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Interactive visualisation of atomic structures in documentation is broken #222
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I have no idea why they broke, must be related to one of my commits. They also stopped working locally when I build the documentation on my machine now. I will try figure out the source of the issue systematically. If no objections, I might try to get online documentation previews (#214) into the workflows on they way, to better see such issues before merging into master in the future. |
Great, thanks a lot for taking care of this! And I fully agree that online documentation previews would be super helpful. |
The issue persists locally, even if I roll back to commit |
On my browser (Firefox), all ngl widgets show errors like
and the browser console shows messages like
I don't understand how exactly providing ngl widgets in the documentation works, but I am doubting this issue is directly related to any specific recent commit. I feel this is either some version issue in all the javascript dependencies, or some issue with how the underlying data for these widgets is provided on the github pages, and changes that happened when publishing v0.8.1 recently. I will have to understand that better, but maybe @pastewka, @jameskermode you have a clearer idea? |
Indeed, I can confirm that going back to commit |
I am getting a little closer to the issue, on the branch |
I am looking at the diff
and the first widget within it as reference. diff --git a/applications/elastic_constants.html b/applications/elastic_constants.html
index 4f4a9eb1..9b319be5 100644
--- a/applications/elastic_constants.html
+++ b/applications/elastic_constants.html
@@ -24,7 +24,7 @@
<script src="../_static/copybutton.js?v=f281be69"></script>
<script>window.MathJax = {"options": {"processHtmlClass": "tex2jax_process|mathjax_process|math|output_area"}}</script>
<script defer="defer" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
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\nATOM 3 Cu MOL 1 3.200 2.513 1.873 1.00 0.00 CU \nATOM 4 Cu MOL 1 0.335 0.964 4.735 1.00 0.00 CU \nATOM 5 Zr MOL 1 4.393 4.689 0.691 1.00 0.00 ZR \nATOM 6 Cu MOL 1 4.242 3.979 3.669 1.00 0.00 CU \nATOM 7 Zr MOL 1 3.347 1.104 4.348 1.00 0.00 ZR \nATOM 8 Zr MOL 1 1.373 3.654 3.906 1.00 0.00 ZR \nATOM 9 Zr MOL 1 6.271 2.513 2.303 1.00 0.00 ZR \nATOM 10 Cu MOL 1 8.911 2.453 1.050 1.00 0.00 CU \nATOM 11 Cu MOL 1 9.734 2.550 3.451 1.00 0.00 CU \nATOM 12 Cu MOL 1 7.947 1.382 4.649 1.00 0.00 CU \nATOM 13 Zr MOL 1 7.918 4.633 4.438 1.00 0.00 ZR \nATOM 14 Cu MOL 1 10.579 4.389 1.933 1.00 0.00 CU \nATOM 15 Zr MOL 1 11.936 1.977 1.627 1.00 0.00 ZR \nATOM 16 Cu MOL 1 14.074 1.905 3.672 1.00 0.00 CU \nATOM 17 Zr MOL 1 14.969 4.637 3.399 1.00 0.00 ZR \nATOM 18 Zr MOL 1 11.941 4.018 4.399 1.00 0.00 ZR \nATOM 19 Zr MOL 1 13.120 4.896 0.488 1.00 0.00 ZR \nATOM 20 Zr MOL 1 11.706 0.842 4.887 1.00 0.00 ZR \nATOM 21 Cu MOL 1 20.030 2.626 2.709 1.00 0.00 CU \nATOM 22 Cu MOL 1 15.936 0.227 3.006 1.00 0.00 CU \nATOM 23 Cu MOL 1 16.527 2.328 4.324 1.00 0.00 CU \nATOM 24 Zr MOL 1 17.398 2.429 1.660 1.00 0.00 ZR \nATOM 25 Cu MOL 1 17.908 4.488 3.415 1.00 0.00 CU \nATOM 26 Zr MOL 1 18.597 0.301 4.081 1.00 0.00 ZR \nATOM 27 Cu MOL 1 19.376 4.738 1.338 1.00 0.00 CU \nATOM 28 Zr MOL 1 0.204 6.967 0.896 1.00 0.00 ZR \nATOM 29 Zr MOL 1 2.794 6.396 3.049 1.00 0.00 ZR \nATOM 30 Zr MOL 1 0.859 8.860 3.898 1.00 0.00 ZR \nATOM 31 Cu MOL 1 4.944 8.213 3.506 1.00 0.00 CU \nATOM 32 Zr MOL 1 3.274 9.676 1.657 1.00 0.00 ZR \nATOM 33 Cu MOL 1 3.267 8.233 5.247 1.00 0.00 CU \nATOM 34 Cu MOL 1 2.915 7.159 0.376 1.00 0.00 CU \nATOM 35 Zr MOL 1 7.923 5.294 1.243 1.00 0.00 ZR \nATOM 36 Cu MOL 1 5.727 5.836 3.036 1.00 0.00 CU \nATOM 37 Zr MOL 1 7.694 7.875 3.317 1.00 0.00 ZR \nATOM 38 Cu MOL 1 8.756 8.248 0.776 1.00 0.00 CU \nATOM 39 Cu MOL 1 10.005 6.239 3.413 1.00 0.00 CU \nATOM 40 Cu MOL 1 8.828 10.351 2.121 1.00 0.00 CU \nATOM 41 Zr MOL 1 8.721 10.166 5.063 1.00 0.00 ZR \nATOM 42 Cu MOL 1 6.725 10.178 0.406 1.00 0.00 CU \nATOM 43 Zr MOL 1 5.676 7.663 0.720 1.00 0.00 ZR \nATOM 44 Cu MOL 1 10.616 6.652 0.778 1.00 0.00 CU \nATOM 45 Cu MOL 1 10.993 9.879 0.907 1.00 0.00 CU \nATOM 46 Cu MOL 1 12.448 6.335 2.675 1.00 0.00 CU \nATOM 47 Cu MOL 1 12.729 8.074 0.580 1.00 0.00 CU \nATOM 48 Zr MOL 1 11.180 8.731 3.600 1.00 0.00 ZR \nATOM 49 Zr MOL 1 14.914 7.848 2.335 1.00 0.00 ZR \nATOM 50 Cu MOL 1 14.874 9.882 0.268 1.00 0.00 CU \nATOM 51 Cu MOL 1 13.881 9.572 4.317 1.00 0.00 CU \nATOM 52 Cu MOL 1 13.145 10.379 2.162 1.00 0.00 CU \nATOM 53 Zr MOL 1 16.482 5.327 0.674 1.00 0.00 ZR \nATOM 54 Cu MOL 1 18.218 6.825 2.100 1.00 0.00 CU \nATOM 55 Zr MOL 1 20.199 6.083 3.924 1.00 0.00 ZR \nATOM 56 Zr MOL 1 16.651 10.032 4.509 1.00 0.00 ZR \nATOM 57 Zr MOL 1 17.506 9.445 1.251 1.00 0.00 ZR \nATOM 58 Cu MOL 1 19.033 8.706 3.519 1.00 0.00 CU \nATOM 59 Zr MOL 1 16.924 6.931 4.708 1.00 0.00 ZR \nATOM 60 Cu MOL 1 20.416 9.765 1.532 1.00 0.00 CU \nATOM 61 Cu MOL 1 1.233 11.332 2.762 1.00 0.00 CU \nATOM 62 Cu MOL 1 3.801 12.566 2.231 1.00 0.00 CU \nATOM 63 Cu MOL 1 2.549 14.661 1.000 1.00 0.00 CU \nATOM 64 Zr MOL 1 1.824 13.804 3.866 1.00 0.00 ZR \nATOM 65 Zr MOL 1 3.380 11.028 4.790 1.00 0.00 ZR \nATOM 66 Cu MOL 1 4.652 13.624 4.315 1.00 0.00 CU \nATOM 67 Cu MOL 1 0.175 15.546 0.897 1.00 0.00 CU \nATOM 68 Cu MOL 1 0.543 11.478 5.258 1.00 0.00 CU \nATOM 69 Zr MOL 1 6.040 10.852 3.040 1.00 0.00 ZR \nATOM 70 Cu MOL 1 8.268 12.552 3.377 1.00 0.00 CU \nATOM 71 Cu MOL 1 6.293 13.582 2.217 1.00 0.00 CU \nATOM 72 Zr MOL 1 7.979 15.222 0.183 1.00 0.00 ZR \nATOM 73 Cu MOL 1 10.149 14.209 3.147 1.00 0.00 CU \nATOM 74 Zr MOL 1 7.167 15.224 4.324 1.00 0.00 ZR \nATOM 75 Cu MOL 1 7.812 12.356 0.780 1.00 0.00 CU \nATOM 76 Zr MOL 1 10.596 12.763 0.731 1.00 0.00 ZR \nATOM 77 Cu MOL 1 10.620 11.536 3.392 1.00 0.00 CU \nATOM 78 Zr MOL 1 15.671 12.030 2.262 1.00 0.00 ZR \nATOM 79 Zr MOL 1 11.609 15.712 1.274 1.00 0.00 ZR \nATOM 80 Zr MOL 1 12.817 13.145 3.388 1.00 0.00 ZR \nATOM 81 Cu MOL 1 13.510 13.630 0.698 1.00 0.00 CU \nATOM 82 Cu MOL 1 14.961 14.983 2.309 1.00 0.00 CU \nATOM 83 Cu MOL 1 13.999 15.262 4.740 1.00 0.00 CU \nATOM 84 Cu MOL 1 18.291 12.122 0.766 1.00 0.00 CU \nATOM 85 Zr MOL 1 19.354 11.641 3.470 1.00 0.00 ZR \nATOM 86 Cu MOL 1 17.107 14.431 1.110 1.00 0.00 CU \nATOM 87 Cu MOL 1 19.443 14.091 1.970 1.00 0.00 CU \nATOM 88 Zr MOL 1 17.408 14.258 4.054 1.00 0.00 ZR \nATOM 89 Zr MOL 1 