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{
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{
"id": "oqmd-1347721",
"created_at": "2022-09-04T15:46:38.175691Z",
"updated_at": "2022-09-04T15:46:38.175732Z",
"structure_string": "Cs12 Zn4 Br20\n1.0\n9.601622 0.000000 0.000000\n0.000000 11.093589 0.000000\n0.000000 0.000000 14.228425\nBr Cs Zn\n20 12 4\ndirect\n0.528626 0.250000 0.014726 Br\n0.190635 0.064992 0.063289 Br\n0.190635 0.435008 0.063289 Br\n0.861432 0.250000 0.227255 Br\n0.837744 0.750000 0.239047 Br\n0.337744 0.750000 0.260953 Br\n0.361432 0.250000 0.272745 Br\n0.690635 0.064992 0.436711 Br\n0.690635 0.435008 0.436711 Br\n0.028626 0.250000 0.485274 Br\n0.971374 0.750000 0.514726 Br\n0.309365 0.564992 0.563289 Br\n0.309365 0.935008 0.563289 Br\n0.638568 0.750000 0.727255 Br\n0.662256 0.250000 0.739047 Br\n0.162256 0.250000 0.760953 Br\n0.138568 0.750000 0.772745 Br\n0.809365 0.564992 0.936711 Br\n0.809365 0.935008 0.936711 Br\n0.471374 0.750000 0.985274 Br\n0.089648 0.750000 0.046383 Cs\n0.586784 0.518740 0.173035 Cs\n0.586784 0.981260 0.173035 Cs\n0.086784 0.518740 0.326965 Cs\n0.086784 0.981260 0.326965 Cs\n0.589648 0.750000 0.453617 Cs\n0.410352 0.250000 0.546383 Cs\n0.913216 0.018740 0.673035 Cs\n0.913216 0.481260 0.673035 Cs\n0.413216 0.018740 0.826965 Cs\n0.413216 0.481260 0.826965 Cs\n0.910352 0.250000 0.953617 Cs\n0.310898 0.250000 0.105487 Zn\n0.810898 0.250000 0.394513 Zn\n0.189102 0.750000 0.605487 Zn\n0.689102 0.750000 0.894513 Zn\n",
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{
"id": "oqmd-1381925",
"created_at": "2022-09-04T15:47:26.838337Z",
"updated_at": "2022-09-04T15:47:26.838366Z",
"structure_string": "B24 N24 O96\n1.0\n11.020000 0.000000 0.000000\n0.000000 19.813159 0.000000\n0.000000 0.000000 6.940366\nB N O\n24 24 96\ndirect\n0.809347 0.326302 0.005243 B\n0.190654 0.673698 0.005243 B\n0.394312 0.061680 0.014089 B\n0.605689 0.938320 0.014089 B\n0.303740 0.173667 0.496680 B\n0.696260 0.826333 0.496680 B\n0.894455 0.440128 0.497196 B\n0.105546 0.559872 0.497196 B\n0.882573 0.222969 0.497618 B\n0.117427 0.777031 0.497618 B\n0.611319 0.277496 0.499824 B\n0.388682 0.722504 0.499824 B\n0.190654 0.326302 0.505243 B\n0.809347 0.673698 0.505243 B\n0.605689 0.061680 0.514088 B\n0.394312 0.938320 0.514088 B\n0.696260 0.173667 0.996679 B\n0.303740 0.826333 0.996679 B\n0.105546 0.440128 0.997195 B\n0.894455 0.559872 0.997195 B\n0.117427 0.222969 0.997617 B\n0.882573 0.777031 0.997617 B\n0.388682 0.277496 0.999823 B\n0.611319 0.722504 0.999823 B\n0.885751 0.436958 0.122175 N\n0.114250 0.563042 0.122175 N\n0.629088 0.062106 0.123469 N\n0.370913 0.937894 0.123469 N\n0.193007 0.331426 0.124975 N\n0.806994 0.668574 0.124975 N\n0.895289 0.218674 0.126199 N\n0.104712 0.781326 0.126199 N\n0.611546 0.278879 0.131048 N\n0.388455 0.721121 0.131048 N\n0.316426 0.173844 0.136631 N\n0.683575 0.826156 0.136631 N\n0.114250 0.436958 0.622175 N\n0.885751 0.563042 