6589107687488639 0.8911200742214528
0.6029664347002902 0.8410892312511361 0.8911200742214528
14 changes: 14 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-63912.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
System
1.0
0.0 4.893247728183244 4.893247728183244
4.893247728183244 0.0 4.893247728183244
4.893247728183244 4.893247728183244 0.0
Ba Ca Re
4 1 1
direct
0.11911220585518423 0.6269622647149372 0.6269622647149372
0.6269622647149372 0.6269622647149372 0.6269622647149372
0.6269622647149372 0.11911220585518423 0.6269622647149372
0.6269622647149372 0.6269622647149372 0.11911220585518421
0.25 0.25 0.25
0.0 0.0 0.0
14 changes: 14 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-64003.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
System
1.0
0.0 4.901572410735 4.901572410735
4.901572410735 0.0 4.901572410735
4.901572410735 4.901572410735 0.0
Ba Te Se
4 1 1
direct
0.12515186443486964 0.6249493785217126 0.6249493785217126
0.6249493785217126 0.6249493785217126 0.6249493785217126
0.6249493785217125 0.12515186443486964 0.6249493785217127
0.6249493785217126 0.6249493785217126 0.12515186443486961
0.0 0.0 0.0
0.25 0.25 0.25
14 changes: 14 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-64045.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
System
1.0
0.0 4.936437902689708 4.936437902689708
4.936437902689708 0.0 4.936437902689708
4.936437902689708 4.936437902689708 0.0
Ba Ta Zn
4 1 1
direct
0.12583664735322053 0.624721450882259 0.6247214508822589
0.624721450882259 0.624721450882259 0.624721450882259
0.624721450882259 0.12583664735322053 0.6247214508822589
0.624721450882259 0.624721450882259 0.12583664735322053
0.25000000000000006 0.25 0.24999999999999997
0.0 0.0 0.0
14 changes: 14 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-64240.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
System
1.0
-0.0 5.040771484524319 5.040771484524319
5.040771484524319 0.0 5.040771484524319
5.040771484524319 5.040771484524319 0.0
Ba Hg Pb
4 1 1
direct
0.1225216175990277 0.6258264608003209 0.6258264608003209
0.6258264608003209 0.6258264608003209 0.6258264608003209
0.6258264608003209 0.1225216175990277 0.6258264608003209
0.6258264608003209 0.6258264608003209 0.12252161759902766
0.25 0.25 0.25
0.0 0.0 0.0
14 changes: 14 additions & 0 deletions atomgpt/examples/forward_model/POSCAR-JVASP-64377.vasp
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
System
1.0
0.0 5.129874508851702 5.129874508851702
5.129874508851702 -0.0 5.129874508851702
5.129874508851702 5.129874508851702 0.0
Ba Li Hf
4 1 1
direct
0.12806946960819965 0.623976510130601 0.623976510130601
0.623976510130601 0.623976510130601 0.623976510130601
0.6239765101306008 0.12806946960819962 0.623976510130601
0.623976510130601 0.623976510130601 0.12806946960819957
0.0 0.0 0.0
0.25 0.25 0.25
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