2.360 17.578 0.024 1.00 0.00 ZR \nATOM 90 Zr MOL 1 4.796 15.775 2.010 1.00 0.00 ZR \nATOM 91 Cu MOL 1 1.144 20.153 0.517 1.00 0.00 CU \nATOM 92 Zr MOL 1 3.703 20.760 1.147 1.00 0.00 ZR \nATOM 93 Cu MOL 1 3.937 18.352 2.740 1.00 0.00 CU \nATOM 94 Cu MOL 1 4.956 18.299 0.516 1.00 0.00 CU \nATOM 95 Cu MOL 1 1.963 16.568 2.672 1.00 0.00 CU \nATOM 96 Zr MOL 1 1.553 19.510 3.380 1.00 0.00 ZR \nATOM 97 Cu MOL 1 0.004 17.936 1.500 1.00 0.00 CU \nATOM 98 Zr MOL 1 3.654 16.282 5.045 1.00 0.00 ZR \nATOM 99 Cu MOL 1 3.968 19.263 5.169 1.00 0.00 CU \nATOM 100 Zr MOL 1 6.922 20.900 0.403 1.00 0.00 ZR \nATOM 101 Zr MOL 1 9.283 20.788 2.700 1.00 0.00 ZR \nATOM 102 Zr MOL 1 5.988 20.486 3.518 1.00 0.00 ZR \nATOM 103 Cu MOL 1 9.259 16.424 2.551 1.00 0.00 CU \nATOM 104 Zr MOL 1 7.193 18.009 1.848 1.00 0.00 ZR \nATOM 105 Zr MOL 1 9.758 18.225 0.062 1.00 0.00 ZR \nATOM 106 Cu MOL 1 5.804 17.732 4.220 1.00 0.00 CU \nATOM 107 Zr MOL 1 8.580 18.313 4.695 1.00 0.00 ZR \nATOM 108 Cu MOL 1 11.404 20.237 1.039 1.00 0.00 CU \nATOM 109 Cu MOL 1 13.332 16.913 2.952 1.00 0.00 CU \nATOM 110 Zr MOL 1 15.601 17.765 1.552 1.00 0.00 ZR \nATOM 111 Cu MOL 1 10.980 18.277 2.798 1.00 0.00 CU \nATOM 112 Cu MOL 1 12.724 18.103 0.605 1.00 0.00 CU \nATOM 113 Zr MOL 1 13.353 19.923 2.960 1.00 0.00 ZR \nATOM 114 Zr MOL 1 11.186 16.251 4.973 1.00 0.00 ZR \nATOM 115 Cu MOL 1 11.289 19.121 5.221 1.00 0.00 CU \nATOM 116 Cu MOL 1 16.123 16.673 4.121 1.00 0.00 CU \nATOM 117 Cu MOL 1 18.780 16.164 0.542 1.00 0.00 CU \nATOM 118 Zr MOL 1 18.512 17.939 2.821 1.00 0.00 ZR \nATOM 119 Cu MOL 1 16.487 19.121 4.311 1.00 0.00 CU \nATOM 120 Zr MOL 1 20.501 15.944 3.910 1.00 0.00 ZR \nATOM 121 Cu MOL 1 3.916 1.148 7.201 1.00 0.00 CU \nATOM 122 Zr MOL 1 1.303 2.575 6.992 1.00 0.00 ZR \nATOM 123 Cu MOL 1 2.191 1.445 9.369 1.00 0.00 CU \nATOM 124 Cu MOL 1 1.923 3.893 9.918 1.00 0.00 CU \nATOM 125 Cu MOL 1 4.535 0.715 9.712 1.00 0.00 CU \nATOM 126 Zr MOL 1 4.332 3.657 8.551 1.00 0.00 ZR \nATOM 127 Cu MOL 1 3.299 3.884 5.932 1.00 0.00 CU \nATOM 128 Cu MOL 1 0.270 5.041 8.425 1.00 0.00 CU \nATOM 129 Zr MOL 1 5.785 2.688 5.692 1.00 0.00 ZR \nATOM 130 Zr MOL 1 9.446 2.888 6.575 1.00 0.00 ZR \nATOM 131 Cu MOL 1 6.989 4.516 7.454 1.00 0.00 CU \nATOM 132 Zr MOL 1 7.052 1.883 8.670 1.00 0.00 ZR \nATOM 133 Zr MOL 1 9.989 0.370 8.662 1.00 0.00 ZR \nATOM 134 Zr MOL 1 9.610 3.387 10.036 1.00 0.00 ZR \nATOM 135 Cu MOL 1 6.730 4.204 10.304 1.00 0.00 CU \nATOM 136 Cu MOL 1 12.015 1.840 7.374 1.00 0.00 CU \nATOM 137 Cu MOL 1 14.229 0.988 8.234 1.00 0.00 CU \nATOM 138 Zr MOL 1 15.049 0.058 5.706 1.00 0.00 ZR \nATOM 139 Cu MOL 1 14.913 3.253 8.962 1.00 0.00 CU \nATOM 140 Zr MOL 1 14.461 3.105 6.273 1.00 0.00 ZR \nATOM 141 Zr MOL 1 12.166 4.569 7.866 1.00 0.00 ZR \nATOM 142 Zr MOL 1 12.617 2.062 10.199 1.00 0.00 ZR \nATOM 143 Zr MOL 1 19.525 3.218 5.498 1.00 0.00 ZR \nATOM 144 Zr MOL 1 20.524 2.525 9.530 1.00 0.00 ZR \nATOM 145 Zr MOL 1 17.668 3.569 8.544 1.00 0.00 ZR \nATOM 146 Cu MOL 1 17.378 1.572 6.448 1.00 0.00 CU \nATOM 147 Zr MOL 1 19.765 0.398 7.398 1.00 0.00 ZR \nATOM 148 Cu MOL 1 17.001 4.330 5.777 1.00 0.00 CU \nATOM 149 Zr MOL 1 16.712 0.413 9.021 1.00 0.00 ZR \nATOM 150 Zr MOL 1 1.512 6.181 6.166 1.00 0.00 ZR \nATOM 151 Cu MOL 1 1.641 9.327 6.776 1.00 0.00 CU \nATOM 152 Cu MOL 1 4.283 8.359 7.490 1.00 0.00 CU \nATOM 153 Cu MOL 1 0.304 7.804 8.291 1.00 0.00 CU \nATOM 154 Zr MOL 1 2.699 6.467 9.195 1.00 0.00 ZR \nATOM 155 Zr MOL 1 3.866 9.338 10.148 1.00 0.00 ZR \nATOM 156 Zr MOL 1 5.023 6.068 5.815 1.00 0.00 ZR \nATOM 157 Cu MOL 1 1.218 10.243 9.197 1.00 0.00 CU \nATOM 158 Cu MOL 1 5.855 9.361 5.564 1.00 0.00 CU \nATOM 159 Zr MOL 1 7.924 7.220 6.411 1.00 0.00 ZR \nATOM 160 Zr MOL 1 7.077 9.764 8.172 1.00 0.00 ZR \nATOM 161 Zr MOL 1 6.023 6.650 9.096 1.00 0.00 ZR \nATOM 162 Cu MOL 1 9.324 5.432 8.119 1.00 0.00 CU \nATOM 163 Cu MOL 1 9.028 7.818 9.204 1.00 0.00 CU \nATOM 164 Cu MOL 1 10.399 5.764 5.872 1.00 0.00 CU \nATOM 165 Zr MOL 1 14.082 5.318 10.434 1.00 0.00 ZR \nATOM 166 Cu MOL 1 10.975 5.932 9.988 1.00 0.00 CU \nATOM 167 Zr MOL 1 10.868 8.365 7.098 1.00 0.00 ZR \nATOM 168 Zr MOL 1 13.318 6.888 5.354 1.00 0.00 ZR \nATOM 169 Cu MOL 1 13.203 7.184 8.363 1.00 0.00 CU \nATOM 170 Zr MOL 1 14.673 9.316 6.869 1.00 0.00 ZR \nATOM 171 Cu MOL 1 12.822 9.603 8.701 1.00 0.00 CU \nATOM 172 Zr MOL 1 15.505 8.569 9.870 1.00 0.00 ZR \nATOM 173 Zr MOL 1 15.529 5.957 7.536 1.00 0.00 ZR \nATOM 174 Zr MOL 1 19.124 6.183 7.061 1.00 0.00 ZR \nATOM 175 Cu MOL 1 17.163 8.295 7.291 1.00 0.00 CU \nATOM 176 Zr MOL 1 19.635 9.399 6.215 1.00 0.00 ZR \nATOM 177 Cu MOL 1 17.463 6.425 9.451 1.00 0.00 CU \nATOM 178 Zr MOL 1 18.955 8.783 9.417 1.00 0.00 ZR \nATOM 179 Cu MOL 1 1.885 11.830 7.254 1.00 0.00 CU \nATOM 180 Cu MOL 1 4.501 10.869 7.394 1.00 0.00 CU \nATOM 181 Zr MOL 1 1.024 15.295 6.701 1.00 0.00 ZR \nATOM 182 Zr MOL 1 3.952 13.821 7.202 1.00 0.00 ZR \nATOM 183 Cu MOL 1 3.237 11.815 9.341 1.00 0.00 CU \nATOM 184 Zr MOL 1 1.357 13.796 9.512 1.00 0.00 ZR \nATOM 185 Cu MOL 1 9.359 11.223 7.386 1.00 0.00 CU \nATOM 186 Zr MOL 1 6.595 12.298 6.016 1.00 0.00 ZR \nATOM 187 Zr MOL 1 8.367 13.384 8.939 1.00 0.00 ZR \nATOM 188 Zr MOL 1 9.631 13.460 5.739 1.00 0.00 ZR \nATOM 189 Cu MOL 1 6.567 14.817 7.346 1.00 0.00 CU \nATOM 190 Cu MOL 1 5.695 12.345 9.042 1.00 0.00 CU \nATOM 191 Cu MOL 1 5.502 14.890 9.689 1.00 0.00 CU \nATOM 192 Cu MOL 1 10.440 15.326 7.990 1.00 0.00 CU \nATOM 193 Zr MOL 1 10.549 10.681 9.820 1.00 0.00 ZR \nATOM 194 Cu MOL 1 10.799 13.882 10.314 1.00 0.00 CU \nATOM 195 Zr MOL 1 12.054 11.087 5.932 1.00 0.00 ZR \nATOM 196 Cu MOL 1 11.067 12.885 8.061 1.00 0.00 CU \nATOM 197 Zr MOL 1 15.086 12.746 5.802 1.00 0.00 ZR \nATOM 198 Cu MOL 1 12.397 13.929 6.278 1.00 0.00 CU \nATOM 199 Cu MOL 1 15.693 15.717 6.459 1.00 0.00 CU \nATOM 200 Zr MOL 1 13.647 12.250 8.695 1.00 0.00 ZR \nATOM 201 Cu MOL 1 15.262 14.387 8.620 1.00 0.00 CU \nATOM 202 Cu MOL 1 13.245 14.618 10.400 1.00 0.00 CU \nATOM 203 Zr MOL 1 16.811 11.224 8.298 1.00 0.00 ZR \nATOM 204 Cu MOL 1 17.963 11.999 5.933 1.00 0.00 CU \nATOM 205 Cu MOL 1 19.623 13.925 5.955 1.00 0.00 CU \nATOM 206 Cu MOL 1 17.377 14.050 7.182 1.00 0.00 CU \nATOM 207 Zr MOL 1 20.024 11.981 8.130 1.00 0.00 ZR \nATOM 208 Cu MOL 1 17.353 13.569 9.757 1.00 0.00 CU \nATOM 209 Zr MOL 1 19.472 15.189 8.759 1.00 0.00 ZR \nATOM 210 Cu MOL 1 1.849 20.719 6.287 1.00 0.00 CU \nATOM 211 Cu MOL 1 1.974 18.199 6.391 1.00 0.00 CU \nATOM 212 Zr MOL 1 0.906 16.854 9.941 1.00 0.00 ZR \nATOM 213 Zr MOL 1 3.571 