0.622175 N\n0.370913 0.062106 0.623469 N\n0.629088 0.937894 0.623469 N\n0.806994 0.331426 0.624974 N\n0.193007 0.668574 0.624974 N\n0.104712 0.218674 0.626199 N\n0.895289 0.781326 0.626199 N\n0.388455 0.278879 0.631047 N\n0.611546 0.721121 0.631047 N\n0.683575 0.173844 0.636631 N\n0.316426 0.826156 0.636631 N\n0.523579 0.074210 0.005727 O\n0.476422 0.925790 0.005727 O\n0.837907 0.491586 0.030794 O\n0.162093 0.508414 0.030794 O\n0.717112 0.100173 0.032307 O\n0.282889 0.899827 0.032307 O\n0.990308 0.406949 0.043892 O\n0.009693 0.593051 0.043892 O\n0.206536 0.398284 0.064270 O\n0.793465 0.601716 0.064270 O\n0.499492 0.305261 0.093449 O\n0.500509 0.694739 0.093449 O\n0.007755 0.192565 0.096593 O\n0.992246 0.807435 0.096593 O\n0.792928 0.390451 0.108657 O\n0.207073 0.609549 0.108657 O\n0.337436 0.003190 0.113952 O\n0.662565 0.996810 0.113952 O\n0.310563 0.105796 0.119314 O\n0.689438 0.894204 0.119314 O\n0.895277 0.288306 0.128516 O\n0.104724 0.711694 0.128516 O\n0.616274 0.207530 0.138058 O\n0.383727 0.792470 0.138058 O\n0.197632 0.193782 0.143272 O\n0.802368 0.806218 0.143272 O\n0.308701 0.309187 0.145036 O\n0.691299 0.690813 0.145036 O\n0.915364 0.455648 0.294633 O\n0.084637 0.544352 0.294633 O\n0.134076 0.326291 0.305413 O\n0.865925 0.673709 0.305413 O\n0.853681 0.192663 0.306795 O\n0.146320 0.807337 0.306795 O\n0.634507 0.084406 0.309314 O\n0.365494 0.915594 0.309314 O\n0.646315 0.305762 0.310311 O\n0.353686 0.694238 0.310311 O\n0.369316 0.189402 0.314468 O\n0.630685 0.810598 0.314468 O\n0.176010 0.195548 0.480005 O\n0.823991 0.804452 0.480005 O\n0.316342 0.303458 0.488371 O\n0.683659 0.696542 0.488371 O\n0.875842 0.297760 0.489408 O\n0.124159 0.702240 0.489408 O\n0.615894 0.202980 0.495302 O\n0.384107 0.797020 0.495302 O\n0.476422 0.074210 0.505727 O\n0.523579 0.925790 0.505727 O\n0.162093 0.491586 0.530793 O\n0.837907 0.508414 0.530793 O\n0.282889 0.100173 0.532306 O\n0.717112 0.899827 0.532306 O\n0.009693 0.406949 0.543892 O\n0.990308 0.593051 0.543892 O\n0.793465 0.398284 0.564270 O\n0.206536 0.601716 0.564270 O\n0.500509 0.305261 0.593449 O\n0.499492 0.694739 0.593449 O\n0.992246 0.192565 0.596592 O\n0.007755 0.807435 0.596592 O\n0.207073 0.390451 0.608657 O\n0.792928 0.609549 0.608657 O\n0.662565 0.003190 0.613952 O\n0.337436 0.996810 0.613952 O\n0.689438 0.105796 0.619313 O\n0.310563 0.894204 0.619313 O\n0.104724 0.288306 0.628516 O\n0.895277 0.711694 0.628516 O\n0.383727 0.207530 0.638057 O\n0.616274 0.792470 0.638057 O\n0.802368 0.193782 0.643272 O\n0.197632 0.806218 0.643272 O\n0.691299 0.309187 0.645035 O\n0.308701 0.690813 0.645035 O\n0.084637 0.455648 0.794632 O\n0.915364 0.544352 0.794632 O\n0.865925 0.326291 0.805413 O\n0.134076 0.673709 0.805413 O\n0.146320 0.192663 0.806795 O\n0.853681 0.807337 0.806795 O\n0.365494 0.084406 0.809313 O\n0.634507 0.915594 0.809313 O\n0.353686 0.305762 0.810310 O\n0.646315 0.694238 0.810310 O\n0.630685 0.189402 0.814467 O\n0.369316 0.810598 0.814467 O\n0.823991 0.195548 0.980005 O\n0.176010 0.804452 0.980005 O\n0.683659 0.303458 0.988370 O\n0.316342 0.696542 0.988370 O\n0.124159 0.297760 0.989407 O\n0.875842 0.702240 0.989407 O\n0.384107 0.202980 0.995302 O\n0.615894 0.797020 0.995302 O\n",