16.847 8.417 1.00 0.00 ZR \nATOM 214 Zr MOL 1 1.079 19.846 8.856 1.00 0.00 ZR \nATOM 215 Cu MOL 1 4.102 19.651 7.591 1.00 0.00 CU \nATOM 216 Cu MOL 1 3.633 19.255 9.944 1.00 0.00 CU \nATOM 217 Zr MOL 1 6.634 20.646 6.512 1.00 0.00 ZR \nATOM 218 Cu MOL 1 9.384 20.690 5.962 1.00 0.00 CU \nATOM 219 Cu MOL 1 8.652 16.047 6.524 1.00 0.00 CU \nATOM 220 Zr MOL 1 7.829 16.550 9.445 1.00 0.00 ZR \nATOM 221 Zr MOL 1 6.164 17.571 6.910 1.00 0.00 ZR \nATOM 222 Zr MOL 1 9.896 18.296 7.707 1.00 0.00 ZR \nATOM 223 Zr MOL 1 6.545 19.621 9.606 1.00 0.00 ZR \nATOM 224 Zr MOL 1 15.613 18.512 7.937 1.00 0.00 ZR \nATOM 225 Zr MOL 1 11.198 16.734 10.342 1.00 0.00 ZR \nATOM 226 Cu MOL 1 14.804 16.470 10.081 1.00 0.00 CU \nATOM 227 Cu MOL 1 13.435 18.418 9.808 1.00 0.00 CU \nATOM 228 Zr MOL 1 13.990 18.060 5.360 1.00 0.00 ZR \nATOM 229 Zr MOL 1 13.099 16.204 7.746 1.00 0.00 ZR \nATOM 230 Zr MOL 1 12.617 19.910 7.638 1.00 0.00 ZR \nATOM 231 Cu MOL 1 17.654 19.793 6.483 1.00 0.00 CU \nATOM 232 Zr MOL 1 20.393 19.055 5.428 1.00 0.00 ZR \nATOM 233 Zr MOL 1 18.729 18.524 9.262 1.00 0.00 ZR \nATOM 234 Zr MOL 1 18.221 16.898 6.152 1.00 0.00 ZR \nATOM 235 Cu MOL 1 16.922 16.221 8.701 1.00 0.00 CU \nATOM 236 Cu MOL 1 20.736 17.540 7.595 1.00 0.00 CU \nATOM 237 Cu MOL 1 0.864 0.330 11.336 1.00 0.00 CU \nATOM 238 Zr MOL 1 3.057 2.142 11.928 1.00 0.00 ZR \nATOM 239 Zr MOL 1 1.943 2.716 15.068 1.00 0.00 ZR \nATOM 240 Zr MOL 1 4.657 0.534 14.602 1.00 0.00 ZR \nATOM 241 Zr MOL 1 4.982 3.900 13.925 1.00 0.00 ZR \nATOM 242 Cu MOL 1 4.365 4.833 11.121 1.00 0.00 CU \nATOM 243 Zr MOL 1 1.651 5.154 12.388 1.00 0.00 ZR \nATOM 244 Zr MOL 1 6.272 1.737 11.849 1.00 0.00 ZR \nATOM 245 Zr MOL 1 10.266 1.536 12.458 1.00 0.00 ZR \nATOM 246 Zr MOL 1 8.488 1.550 15.097 1.00 0.00 ZR \nATOM 247 Zr MOL 1 8.112 4.083 12.838 1.00 0.00 ZR \nATOM 248 Cu MOL 1 7.710 4.440 15.643 1.00 0.00 CU \nATOM 249 Cu MOL 1 8.407 0.347 10.834 1.00 0.00 CU \nATOM 250 Zr MOL 1 10.769 3.880 14.500 1.00 0.00 ZR \nATOM 251 Cu MOL 1 13.030 2.283 13.163 1.00 0.00 CU \nATOM 252 Cu MOL 1 11.699 1.119 15.013 1.00 0.00 CU \nATOM 253 Cu MOL 1 13.277 3.036 15.670 1.00 0.00 CU \nATOM 254 Zr MOL 1 14.161 4.837 13.619 1.00 0.00 ZR \nATOM 255 Zr MOL 1 15.617 2.513 11.581 1.00 0.00 ZR \nATOM 256 Zr MOL 1 15.499 1.578 14.708 1.00 0.00 ZR \nATOM 257 Cu MOL 1 11.889 4.208 11.846 1.00 0.00 CU \nATOM 258 Zr MOL 1 20.781 2.649 12.594 1.00 0.00 ZR \nATOM 259 Cu MOL 1 20.514 4.717 14.428 1.00 0.00 CU \nATOM 260 Cu MOL 1 18.352 3.163 11.308 1.00 0.00 CU \nATOM 261 Cu MOL 1 19.670 2.254 15.069 1.00 0.00 CU \nATOM 262 Cu MOL 1 18.023 1.420 13.260 1.00 0.00 CU \nATOM 263 Zr MOL 1 17.593 4.086 14.014 1.00 0.00 ZR \nATOM 264 Zr MOL 1 19.025 0.239 11.045 1.00 0.00 ZR \nATOM 265 Cu MOL 1 3.420 7.215 11.986 1.00 0.00 CU \nATOM 266 Zr MOL 1 0.752 7.700 14.334 1.00 0.00 ZR \nATOM 267 Cu MOL 1 3.268 6.126 14.457 1.00 0.00 CU \nATOM 268 Cu MOL 1 2.846 9.544 12.872 1.00 0.00 CU \nATOM 269 Cu MOL 1 4.485 8.323 14.126 1.00 0.00 CU \nATOM 270 Zr MOL 1 0.715 8.364 11.250 1.00 0.00 ZR \nATOM 271 Cu MOL 1 8.484 6.027 10.763 1.00 0.00 CU \nATOM 272 Zr MOL 1 6.176 6.661 12.413 1.00 0.00 ZR \nATOM 273 Zr MOL 1 8.816 8.890 11.991 1.00 0.00 ZR \nATOM 274 Cu MOL 1 5.559 6.244 15.343 1.00 0.00 CU \nATOM 275 Cu MOL 1 8.165 6.476 14.533 1.00 0.00 CU \nATOM 276 Zr MOL 1 9.728 8.643 15.071 1.00 0.00 ZR \nATOM 277 Cu MOL 1 6.904 8.571 14.373 1.00 0.00 CU \nATOM 278 Cu MOL 1 6.466 8.915 10.718 1.00 0.00 CU \nATOM 279 Zr MOL 1 10.539 6.406 12.873 1.00 0.00 ZR \nATOM 280 Cu MOL 1 14.781 7.246 12.333 1.00 0.00 CU \nATOM 281 Zr MOL 1 12.964 7.741 14.812 1.00 0.00 ZR \nATOM 282 Zr MOL 1 11.826 10.101 13.000 1.00 0.00 ZR \nATOM 283 Zr MOL 1 15.019 9.853 13.154 1.00 0.00 ZR \nATOM 284 Zr MOL 1 12.405 8.039 10.947 1.00 0.00 ZR \nATOM 285 Cu MOL 1 20.202 10.265 13.223 1.00 0.00 CU \nATOM 286 Cu MOL 1 16.800 5.482 11.741 1.00 0.00 CU \nATOM 287 Zr MOL 1 19.820 5.610 10.794 1.00 0.00 ZR \nATOM 288 Cu MOL 1 17.445 8.020 11.896 1.00 0.00 CU \nATOM 289 Zr MOL 1 16.485 7.203 14.583 1.00 0.00 ZR \nATOM 290 Cu MOL 1 19.057 6.514 13.404 1.00 0.00 CU \nATOM 291 Cu MOL 1 17.725 9.821 13.947 1.00 0.00 CU \nATOM 292 Cu MOL 1 19.305 8.432 15.195 1.00 0.00 CU \nATOM 293 Zr MOL 1 1.608 11.768 11.904 1.00 0.00 ZR \nATOM 294 Cu MOL 1 4.134 13.135 11.191 1.00 0.00 CU \nATOM 295 Zr MOL 1 1.050 15.094 12.807 1.00 0.00 ZR \nATOM 296 Zr MOL 1 1.651 10.829 15.031 1.00 0.00 ZR \nATOM 297 Zr MOL 1 3.582 13.170 14.132 1.00 0.00 ZR \nATOM 298 Cu MOL 1 3.248 15.417 10.858 1.00 0.00 CU \nATOM 299 Cu MOL 1 6.721 13.363 11.360 1.00 0.00 CU \nATOM 300 Zr MOL 1 5.540 10.905 12.635 1.00 0.00 ZR \nATOM 301 Zr MOL 1 9.472 12.183 12.383 1.00 0.00 ZR \nATOM 302 Zr MOL 1 5.311 15.397 12.812 1.00 0.00 ZR \nATOM 303 Cu MOL 1 8.007 10.747 14.339 1.00 0.00 CU \nATOM 304 Cu MOL 1 7.302 13.361 13.793 1.00 0.00 CU \nATOM 305 Zr MOL 1 8.849 15.162 11.988 1.00 0.00 ZR \nATOM 306 Cu MOL 1 9.675 14.280 14.506 1.00 0.00 CU \nATOM 307 Cu MOL 1 5.832 13.433 15.709 1.00 0.00 CU \nATOM 308 Cu MOL 1 7.572 11.157 10.551 1.00 0.00 CU \nATOM 309 Cu MOL 1 13.549 10.562 15.681 1.00 0.00 CU \nATOM 310 Cu MOL 1 12.322 12.488 11.582 1.00 0.00 CU \nATOM 311 Cu MOL 1 13.751 10.622 10.830 1.00 0.00 CU \nATOM 312 Zr MOL 1 15.244 13.088 11.767 1.00 0.00 ZR \nATOM 313 Zr MOL 1 10.664 11.710 15.315 1.00 0.00 ZR \nATOM 314 Cu MOL 1 13.376 12.307 13.848 1.00 0.00 CU \nATOM 315 Zr MOL 1 12.184 14.914 13.192 1.00 0.00 ZR \nATOM 316 Cu MOL 1 14.817 14.396 14.364 1.00 0.00 CU \nATOM 317 Cu MOL 1 20.869 12.750 14.082 1.00 0.00 CU \nATOM 318 Cu MOL 1 20.315 10.921 10.710 1.00 0.00 CU \nATOM 319 Zr MOL 1 17.573 10.965 11.367 1.00 0.00 ZR \nATOM 320 Zr MOL 1 19.527 13.630 11.590 1.00 0.00 ZR \nATOM 321 Zr MOL 1 16.115 11.988 15.198 1.00 0.00 ZR \nATOM 322 Cu MOL 1 18.495 12.161 13.725 1.00 0.00 CU \nATOM 323 Cu MOL 1 17.199 14.218 13.664 1.00 0.00 CU \nATOM 324 Cu MOL 1 2.497 20.618 13.180 1.00 0.00 CU \nATOM 325 Cu MOL 1 2.918 16.081 14.602 1.00 0.00 CU \nATOM 326 Zr MOL 1 2.669 17.943 12.243 1.00 0.00 ZR \nATOM 327 Cu MOL 1 0.481 16.773 15.603 1.00 0.00 CU \nATOM 328 Cu MOL 1 2.105 18.557 14.962 1.00 0.00 CU \nATOM 329 Cu MOL 1 4.816 20.164 12.006 1.00 0.00 CU \nATOM 330 Zr MOL 1 5.063 18.204 14.408 1.00 0.00 ZR \nATOM 331 Cu MOL 1 5.191 17.366 10.764 1.00 0.00 CU \nATOM 332 Cu MOL 1 7.323 17.450 12.253 1.00 0.00 CU \nATOM 333 Zr MOL 1 7.615 20.004 13.218 1.00 0.00 ZR \nATOM 334 Zr MOL 1 7.630 16.228 14.957 1.00 0.00 ZR \nATOM 335 Cu MOL 1 10.280 20.330 14.187 1.00 0.00 CU \nATOM 336 Cu MOL 1 8.974 18.656 15.430 1.00 0.00 CU \nATOM 337 Cu MOL 1 9.064 18.806 10.757 1.00 0.00 CU \nATOM 338 Zr MOL 1 10.269 17.730 13.202 1.00 0.00 ZR \nATOM 339 Zr MOL 1 14.088 17.786 12.592 1.00 0.00 ZR \nATOM 340 Zr MOL 1 11.596 19.986 11.293 1.00 0.00 ZR \nATOM 341 Cu MOL 1 13.723 16.331 15.455 1.00 0.00 CU \nATOM 342 Zr MOL 1 12.761 19.113 15.324 1.00 0.00 ZR \nATOM 343 Cu MOL 1 13.700 20.871 13.114 1.00 0.00 CU \nATOM 344 Cu MOL 1 15.540 19.618 14.415 1.00 0.00 CU \nATOM 345 Cu MOL 1 14.333 20.675 10.513 1.00 0.00 CU \nATOM 346 Cu MOL 1 20.945 17.867 13.498 1.00 0.00 CU \nATOM 347 Cu MOL 1 20.735 19.025 11.350 1.00 0.00 CU \nATOM 348 Cu MOL 1 16.224 20.792 12.223 1.00 0.00 CU \nATOM 349 Zr MOL 1 20.759 20.736 13.899 1.00 0.00 ZR \nATOM 350 Cu MOL 1 16.184 18.733 10.680 1.00 0.00 CU \nATOM 351 Zr MOL 1 17.049 15.968 11.551 1.00 0.00 ZR \nATOM 352 Cu MOL 1 19.729 16.643 11.476 1.00 0.00 CU \nATOM 353 Zr MOL 1 16.482 16.762 14.788 1.00 0.00 ZR \nATOM 354 Cu MOL 1 19.311 15.912 13.790 1.00 0.00 CU \nATOM 355 Zr MOL 1 18.176 18.727 12.870 1.00 0.00 ZR \nATOM 356 Cu MOL 1 19.061 17.678 15.543 1.00 0.00 CU \nATOM 357 Zr MOL 1 18.069 20.619 15.552 1.00 0.00 ZR \nATOM 358 Cu MOL 1 4.558 1.895 20.649 1.00 0.00 CU \nATOM 359 Cu MOL 1 3.739 4.650 16.551 1.00 0.00 CU \nATOM 360 Cu MOL 1 1.736 3.637 17.956 1.00 0.00 CU \nATOM 361 Zr MOL 1 3.421 1.214 17.798 1.00 0.00 ZR \nATOM 362 Cu MOL 1 4.162 3.792 18.971 1.00 0.00 CU \nATOM 363 Zr MOL 1 1.676 1.914 20.366 1.00 0.00 ZR \nATOM 364 Cu MOL 1 1.904 4.994 20.144 1.00 0.00 CU \nATOM 365 Cu MOL 1 5.969 5.035 17.571 1.00 0.00 CU \nATOM 366 Cu MOL 1 6.092 0.660 18.850 1.00 0.00 CU \nATOM 367 Zr MOL 1 5.963 2.495 16.726 1.00 0.00 ZR \nATOM 368 Zr MOL 1 6.984 3.018 20.055 1.00 0.00 ZR \nATOM 369 Cu MOL 1 8.324 1.462 17.992 1.00 0.00 CU \nATOM 370 Cu MOL 1 8.319 4.190 18.025 1.00 0.00 CU \nATOM 371 Zr MOL 1 10.124 0.857 20.086 1.00 0.00 ZR \nATOM 372 Zr MOL 1 10.213 4.190 20.161 1.00 0.00 ZR \nATOM 373 Zr MOL 1 10.792 2.810 17.354 1.00 0.00 ZR \nATOM 374 Zr MOL 1 15.167 5.212 16.742 1.00 0.00 ZR \nATOM 375 Cu MOL 1 12.489 5.038 18.606 1.00 0.00 CU \nATOM 376 Cu MOL 1 12.458 2.629 19.609 1.00 0.00 CU \nATOM 377 Zr MOL 1 13.339 0.795 17.283 1.00 0.00 ZR \nATOM 378 Cu MOL 1 14.778 4.183 19.298 1.00 0.00 CU \nATOM 379 Zr MOL 1 17.756 2.955 17.025 1.00 0.00 ZR \nATOM 380 Zr MOL 1 20.913 1.157 17.326 1.00 0.00 ZR \nATOM 381 Cu MOL 1 20.611 3.864 16.756 1.00 0.00 CU \nATOM 382 Zr MOL 1 20.031 4.140 19.597 1.00 0.00 ZR \nATOM 383 Cu MOL 1 17.181 5.077 18.891 1.00 0.00 CU \nATOM 384 Cu MOL 1 1.443 5.447 15.973 1.00 0.00 CU \nATOM 385 Zr MOL 1 0.480 6.635 18.252 1.00 0.00 ZR \nATOM 386 Zr MOL 1 3.136 8.140 16.515 1.00 0.00 ZR \nATOM 387 Zr MOL 1 1.761 9.116 19.629 1.00 0.00 ZR \nATOM 388 Zr MOL 1 3.960 6.624 18.924 1.00 0.00 ZR \nATOM 389 Zr MOL 1 5.026 9.739 19.115 1.00 0.00 ZR \nATOM 390 Cu MOL 1 0.492 9.231 16.977 1.00 0.00 CU \nATOM 391 Cu MOL 1 6.488 5.784 19.775 1.00 0.00 CU \nATOM 392 Zr MOL 1 6.969 7.642 17.186 1.00 0.00 ZR \nATOM 393 Zr MOL 1 9.958 6.154 16.974 1.00 0.00 ZR \nATOM 394 Cu MOL 1 7.618 8.598 19.664 1.00 0.00 CU \nATOM 395 Cu MOL 1 8.823 6.470 19.693 1.00 0.00 CU \nATOM 396 Zr MOL 1 8.563 10.302 17.564 1.00 0.00 ZR \nATOM 397 Cu MOL 1 12.437 5.291 16.071 1.00 0.00 CU \nATOM 398 Zr MOL 1 10.729 8.401 19.332 1.00 0.00 ZR \nATOM 399 Cu MOL 1 12.770 7.260 17.637 1.00 0.00 CU \nATOM 400 Zr MOL 1 14.804 7.112 19.735 1.00 0.00 ZR \nATOM 401 Cu MOL 1 11.524 9.512 16.845 1.00 0.00 CU \nATOM 402 Cu MOL 1 14.979 8.277 16.806 1.00 0.00 CU \nATOM 403 Zr MOL 1 13.563 9.845 18.682 1.00 0.00 ZR \nATOM 404 Cu MOL 1 17.163 9.404 16.312 1.00 0.00 CU \nATOM 405 Cu MOL 1 16.925 7.302 17.857 1.00 0.00 CU \nATOM 406 Zr MOL 1 16.693 9.833 19.021 1.00 0.00 ZR \nATOM 407 Zr MOL 1 18.614 7.168 20.143 1.00 0.00 ZR \nATOM 408 Cu MOL 1 19.169 8.533 17.688 1.00 0.00 CU \nATOM 409 Zr MOL 1 18.830 5.927 16.481 1.00 0.00 ZR \nATOM 410 Zr MOL 1 19.626 10.332 19.823 1.00 0.00 ZR \nATOM 411 Zr MOL 1 1.244 14.120 16.040 1.00 0.00 ZR \nATOM 412 Cu MOL 1 4.900 15.643 15.943 1.00 0.00 CU \nATOM 413 Cu MOL 1 2.994 10.769 17.444 1.00 0.00 CU \nATOM 414 Zr MOL 1 0.696 11.958 18.140 1.00 0.00 ZR \nATOM 415 Zr MOL 1 1.457 14.854 19.423 1.00 0.00 ZR \nATOM 416 Zr MOL 1 3.901 13.481 17.669 1.00 0.00 ZR \nATOM 417 Zr MOL 1 5.185 12.734 20.714 1.00 0.00 ZR \nATOM 418 Zr MOL 1 5.458 10.561 15.913 1.00 0.00 ZR \nATOM 419 Cu MOL 1 9.069 10.566 20.442 1.00 0.00 CU \nATOM 420 Cu MOL 1 8.027 12.564 16.064 1.00 0.00 CU \nATOM 421 Cu MOL 1 6.399 12.135 18.111 1.00 0.00 CU \nATOM 422 Cu MOL 1 8.617 12.857 19.377 1.00 0.00 CU \nATOM 423 Zr MOL 1 7.183 14.803 17.856 1.00 0.00 ZR \nATOM 424 Cu MOL 1 9.830 13.876 17.056 1.00 0.00 CU \nATOM 425 Zr MOL 1 12.805 13.605 16.300 1.00 0.00 ZR \nATOM 426 Zr MOL 1 11.142 11.823 18.609 1.00 0.00 ZR \nATOM 427 Cu MOL 1 14.747 12.033 17.647 1.00 0.00 CU \nATOM 428 Zr MOL 1 10.806 15.108 19.301 1.00 0.00 ZR \nATOM 429 Cu MOL 1 13.316 13.557 19.134 1.00 0.00 CU \nATOM 430 Zr MOL 1 15.737 14.625 17.269 1.00 0.00 ZR \nATOM 431 Cu MOL 1 12.932 11.421 20.903 1.00 0.00 CU \nATOM 432 Zr MOL 1 18.799 14.123 15.918 1.00 0.00 ZR \nATOM 433 Zr MOL 1 19.477 11.078 16.199 1.00 0.00 ZR \nATOM 434 Cu MOL 1 17.375 12.202 17.692 1.00 0.00 CU \nATOM 435 Zr MOL 1 15.869 12.674 20.175 1.00 0.00 ZR \nATOM 436 Zr MOL 1 19.118 13.807 19.394 1.00 0.00 ZR \nATOM 437 Cu MOL 1 16.903 15.386 19.771 1.00 0.00 CU \nATOM 438 Cu MOL 1 20.451 15.604 17.552 1.00 0.00 CU \nATOM 439 Cu MOL 1 1.914 20.894 15.749 1.00 0.00 CU \nATOM 440 Zr MOL 1 2.796 16.928 17.417 1.00 0.00 ZR \nATOM 441 Cu MOL 1 3.827 19.503 16.557 1.00 0.00 CU \nATOM 442 Zr MOL 1 4.870 15.924 19.785 1.00 0.00 ZR \nATOM 443 Zr MOL 1 1.550 19.703 18.624 1.00 0.00 ZR \nATOM 444 Zr MOL 1 4.627 19.391 19.161 1.00 0.00 ZR \nATOM 445 Cu MOL 1 5.753 17.474 17.371 1.00 0.00 CU \nATOM 446 Zr MOL 1 6.806 20.066 16.597 1.00 0.00 ZR \nATOM 447 Cu MOL 1 8.186 20.040 19.133 1.00 0.00 CU \nATOM 448 Zr MOL 1 8.712 17.519 17.976 1.00 0.00 ZR \nATOM 449 Zr MOL 1 10.235 20.480 17.064 1.00 0.00 ZR \nATOM 450 Cu MOL 1 6.923 17.915 20.019 1.00 0.00 CU \nATOM 451 Cu MOL 1 13.181 15.893 17.846 1.00 0.00 CU \nATOM 452 Zr MOL 1 14.249 15.946 20.349 1.00 0.00 ZR \nATOM 453 Zr MOL 1 10.932 16.376 16.021 1.00 0.00 ZR \nATOM 454 Zr MOL 1 15.369 17.846 17.640 1.00 0.00 ZR \nATOM 455 Zr MOL 1 11.990 18.220 18.712 1.00 0.00 ZR \nATOM 456 Cu MOL 1 17.983 16.324 17.617 1.00 0.00 CU \nATOM 