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"elements": [
"B",
"N",
"O"
],
"chemical_system": "B-N-O",
"density": 2.335771921489785,
"density_atomic": 0.09502651434602948,
"volume": 1515.3665373396577,
"volume_molar": 6.3373267992036215,
"formula_full": "B24 N24 O96",
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},
{
"id": "oqmd-65870",
"created_at": "2022-09-04T15:33:40.553812Z",
"updated_at": "2022-09-04T15:33:40.553840Z",
"structure_string": "Sb4 H4 C12 N12 Cl36\n1.0\n13.169627 0.000000 0.035925\n0.000000 9.669371 0.000000\n-6.037616 0.000000 11.880680\nC Cl H N Sb\n12 36 4 12 4\ndirect\n0.174550 0.646658 0.038718 C\n0.722233 0.405769 0.052340 C\n0.372816 0.629974 0.134183 C\n0.127184 0.129974 0.365817 C\n0.777767 0.905768 0.447660 C\n0.325450 0.146658 0.461282 C\n0.674549 0.853342 0.538718 C\n0.222233 0.094232 0.552340 C\n0.872817 0.870026 0.634184 C\n0.627184 0.370026 0.865817 C\n0.277767 0.594231 0.947660 C\n0.825450 0.353342 0.961282 C\n0.436301 0.248697 0.027491 Cl\n0.051498 0.673404 0.044669 Cl\n0.702695 0.063654 0.070246 Cl\n0.144717 0.004499 0.074323 Cl\n0.850314 0.761753 0.113415 Cl\n0.276760 0.305476 0.169327 Cl\n0.719346 0.435175 0.175368 Cl\n0.432195 0.005788 0.210519 Cl\n0.007976 0.134370 0.243668 Cl\n0.492024 0.634370 0.256332 Cl\n0.067805 0.505789 0.289480 Cl\n0.780654 0.935175 0.324633 Cl\n0.223241 0.805476 0.330673 Cl\n0.649687 0.261752 0.386586 Cl\n0.355282 0.504498 0.425677 Cl\n0.797305 0.563653 0.429753 Cl\n0.448502 0.173403 0.455331 Cl\n0.063699 0.748697 0.472509 Cl\n0.936301 0.251303 0.527490 Cl\n0.551498 0.826597 0.544670 Cl\n0.202695 0.436347 0.570247 Cl\n0.644718 0.495502 0.574323 Cl\n0.350313 0.738248 0.613414 Cl\n0.776759 0.194525 0.669327 Cl\n0.219346 0.064825 0.675367 Cl\n0.932194 0.494211 0.710519 Cl\n0.507976 0.365630 0.743668 Cl\n0.992025 0.865630 0.756332 Cl\n0.567805 0.994212 0.789480 Cl\n0.280654 0.564825 0.824633 Cl\n0.723240 0.694524 0.830673 Cl\n0.149686 0.238248 0.886586 Cl\n0.855283 0.995501 0.925677 Cl\n0.297305 0.936346 0.929753 Cl\n0.948501 0.326596 0.955330 Cl\n0.563698 0.751303 0.972509 Cl\n0.269167 0.694726 0.209236 H\n0.230833 0.194726 0.290765 H\n0.769168 0.805274 0.709235 H\n0.730833 0.305274 0.790765 H\n0.377699 0.596510 0.040884 N\n0.825362 0.386749 0.056790 N\n0.272618 0.661091 0.136201 N\n0.227381 0.161091 0.363798 N\n0.674638 0.886750 0.443210 N\n0.122301 0.096511 0.459116 N\n0.877698 0.903489 0.540884 N\n0.325362 0.113250 0.556791 N\n0.772619 0.838909 0.636202 N\n0.727381 0.338909 0.863798 N\n0.174638 0.613251 0.943210 N\n0.622301 0.403490 0.959116 N\n0.292689 0.121522 0.047760 Sb\n0.207311 0.621521 0.452239 Sb\n0.792689 0.378479 0.547760 Sb\n0.707311 0.878478 0.952239 Sb\n",