457 Cu MOL 1 17.515 17.705 19.885 1.00 0.00 CU \nATOM 458 Cu MOL 1 18.426 18.741 17.700 1.00 0.00 CU \nATOM 459 Zr MOL 1 20.356 17.415 19.568 1.00 0.00 ZR \nATOM 460 Cu MOL 1 20.814 19.286 16.330 1.00 0.00 CU \nENDMDL\n", "binary": 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\nATOM 3 Cu MOL 1 3.200 2.513 1.873 1.00 0.00 CU \nATOM 4 Cu MOL 1 0.335 0.964 4.735 1.00 0.00 CU \nATOM 5 Zr MOL 1 4.393 4.689 0.691 1.00 0.00 ZR \nATOM 6 Cu MOL 1 4.242 3.979 3.669 1.00 0.00 CU \nATOM 7 Zr MOL 1 3.347 1.104 4.348 1.00 0.00 ZR \nATOM 8 Zr MOL 1 1.373 3.654 3.906 1.00 0.00 ZR \nATOM 9 Zr MOL 1 6.271 2.513 2.303 1.00 0.00 ZR \nATOM 10 Cu MOL 1 8.911 2.453 1.050 1.00 0.00 CU \nATOM 11 Cu MOL 1 9.734 2.550 3.451 1.00 0.00 CU \nATOM 12 Cu MOL 1 7.947 1.382 4.649 1.00 0.00 CU \nATOM 13 Zr MOL 1 7.918 4.633 4.438 1.00 0.00 ZR \nATOM 14 Cu MOL 1 10.579 4.389 1.933 1.00 0.00 CU \nATOM 15 Zr MOL 1 11.936 1.977 1.627 1.00 0.00 ZR \nATOM 16 Cu MOL 1 14.074 1.905 3.672 1.00 0.00 CU \nATOM 17 Zr MOL 1 14.969 4.637 3.399 1.00 0.00 ZR \nATOM 18 Zr MOL 1 11.941 4.018 4.399 1.00 0.00 ZR \nATOM 19 Zr MOL 1 13.120 4.896 0.488 1.00 0.00 ZR \nATOM 20 Zr MOL 1 11.706 0.842 4.887 1.00 0.00 ZR \nATOM 21 Cu MOL 1 20.030 2.626 2.709 1.00 0.00 CU \nATOM 22 Cu MOL 1 15.936 0.227 3.006 1.00 0.00 CU \nATOM 23 Cu MOL 1 16.527 2.328 4.324 1.00 0.00 CU \nATOM 24 Zr MOL 1 17.398 2.429 1.660 1.00 0.00 ZR \nATOM 25 Cu MOL 1 17.908 4.488 3.415 1.00 0.00 CU \nATOM 26 Zr MOL 1 18.597 0.301 4.081 1.00 0.00 ZR \nATOM 27 Cu MOL 1 19.376 4.738 1.338 1.00 0.00 CU \nATOM 28 Zr MOL 1 0.204 6.967 0.896 1.00 0.00 ZR \nATOM 29 Zr MOL 1 2.794 6.396 3.049 1.00 0.00 ZR \nATOM 30 Zr MOL 1 0.859 8.860 3.898 1.00 0.00 ZR \nATOM 31 Cu MOL 1 4.944 8.213 3.506 1.00 0.00 CU \nATOM 32 Zr MOL 1 3.274 9.676 1.657 1.00 0.00 ZR \nATOM 33 Cu MOL 1 3.267 8.233 5.247 1.00 0.00 CU \nATOM 34 Cu MOL 1 2.915 7.159 0.376 1.00 0.00 CU \nATOM 35 Zr MOL 1 7.923 5.294 1.243 1.00 0.00 ZR \nATOM 36 Cu MOL 1 5.727 5.836 3.036 1.00 0.00 CU \nATOM 37 Zr MOL 1 7.694 7.875 3.317 1.00 0.00 ZR \nATOM 38 Cu MOL 1 8.756 8.248 0.776 1.00 0.00 CU \nATOM 39 Cu MOL 1 10.005 6.239 3.413 1.00 0.00 CU \nATOM 40 Cu MOL 1 8.828 10.351 2.121 1.00 0.00 CU \nATOM 41 Zr MOL 1 8.721 10.166 5.063 1.00 0.00 ZR \nATOM 42 Cu MOL 1 6.725 10.178 0.406 1.00 0.00 CU \nATOM 43 Zr MOL 1 5.676 7.663 0.720 1.00 0.00 ZR \nATOM 44 Cu MOL 1 10.616 6.652 0.778 1.00 0.00 CU \nATOM 45 Cu MOL 1 10.993 9.879 0.907 1.00 0.00 CU \nATOM 46 Cu MOL 1 12.448 6.335 2.675 1.00 0.00 CU \nATOM 47 Cu MOL 1 12.729 8.074 0.580 1.00 0.00 CU \nATOM 48 Zr MOL 1 11.180 8.731 3.600 1.00 0.00 ZR \nATOM 49 Zr MOL 1 14.914 7.848 2.335 1.00 0.00 ZR \nATOM 50 Cu MOL 1 14.874 9.882 0.268 1.00 0.00 CU \nATOM 51 Cu MOL 1 13.881 9.572 4.317 1.00 0.00 CU \nATOM 52 Cu MOL 1 13.145 10.379 2.162 1.00 0.00 CU \nATOM 53 Zr MOL 1 16.482 5.327 0.674 1.00 0.00 ZR \nATOM 54 Cu MOL 1 18.218 6.825 2.100 1.00 0.00 CU \nATOM 55 Zr MOL 1 20.199 6.083 3.924 1.00 0.00 ZR \nATOM 56 Zr MOL 1 16.651 10.032 4.509 1.00 0.00 ZR \nATOM 57 Zr MOL 1 17.506 9.445 1.251 1.00 0.00 ZR \nATOM 58 Cu MOL 1 19.033 8.706 3.519 1.00 0.00 CU \nATOM 59 Zr MOL 1 16.924 6.931 4.708 1.00 0.00 ZR \nATOM 60 Cu MOL 1 20.416 9.765 1.532 1.00 0.00 CU \nATOM 61 Cu MOL 1 1.233 11.332 2.762 1.00 0.00 CU \nATOM 62 Cu MOL 1 3.801 12.566 2.231 1.00 0.00 CU \nATOM 63 Cu MOL 1 2.549 14.661 1.000 1.00 0.00 CU \nATOM 64 Zr MOL 1 1.824 13.804 3.866 1.00 0.00 ZR \nATOM 65 Zr MOL 1 3.380 11.028 4.790 1.00 0.00 ZR \nATOM 66 Cu MOL 1 4.652 13.624 4.315 1.00 0.00 CU \nATOM 67 Cu MOL 1 0.175 15.546 0.897 1.00 0.00 CU \nATOM 68 Cu MOL 1 0.543 11.478 5.258 1.00 0.00 CU \nATOM 69 Zr MOL 1 6.040 10.852 3.040 1.00 0.00 ZR \nATOM 70 Cu MOL 1 8.268 12.552 3.377 1.00 0.00 CU \nATOM 71 Cu MOL 1 6.293 13.582 2.217 1.00 0.00 CU \nATOM 72 Zr MOL 1 7.979 15.222 0.183 1.00 0.00 ZR \nATOM 73 Cu MOL 1 10.149 14.209 3.147 1.00 0.00 CU \nATOM 74 Zr MOL 1 7.167 15.224 4.324 1.00 0.00 ZR \nATOM 75 Cu MOL 1 7.812 12.356 0.780 1.00 0.00 CU \nATOM 76 Zr MOL 1 10.596 12.763 0.731 1.00 0.00 ZR \nATOM 77 Cu MOL 1 10.620 11.536 3.392 1.00 0.00 CU \nATOM 78 Zr MOL 1 15.671 12.030 2.262 1.00 0.00 ZR \nATOM 79 Zr MOL 1 11.609 15.712 1.274 1.00 0.00 ZR \nATOM 80 Zr MOL 1 12.817 13.145 3.388 1.00 0.00 ZR \nATOM 81 Cu MOL 1 13.510 13.630 0.698 1.00 0.00 CU \nATOM 82 Cu MOL 1 14.961 14.983 2.309 1.00 0.00 CU \nATOM 83 Cu MOL 1 13.999 15.262 4.740 1.00 0.00 CU \nATOM 84 Cu MOL 1 18.291 12.122 0.766 1.00 0.00 CU \nATOM 85 Zr MOL 1 19.354 11.641 3.470 1.00 0.00 ZR \nATOM 86 Cu MOL 1 17.107 14.431 1.110 1.00 0.00 CU \nATOM 87 Cu MOL 1 19.443 14.091 1.970 1.00 0.00 CU \nATOM 88 Zr MOL 1 17.408 14.258 4.054 1.00 0.00 ZR \nATOM 89 Zr MOL 1 2.360 17.578 0.024 1.00 0.00 ZR \nATOM 90 Zr MOL 1 4.796 15.775 2.010 1.00 0.00 ZR \nATOM 91 Cu MOL 1 1.144 20.153 0.517 1.00 0.00 CU \nATOM 92 Zr MOL 1 3.703 20.760 1.147 1.00 0.00 ZR \nATOM 93 Cu MOL 1 3.937 18.352 2.740 1.00 0.00 CU \nATOM 94 Cu MOL 1 4.956 18.299 0.516 1.00 0.00 CU \nATOM 95 Cu MOL 1 1.963 16.568 2.672 1.00 0.00 CU \nATOM 96 Zr MOL 1 1.553 19.510 3.380 1.00 0.00 ZR \nATOM 97 Cu MOL 1 0.004 17.936 1.500 1.00 0.00 CU \nATOM 98 Zr MOL 1 3.654 16.282 5.045 1.00 0.00 ZR \nATOM 99 Cu MOL 1 3.968 19.263 5.169 1.00 0.00 CU \nATOM 100 Zr MOL 1 6.922 20.900 0.403 1.00 0.00 ZR \nATOM 101 Zr MOL 1 9.283 20.788 2.700 1.00 0.00 ZR \nATOM 102 Zr MOL 1 5.988 20.486 3.518 1.00 0.00 ZR \nATOM 103 Cu MOL 1 9.259 16.424 2.551 1.00 0.00 CU \nATOM 104 Zr MOL 1 7.193 18.009 1.848 1.00 0.00 ZR \nATOM 105 Zr MOL 1 9.758 18.225 0.062 1.00 0.00 ZR \nATOM 106 Cu MOL 1 5.804 17.732 4.220 1.00 0.00 CU \nATOM 107 Zr MOL 1 8.580 18.313 4.695 1.00 0.00 ZR \nATOM 108 Cu MOL 1 11.404 20.237 1.039 1.00 0.00 CU \nATOM 109 Cu MOL 1 13.332 16.913 2.952 1.00 0.00 CU \nATOM 110 Zr MOL 1 15.601 17.765 1.552 1.00 0.00 ZR \nATOM 111 Cu MOL 1 10.980 18.277 2.798 1.00 0.00 CU \nATOM 112 Cu MOL 1 12.724 18.103 0.605 1.00 0.00 CU \nATOM 113 Zr MOL 1 13.353 19.923 2.960 1.00 0.00 ZR \nATOM 114 Zr MOL 1 11.186 16.251 4.973 1.00 0.00 ZR \nATOM 115 Cu MOL 1 11.289 19.121 5.221 1.00 0.00 CU \nATOM 116 Cu MOL 1 16.123 16.673 4.121 1.00 0.00 CU \nATOM 117 Cu MOL 1 18.780 16.164 0.542 1.00 0.00 CU \nATOM 118 Zr MOL 1 18.512 17.939 2.821 1.00 0.00 ZR \nATOM 119 Cu MOL 1 16.487 19.121 4.311 1.00 0.00 CU \nATOM 120 Zr MOL 1 20.501 15.944 3.910 1.00 0.00 ZR \nATOM 121 Cu MOL 1 3.916 1.148 7.201 1.00 0.00 CU \nATOM 122 Zr MOL 1 1.303 2.575 6.992 1.00 0.00 ZR \nATOM 123 Cu MOL 1 2.191 1.445 9.369 1.00 0.00 CU \nATOM 124 Cu MOL 1 1.923 3.893 9.918 1.00 0.00 CU \nATOM 125 Cu MOL 1 4.535 0.715 9.712 1.00 0.00 CU \nATOM 126 Zr MOL 1 4.332 3.657 8.551 1.00 0.00 ZR \nATOM 127 Cu MOL 1 3.299 3.884 5.932 1.00 0.00 CU \nATOM 128 Cu MOL 1 0.270 5.041 8.425 1.00 0.00 CU \nATOM 129 Zr MOL 1 5.785 2.688 5.692 1.00 0.00 ZR \nATOM 130 Zr MOL 1 9.446 2.888 6.575 1.00 0.00 ZR \nATOM 131 Cu MOL 1 6.989 4.516 7.454 1.00 0.00 CU \nATOM 132 Zr MOL 1 7.052 1.883 8.670 1.00 0.00 ZR \nATOM 133 Zr MOL 1 9.989 0.370 8.662 1.00 0.00 ZR \nATOM 134 Zr MOL 1 9.610 3.387 10.036 1.00 0.00 ZR \nATOM 135 Cu MOL 1 6.730 4.204 10.304 1.00 0.00 CU \nATOM 136 Cu MOL 1 12.015 1.840 7.374 1.00 0.00 CU \nATOM 137 Cu MOL 1 14.229 0.988 8.234 1.00 0.00 CU \nATOM 138 Zr MOL 1 15.049 0.058 5.706 1.00 0.00 ZR \nATOM 139 Cu MOL 1 14.913 3.253 8.962 1.00 0.00 CU \nATOM 140 Zr MOL 1 14.461 3.105 6.273 1.00 0.00 ZR \nATOM 141 Zr MOL 1 12.166 4.569 7.866 1.00 0.00 ZR \nATOM 142 Zr MOL 1 12.617 2.062 10.199 1.00 0.00 ZR \nATOM 143 Zr MOL 1 19.525 3.218 5.498 1.00 0.00 ZR \nATOM 144 Zr MOL 1 20.524 2.525 9.530 1.00 0.00 ZR \nATOM 145 Zr MOL 1 17.668 3.569 8.544 1.00 0.00 ZR \nATOM 146 Cu MOL 1 17.378 1.572 6.448 1.00 0.00 CU \nATOM 147 Zr MOL 1 19.765 0.398 7.398 1.00 0.00 ZR \nATOM 148 Cu MOL 1 17.001 4.330 5.777 1.00 0.00 CU \nATOM 149 Zr MOL 1 16.712 0.413 9.021 1.00 0.00 ZR \nATOM 150 Zr MOL 1 1.512 6.181 6.166 1.00 0.00 ZR \nATOM 151 Cu MOL 1 1.641 9.327 6.776 1.00 0.00 CU \nATOM 152 Cu MOL 1 4.283 8.359 7.490 1.00 0.00 CU \nATOM 153 Cu MOL 1 0.304 7.804 8.291 1.00 0.00 CU \nATOM 154 Zr MOL 1 2.699 6.467 9.195 1.00 0.00 ZR \nATOM 155 Zr MOL 1 3.866 9.338 10.148 1.00 0.00 ZR \nATOM 156 Zr MOL 1 5.023 6.068 5.815 1.00 0.00 ZR \nATOM 157 Cu MOL 1 1.218 10.243 9.197 1.00 0.00 CU \nATOM 158 Cu MOL 1 5.855 9.361 5.564 1.00 0.00 CU \nATOM 159 Zr MOL 1 7.924 7.220 6.411 1.00 0.00 ZR \nATOM 160 Zr MOL 1 7.077 9.764 8.172 1.00 0.00 ZR \nATOM 161 Zr MOL 1 6.023 6.650 9.096 1.00 0.00 ZR \nATOM 162 Cu MOL 1 9.324 5.432 8.119 1.00 0.00 CU \nATOM 163 Cu MOL 1 9.028 7.818 9.204 1.00 0.00 CU \nATOM 164 Cu MOL 1 10.399 5.764 5.872 1.00 0.00 CU \nATOM 165 Zr MOL 1 14.082 5.318 10.434 1.00 0.00 ZR \nATOM 166 Cu MOL 1 10.975 5.932 9.988 1.00 0.00 CU \nATOM 167 Zr MOL 1 10.868 8.365 7.098 1.00 0.00 ZR \nATOM 168 Zr MOL 1 13.318 6.888 5.354 1.00 0.00 ZR \nATOM 169 Cu MOL 1 13.203 7.184 8.363 1.00 0.00 CU \nATOM 170 Zr MOL 1 14.673 9.316 6.869 1.00 0.00 ZR \nATOM 171 Cu MOL 1 12.822 9.603 8.701 1.00 0.00 CU \nATOM 172 Zr MOL 1 15.505 8.569 9.870 1.00 0.00 ZR \nATOM 173 Zr MOL 1 15.529 5.957 7.536 1.00 0.00 ZR \nATOM 174 Zr MOL 1 19.124 6.183 7.061 1.00 0.00 ZR \nATOM 175 Cu MOL 1 17.163 8.295 7.291 1.00 0.00 CU \nATOM 176 Zr MOL 1 19.635 9.399 6.215 1.00 0.00 ZR \nATOM 177 Cu MOL 1 17.463 6.425 9.451 1.00 0.00 CU \nATOM 178 Zr MOL 1 18.955 8.783 9.417 1.00 0.00 ZR \nATOM 179 Cu MOL 1 1.885 11.830 7.254 1.00 0.00 CU \nATOM 180 Cu MOL 1 4.501 10.869 7.394 1.00 0.00 CU \nATOM 181 Zr MOL 1 1.024 15.295 6.701 1.00 0.00 ZR \nATOM 182 Zr MOL 1 3.952 13.821 7.202 1.00 0.00 ZR \nATOM 183 Cu MOL 1 3.237 11.815 9.341 1.00 0.00 CU \nATOM 184 Zr MOL 1 1.357 13.796 9.512 1.00 0.00 ZR \nATOM 185 Cu MOL 1 9.359 11.223 7.386 1.00 0.00 CU \nATOM 186 Zr MOL 1 6.595 12.298 6.016 1.00 0.00 ZR \nATOM 187 Zr MOL 1 8.367 13.384 8.939 1.00 0.00 ZR \nATOM 188 Zr MOL 1 9.631 13.460 5.739 1.00 0.00 ZR \nATOM 189 Cu MOL 1 6.567 14.817 7.346 1.00 0.00 CU \nATOM 190 Cu MOL 1 5.695 12.345 9.042 1.00 0.00 CU \nATOM 191 Cu MOL 1 5.502 14.890 9.689 1.00 0.00 CU \nATOM 192 Cu MOL 1 10.440 15.326 7.990 1.00 0.00 CU \nATOM 193 Zr MOL 1 10.549 10.681 9.820 1.00 0.00 ZR \nATOM 194 Cu MOL 1 10.799 13.882 10.314 1.00 0.00 CU \nATOM 195 Zr MOL 1 12.054 11.087 5.932 1.00 0.00 ZR \nATOM 196 Cu MOL 1 11.067 12.885 8.061 1.00 0.00 CU \nATOM 197 Zr MOL 1 15.086 12.746 5.802 1.00 0.00 ZR \nATOM 198 Cu MOL 1 12.397 13.929 6.278 1.00 0.00 CU \nATOM 199 Cu MOL 1 15.693 15.717 6.459 1.00 0.00 CU \nATOM 200 Zr MOL 1 13.647 12.250 8.695 1.00 0.00 ZR \nATOM 201 Cu MOL 1 15.262 14.387 8.620 1.00 0.00 CU \nATOM 202 Cu MOL 1 13.245 14.618 10.400 1.00 0.00 CU \nATOM 203 Zr MOL 1 16.811 11.224 8.298 1.00 0.00 ZR \nATOM 204 Cu MOL 1 17.963 11.999 5.933 1.00 0.00 CU \nATOM 205 Cu MOL 1 19.623 13.925 5.955 1.00 0.00 CU \nATOM 206 Cu MOL 1 17.377 14.050 7.182 1.00 0.00 CU \nATOM 207 Zr MOL 1 20.024 11.981 8.130 1.00 0.00 ZR \nATOM 208 Cu MOL 1 17.353 13.569 9.757 1.00 0.00 CU \nATOM 209 Zr MOL 1 19.472 15.189 8.759 1.00 0.00 ZR \nATOM 210 Cu MOL 1 1.849 20.719 6.287 1.00 0.00 CU \nATOM 211 Cu MOL 1 1.974 18.199 6.391 1.00 0.00 CU \nATOM 212 Zr MOL 1 0.906 16.854 9.941 1.00 0.00 ZR \nATOM 213 Zr MOL 1 3.571 16.847 8.417 1.00 0.00 ZR \nATOM 214 Zr MOL 1 1.079 19.846 8.856 1.00 0.00 ZR \nATOM 215 Cu MOL 1 4.102 19.651 7.591 1.00 0.00 CU \nATOM 216 Cu MOL 1 3.633 19.255 9.944 1.00 0.00 CU \nATOM 217 Zr MOL 1 6.634 20.646 6.512 1.00 0.00 ZR \nATOM 218 Cu MOL 1 9.384 20.690 5.962 1.00 0.00 CU \nATOM 219 Cu MOL 1 8.652 16.047 6.524 1.00 0.00 CU \nATOM 220 Zr MOL 1 7.829 16.550 9.445 1.00 0.00 ZR \nATOM 221 Zr MOL 1 6.164 17.571 6.910 1.00 0.00 ZR \nATOM 222 Zr MOL 1 9.896 18.296 7.707 1.00 0.00 ZR \nATOM 223 Zr MOL 1 6.545 19.621 9.606 1.00 0.00 ZR \nATOM 224 Zr MOL 1 15.613 18.512 7.937 1.00 0.00 ZR \nATOM 225 Zr MOL 1 11.198 16.734 10.342 1.00 0.00 ZR \nATOM 226 Cu MOL 1 14.804 16.470 10.081 1.00 0.00 CU \nATOM 227 Cu MOL 1 13.435 18.418 9.808 1.00 0.00 CU \nATOM 228 Zr MOL 1 13.990 18.060 5.360 1.00 0.00 ZR \nATOM 229 Zr MOL 1 13.099 16.204 7.746 1.00 0.00 ZR \nATOM 230 Zr MOL 1 12.617 19.910 7.638 1.00 0.00 ZR \nATOM 231 Cu MOL 1 17.654 19.793 6.483 1.00 0.00 CU \nATOM 232 Zr MOL 1 20.393 19.055 5.428 1.00 0.00 ZR \nATOM 233 Zr MOL 1 18.729 18.524 9.262 1.00 0.00 ZR \nATOM 234 Zr MOL 1 18.221 16.898 6.152 1.00 0.00 ZR \nATOM 235 Cu MOL 1 16.922 16.221 8.701 1.00 0.00 CU \nATOM 236 Cu MOL 1 20.736 17.540 7.595 1.00 0.00 CU \nATOM 237 Cu MOL 1 0.864 0.330 11.336 1.00 0.00 CU \nATOM 238 Zr MOL 1 3.057 2.142 11.928 1.00 0.00 ZR \nATOM 239 Zr MOL 1 1.943 2.716 15.068 1.00 0.00 ZR \nATOM 240 Zr MOL 1 4.657 0.534 14.602 1.00 0.00 ZR \nATOM 241 Zr MOL 1 4.982 3.900 13.925 1.00 0.00 ZR \nATOM 242 Cu MOL 1 4.365 4.833 11.121 1.00 0.00 CU \nATOM 243 Zr MOL 1 1.651 5.154 12.388 1.00 0.00 ZR \nATOM 244 Zr MOL 1 6.272 1.737 11.849 1.00 0.00 ZR \nATOM 245 Zr MOL 1 10.266 1.536 12.458 1.00 0.00 ZR \nATOM 246 Zr MOL 1 8.488 1.550 15.097 1.00 0.00 ZR \nATOM 247 Zr MOL 1 8.112 4.083 12.838 1.00 0.00 ZR \nATOM 248 Cu MOL 1 7.710 4.440 15.643 1.00 0.00 CU \nATOM 249 Cu MOL 1 8.407 0.347 10.834 1.00 0.00 CU \nATOM 250 Zr MOL 1 10.769 3.880 14.500 1.00 0.00 ZR \nATOM 251 Cu MOL 1 13.030 2.283 13.163 1.00 0.00 CU \nATOM 252 Cu MOL 1 11.699 1.119 15.013 1.00 0.00 CU \nATOM 253 Cu MOL 1 13.277 3.036 15.670 1.00 0.00 CU \nATOM 254 Zr MOL 1 14.161 4.837 13.619 1.00 0.00 ZR \nATOM 255 Zr MOL 1 15.617 2.513 11.581 1.00 0.00 ZR \nATOM 256 Zr MOL 1 15.499 1.578 14.708 1.00 0.00 ZR \nATOM 257 Cu MOL 1 11.889 4.208 11.846 1.00 0.00 CU \nATOM 258 Zr MOL 1 20.781 2.649 12.594 1.00 0.00 ZR \nATOM 259 Cu MOL 1 20.514 4.717 14.428 1.00 0.00 CU \nATOM 260 Cu MOL 1 18.352 3.163 11.308 1.00 0.00 CU \nATOM 261 Cu MOL 1 19.670 2.254 15.069 1.00 0.00 CU \nATOM 262 Cu MOL 1 18.023 1.420 13.260 1.00 0.00 CU \nATOM 263 Zr MOL 1 17.593 4.086 14.014 1.00 0.00 ZR \nATOM 264 Zr MOL 1 19.025 0.239 11.045 1.00 0.00 ZR \nATOM 265 Cu MOL 1 3.420 7.215 11.986 1.00 0.00 CU \nATOM 266 Zr MOL 1 0.752 7.700 14.334 1.00 0.00 ZR \nATOM 267 Cu MOL 1 3.268 6.126 14.457 1.00 0.00 CU \nATOM 268 Cu MOL 1 2.846 9.544 12.872 1.00 0.00 CU \nATOM 269 Cu MOL 1 4.485 8.323 14.126 1.00 0.00 CU \nATOM 270 Zr MOL 1 0.715 8.364 11.250 1.00 0.00 ZR \nATOM 271 Cu MOL 1 8.484 6.027 10.763 1.00 0.00 CU \nATOM 272 Zr MOL 1 6.176 6.661 12.413 1.00 0.00 ZR \nATOM 273 Zr MOL 1 8.816 8.890 11.991 1.00 0.00 ZR \nATOM 274 Cu MOL 1 5.559 6.244 15.343 1.00 0.00 CU \nATOM 275 Cu MOL 1 8.165 6.476 14.533 1.00 0.00 CU \nATOM 276 Zr MOL 1 9.728 8.643 15.071 1.00 0.00 ZR \nATOM 277 Cu MOL 1 6.904 8.571 14.373 1.00 0.00 CU \nATOM 278 Cu MOL 1 6.466 8.915 10.718 1.00 0.00 CU \nATOM 279 Zr MOL 1 10.539 6.406 12.873 1.00 0.00 ZR \nATOM 280 Cu MOL 1 14.781 7.246 12.333 1.00 0.00 CU \nATOM 281 Zr MOL 1 12.964 7.741 14.812 1.00 0.00 ZR \nATOM 282 Zr MOL 1 11.826 10.101 13.000 1.00 0.00 ZR \nATOM 283 Zr MOL 1 15.019 9.853 13.154 1.00 0.00 ZR \nATOM 284 Zr MOL 1 12.405 8.039 10.947 1.00 0.00 ZR \nATOM 285 Cu MOL 1 20.202 10.265 13.223 1.00 0.00 CU \nATOM 286 Cu MOL 1 16.800 5.482 11.741 1.00 0.00 CU \nATOM 287 Zr MOL 1 19.820 5.610 10.794 1.00 0.00 ZR \nATOM 288 Cu MOL 1 17.445 8.020 11.896 1.00 0.00 CU \nATOM 289 Zr MOL 1 16.485 7.203 14.583 1.00 0.00 ZR \nATOM 290 Cu MOL 1 19.057 6.514 13.404 1.00 0.00 CU \nATOM 291 Cu MOL 1 17.725 9.821 13.947 1.00 0.00 CU \nATOM 292 Cu MOL 1 19.305 8.432 15.195 1.00 0.00 CU \nATOM 293 Zr MOL 1 1.608 11.768 11.904 1.00 0.00 ZR \nATOM 294 Cu MOL 1 4.134 13.135 11.191 1.00 0.00 CU \nATOM 295 Zr MOL 1 1.050 15.094 12.807 1.00 0.00 ZR \nATOM 296 Zr MOL 1 1.651 10.829 15.031 1.00 0.00 ZR \nATOM 297 Zr MOL 1 3.582 13.170 14.132 1.00 0.00 ZR \nATOM 298 Cu MOL 1 3.248 15.417 10.858 1.00 0.00 CU \nATOM 299 Cu MOL 1 6.721 13.363 11.360 1.00 0.00 CU \nATOM 300 Zr MOL 1 5.540 10.905 12.635 1.00 0.00 ZR \nATOM 301 Zr MOL 1 9.472 12.183 12.383 1.00 0.00 ZR \nATOM 302 Zr MOL 1 5.311 15.397 12.812 1.00 0.00 ZR \nATOM 303 Cu MOL 1 8.007 10.747 14.339 1.00 0.00 CU \nATOM 304 Cu MOL 1 7.302 13.361 13.793 1.00 0.00 CU \nATOM 305 Zr MOL 1 8.849 15.162 11.988 1.00 0.00 ZR \nATOM 306 Cu MOL 1 9.675 14.280 14.506 1.00 0.00 CU \nATOM 307 Cu MOL 1 5.832 13.433 15.709 1.00 0.00 CU \nATOM 308 Cu MOL 1 7.572 11.157 10.551 1.00 0.00 CU \nATOM 309 Cu MOL 1 13.549 10.562 15.681 1.00 0.00 CU \nATOM 310 Cu MOL 1 12.322 12.488 11.582 1.00 0.00 CU \nATOM 311 Cu MOL 1 13.751 10.622 10.830 1.00 0.00 CU \nATOM 312 Zr MOL 1 15.244 13.088 11.767 1.00 0.00 ZR \nATOM 313 Zr MOL 1 10.664 11.710 15.315 1.00 0.00 ZR \nATOM 314 Cu MOL 1 13.376 12.307 13.848 1.00 0.00 CU \nATOM 315 Zr MOL 1 12.184 14.914 13.192 1.00 0.00 ZR \nATOM 316 Cu MOL 1 14.817 14.396 14.364 1.00 0.00 CU \nATOM 317 Cu MOL 1 20.869 12.750 14.082 1.00 0.00 CU \nATOM 318 Cu MOL 1 20.315 10.921 10.710 1.00 0.00 CU \nATOM 319 Zr MOL 1 17.573 10.965 11.367 1.00 0.00 ZR \nATOM 320 Zr MOL 1 19.527 13.630 11.590 1.00 0.00 ZR \nATOM 321 Zr MOL 1 16.115 11.988 15.198 1.00 0.00 ZR \nATOM 322 Cu MOL 1 18.495 12.161 13.725 1.00 0.00 CU \nATOM 323 Cu MOL 1 17.199 14.218 13.664 1.00 0.00 CU \nATOM 324 Cu MOL 1 2.497 20.618 13.180 1.00 0.00 CU \nATOM 325 Cu MOL 1 2.918 16.081 14.602 1.00 0.00 CU \nATOM 326 Zr MOL 1 2.669 17.943 12.243 1.00 0.00 ZR \nATOM 327 Cu MOL 1 0.481 16.773 15.603 1.00 0.00 CU \nATOM 328 Cu MOL 1 2.105 18.557 14.962 1.00 0.00 CU \nATOM 329 Cu MOL 1 4.816 20.164 12.006 1.00 0.00 CU \nATOM 330 Zr MOL 1 5.063 18.204 14.408 1.00 0.00 ZR \nATOM 331 Cu MOL 1 5.191 17.366 10.764 1.00 0.00 CU \nATOM 332 Cu MOL 1 7.323 17.450 12.253 1.00 0.00 CU \nATOM 333 Zr MOL 1 7.615 20.004 13.218 1.00 0.00 ZR \nATOM 334 Zr MOL 1 7.630 16.228 14.957 1.00 0.00 ZR \nATOM 335 Cu MOL 1 10.280 20.330 14.187 1.00 0.00 CU \nATOM 336 Cu MOL 1 8.974 18.656 15.430 1.00 0.00 CU \nATOM 337 Cu MOL 1 9.064 18.806 10.757 1.00 0.00 CU \nATOM 338 Zr MOL 1 10.269 17.730 13.202 1.00 0.00 ZR \nATOM 339 Zr MOL 1 14.088 17.786 12.592 1.00 0.00 ZR \nATOM 340 Zr MOL 1 11.596 19.986 11.293 1.00 0.00 ZR \nATOM 341 Cu MOL 1 13.723 16.331 15.455 1.00 0.00 CU \nATOM 342 Zr MOL 1 12.761 19.113 15.324 1.00 0.00 ZR \nATOM 343 Cu MOL 1 13.700 20.871 13.114 1.00 0.00 CU \nATOM 344 Cu MOL 1 15.540 19.618 14.415 1.00 0.00 CU \nATOM 345 Cu MOL 1 14.333 20.675 10.513 1.00 0.00 CU \nATOM 346 Cu MOL 1 20.945 17.867 13.498 1.00 0.00 CU \nATOM 347 Cu MOL 1 20.735 19.025 11.350 1.00 0.00 CU \nATOM 348 Cu MOL 1 16.224 20.792 12.223 1.00 0.00 CU \nATOM 349 Zr MOL 1 20.759 20.736 13.899 1.00 0.00 ZR \nATOM 350 Cu MOL 1 16.184 18.733 10.680 1.00 0.00 CU \nATOM 351 Zr MOL 1 17.049 15.968 11.551 1.00 0.00 ZR \nATOM 352 Cu MOL 1 19.729 16.643 11.476 1.00 0.00 CU \nATOM 353 Zr MOL 1 16.482 16.762 14.788 1.00 0.00 ZR \nATOM 354 Cu MOL 1 19.311 15.912 13.790 1.00 0.00 CU \nATOM 355 Zr MOL 1 18.176 18.727 12.870 1.00 0.00 ZR \nATOM 356 Cu MOL 1 19.061 17.678 15.543 1.00 0.00 CU \nATOM 357 Zr MOL 1 18.069 20.619 15.552 1.00 0.00 ZR \nATOM 358 Cu MOL 1 4.558 1.895 20.649 1.00 0.00 CU \nATOM 359 Cu MOL 1 3.739 4.650 16.551 1.00 0.00 CU \nATOM 360 Cu MOL 1 1.736 3.637 17.956 1.00 0.00 CU \nATOM 361 Zr MOL 1 3.421 1.214 17.798 1.00 0.00 ZR \nATOM 362 Cu MOL 1 4.162 3.792 18.971 1.00 0.00 CU \nATOM 363 Zr MOL 1 1.676 1.914 20.366 1.00 0.00 ZR \nATOM 364 Cu MOL 1 1.904 4.994 20.144 1.00 0.00 CU \nATOM 365 Cu MOL 1 5.969 5.035 17.571 1.00 0.00 CU \nATOM 366 Cu MOL 1 6.092 0.660 18.850 1.00 0.00 CU \nATOM 367 Zr MOL 1 5.963 2.495 16.726 1.00 0.00 ZR \nATOM 368 Zr MOL 1 6.984 3.018 20.055 1.00 0.00 ZR \nATOM 369 Cu MOL 1 8.324 1.462 17.992 1.00 0.00 CU \nATOM 370 Cu MOL 1 8.319 4.190 18.025 1.00 0.00 CU \nATOM 371 Zr MOL 1 10.124 0.857 20.086 1.00 0.00 ZR \nATOM 372 Zr MOL 1 10.213 4.190 20.161 1.00 0.00 ZR \nATOM 373 Zr MOL 1 10.792 2.810 17.354 1.00 0.00 ZR \nATOM 374 Zr MOL 1 15.167 5.212 16.742 1.00 0.00 ZR \nATOM 375 Cu MOL 1 12.489 5.038 18.606 1.00 0.00 CU \nATOM 376 Cu MOL 1 12.458 2.629 19.609 1.00 0.00 CU \nATOM 377 Zr MOL 1 13.339 0.795 17.283 1.00 0.00 ZR \nATOM 378 Cu MOL 1 14.778 4.183 19.298 1.00 0.00 CU \nATOM 379 Zr MOL 1 17.756 2.955 17.025 1.00 0.00 ZR \nATOM 380 Zr MOL 1 20.913 1.157 17.326 1.00 0.00 ZR \nATOM 381 Cu MOL 1 20.611 3.864 16.756 1.00 0.00 CU \nATOM 382 Zr MOL 1 20.031 4.140 19.597 1.00 0.00 ZR \nATOM 383 Cu MOL 1 17.181 5.077 18.891 1.00 0.00 CU \nATOM 384 Cu MOL 1 1.443 5.447 15.973 1.00 0.00 CU \nATOM 385 Zr MOL 1 0.480 6.635 18.252 1.00 0.00 ZR \nATOM 386 Zr MOL 1 3.136 8.140 16.515 1.00 0.00 ZR \nATOM 387 Zr MOL 1 1.761 9.116 19.629 1.00 0.00 ZR \nATOM 388 Zr MOL 1 3.960 6.624 18.924 1.00 0.00 ZR \nATOM 389 Zr MOL 1 5.026 9.739 19.115 1.00 0.00 ZR \nATOM 390 Cu MOL 1 0.492 9.231 16.977 1.00 0.00 CU \nATOM 391 Cu MOL 1 6.488 5.784 19.775 1.00 0.00 CU \nATOM 392 Zr MOL 1 6.969 7.642 17.186 1.00 0.00 ZR \nATOM 393 Zr MOL 1 9.958 6.154 16.974 1.00 0.00 ZR \nATOM 394 Cu MOL 1 7.618 8.598 19.664 1.00 0.00 CU \nATOM 395 Cu MOL 1 8.823 6.470 19.693 1.00 0.00 CU \nATOM 396 Zr MOL 1 8.563 10.302 17.564 1.00 0.00 ZR \nATOM 397 Cu MOL 1 12.437 5.291 16.071 1.00 0.00 CU \nATOM 398 Zr MOL 1 10.729 8.401 19.332 1.00 0.00 ZR \nATOM 399 Cu MOL 1 12.770 7.260 17.637 1.00 0.00 CU \nATOM 400 Zr MOL 1 14.804 7.112 19.735 1.00 0.00 ZR \nATOM 401 Cu MOL 1 11.524 9.512 16.845 1.00 0.00 CU \nATOM 402 Cu MOL 1 14.979 8.277 16.806 1.00 0.00 CU \nATOM 403 Zr MOL 1 13.563 9.845 18.682 1.00 0.00 ZR \nATOM 404 Cu MOL 1 17.163 9.404 16.312 1.00 0.00 CU \nATOM 405 Cu MOL 1 16.925 7.302 17.857 1.00 0.00 CU \nATOM 406 Zr MOL 1 16.693 9.833 19.021 1.00 0.00 ZR \nATOM 407 Zr MOL 1 18.614 7.168 20.143 1.00 0.00 ZR \nATOM 408 Cu MOL 1 19.169 8.533 17.688 1.00 0.00 CU \nATOM 409 Zr MOL 1 18.830 5.927 16.481 1.00 0.00 ZR \nATOM 410 Zr MOL 1 19.626 10.332 19.823 1.00 0.00 ZR \nATOM 411 Zr MOL 1 1.244 14.120 16.040 1.00 0.00 ZR \nATOM 412 Cu MOL 1 4.900 15.643 15.943 1.00 0.00 CU \nATOM 413 Cu MOL 1 2.994 10.769 17.444 1.00 0.00 CU \nATOM 414 Zr MOL 1 0.696 11.958 18.140 1.00 0.00 ZR \nATOM 415 Zr MOL 1 1.457 14.854 19.423 1.00 0.00 ZR \nATOM 416 Zr MOL 1 3.901 13.481 17.669 1.00 0.00 ZR \nATOM 417 Zr MOL 1 5.185 12.734 20.714 1.00 0.00 ZR \nATOM 418 Zr MOL 1 5.458 10.561 15.913 1.00 0.00 ZR \nATOM 419 Cu MOL 1 9.069 10.566 20.442 1.00 0.00 CU \nATOM 420 Cu MOL 1 8.027 12.564 16.064 1.00 0.00 CU \nATOM 421 Cu MOL 1 6.399 12.135 18.111 1.00 0.00 CU \nATOM 422 Cu MOL 1 8.617 12.857 19.377 1.00 0.00 CU \nATOM 423 Zr MOL 1 7.183 14.803 17.856 1.00 0.00 ZR \nATOM 424 Cu MOL 1 9.830 13.876 17.056 1.00 0.00 CU \nATOM 425 Zr MOL 1 12.805 13.605 16.300 1.00 0.00 ZR \nATOM 426 Zr MOL 1 11.142 11.823 18.609 1.00 0.00 ZR \nATOM 427 Cu MOL 1 14.747 12.033 17.647 1.00 0.00 CU \nATOM 428 Zr MOL 1 10.806 15.108 19.301 1.00 0.00 ZR \nATOM 429 Cu MOL 1 13.316 13.557 19.134 1.00 0.00 CU \nATOM 430 Zr MOL 1 15.737 14.625 17.269 1.00 0.00 ZR \nATOM 431 Cu MOL 1 12.932 11.421 20.903 1.00 0.00 CU \nATOM 432 Zr MOL 1 18.799 14.123 15.918 1.00 0.00 ZR \nATOM 433 Zr MOL 1 19.477 11.078 16.199 1.00 0.00 ZR \nATOM 434 Cu MOL 1 17.375 12.202 17.692 1.00 0.00 CU \nATOM 435 Zr MOL 1 15.869 12.674 20.175 1.00 0.00 ZR \nATOM 436 Zr MOL 1 19.118 13.807 19.394 1.00 0.00 ZR \nATOM 437 Cu MOL 1 16.903 15.386 19.771 1.00 0.00 CU \nATOM 438 Cu MOL 1 20.451 15.604 17.552 1.00 0.00 CU \nATOM 439 Cu MOL 1 1.914 20.894 15.749 1.00 0.00 CU \nATOM 440 Zr MOL 1 2.796 16.928 17.417 1.00 0.00 ZR \nATOM 441 Cu MOL 1 3.827 19.503 16.557 1.00 0.00 CU \nATOM 442 Zr MOL 1 4.870 15.924 19.785 1.00 0.00 ZR \nATOM 443 Zr MOL 1 1.550 19.703 18.624 1.00 0.00 ZR \nATOM 444 Zr MOL 1 4.627 19.391 19.161 1.00 0.00 ZR \nATOM 445 Cu MOL 1 5.753 17.474 17.371 1.00 0.00 CU \nATOM 446 Zr MOL 1 6.806 20.066 16.597 1.00 0.00 ZR \nATOM 447 Cu MOL 1 8.186 20.040 19.133 1.00 0.00 CU \nATOM 448 Zr MOL 1 8.712 17.519 17.976 1.00 0.00 ZR \nATOM 449 Zr MOL 1 10.235 20.480 17.064 1.00 0.00 ZR \nATOM 450 Cu MOL 1 6.923 17.915 20.019 1.00 0.00 CU \nATOM 451 Cu MOL 1 13.181 15.893 17.846 1.00 0.00 CU \nATOM 452 Zr MOL 1 14.249 15.946 20.349 1.00 0.00 ZR \nATOM 453 Zr MOL 1 10.932 16.376 16.021 1.00 0.00 ZR \nATOM 454 Zr MOL 1 15.369 17.846 17.640 1.00 0.00 ZR \nATOM 455 Zr MOL 1 11.990 18.220 18.712 1.00 0.00 ZR \nATOM 456 Cu MOL 1 17.983 16.324 17.617 1.00 0.00 CU \nATOM 457 Cu MOL 1 17.515 17.705 19.885 1.00 0.00 CU \nATOM 458 Cu MOL 1 18.426 18.741 17.700 1.00 0.00 CU \nATOM 459 Zr MOL 1 20.356 17.415 19.568 1.00 0.00 ZR \nATOM 460 Cu MOL 1 20.814 19.286 16.330 1.00 0.00 CU \nENDMDL\n", "binary": 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<p>We’ll assign a force-field to this system based on the Lennard-Jones potential (<a class="reference internal" href="../generated/matscipy.calculators.pair_potential.calculator.html#matscipy.calculators.pair_potential.calculator.LennardJonesCut" title="matscipy.calculators.pair_potential.calculator.LennardJonesCut"><code class="xref py py-class docutils literal notranslate"><span class="pre">LennardJonesCut</span></code></a>) implemented in <code class="docutils literal notranslate"><span class="pre">matscipy</span></code>.</p>
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<p>Setting up the calculator:</p>
<div class="cell docutils container"> The only remarkable difference I can spot next to differing id values is the Will look further into that direction. |
Indeed, pinning
solves the issue for me locally. This, of course, is only fighting the symptoms and we will need to come back here at some point to make widgets in the docs work as well with newer nglview versions. |
nglview version for docs pinned in #224 |
thanks a lot for resolving this! |
(my random post): yeah, it's a known issue with latest version (3.1.1 and 3.1.0): jupyter-widgets/ipywidgets#3878 |
Thanks for pointing this out! This is very good to know. |
One of the commits during the past week broke the interactive visualisation of atomic structures in the documentation (as e.g. here or here). Does anybody know what could have caused this?
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