"nsites": 68,
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"density_atomic": 0.04488428213388985,
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{
"id": "oqmd-645121",
"created_at": "2022-09-04T15:18:17.063096Z",
"updated_at": "2022-09-04T15:18:17.063124Z",
"structure_string": "K16 In22\n1.0\n10.105654 0.000000 0.000000\n-5.052827 8.751753 0.000000\n0.000000 -5.834502 17.111236\nIn K\n22 16\ndirect\n0.700008 0.400016 0.100024 In\n0.728332 0.733279 0.158139 In\n0.004947 0.429807 0.158139 In\n0.424860 0.153193 0.158139 In\n0.961143 0.711143 0.250000 In\n0.538857 0.500000 0.250000 In\n0.750000 0.288857 0.250000 In\n0.771667 0.846807 0.341861 In\n0.075140 0.570193 0.341861 In\n0.495053 0.266721 0.341861 In\n0.799992 0.599984 0.399976 In\n0.200008 0.400016 0.600024 In\n0.504946 0.733279 0.658139 In\n0.924860 0.429807 0.658139 In\n0.228332 0.153192 0.658139 In\n0.250000 0.711143 0.750000 In\n0.461143 0.500000 0.750000 In\n0.038857 0.288857 0.750000 In\n0.575140 0.846807 0.841861 In\n0.995054 0.570193 0.841861 In\n0.271667 0.266721 0.841861 In\n0.299992 0.599984 0.899975 In\n0.650731 0.972439 0.064756 K\n0.092316 0.743047 0.064756 K\n0.321709 0.414026 0.064756 K\n0.079411 0.158822 0.238233 K\n0.420589 0.841178 0.261767 K\n0.407683 0.585974 0.435244 K\n0.849269 0.256953 0.435244 K\n0.178291 0.027560 0.435244 K\n0.821709 0.972439 0.564756 K\n0.150730 0.743046 0.564756 K\n0.592316 0.414025 0.564756 K\n0.579411 0.158822 0.738233 K\n0.920589 0.841178 0.761767 K\n0.678290 0.585974 0.935244 K\n0.907684 0.256953 0.935244 K\n0.349270 0.027561 0.935244 K\n",
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"formula_full": "K16 In22",
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{
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"structure_string": "Na45 In7\n1.0\n12.736448 -4.646225 0.000000\n12.736448 4.646225 0.000000\n-3.853509 0.000000 12.784504\nIn Na\n7 45\ndirect\n0.000000 0.000000 0.000000 In\n0.254899 0.254899 0.237250 In\n0.753411 0.423823 0.429593 In\n0.423823 0.753411 0.429593 In\n0.576177 0.246589 0.570407 In\n0.246589 0.576177 0.570407 In\n0.745101 0.745101 0.762750 In\n0.617686 0.251019 0.003629 Na\n0.251019 0.617686 0.003629 Na\n0.779856 0.779856 0.014993 Na\n0.128440 0.128440 0.117019 Na\n0.522360 0.157466 0.134142 Na\n0.157466 0.522360 0.134142 Na\n0.897780 0.516808 0.136678 Na\n0.516808 0.897780 0.136678 Na\n0.914498 0.914498 0.149242 Na\n0.858060 0.221339 0.211401 Na\n0.221339 0.858060 0.211401 Na\n0.485242 0.485242 0.236982 Na\n0.620433 0.620433 0.238019 Na\n0.377642 0.377642 0.352643 Na\n0.367726 0.000503 0.360173 Na\n0.000503 0.367726 0.360173 Na\n0.995619 0.630230 0.360874 Na\n0.630230 0.995619 0.360874 Na\n0.764411 0.149338 0.373167 Na\n0.149338 0.764411 0.373167 Na\n0.086087 0.086087 0.448253 Na\n0.709239 0.709239 0.492645 Na\n0.500000 0.500000 0.500000 Na\n0.290761 0.290761 0.507356 Na\n0.913913 0.913913 0.551747 Na\n0.850663 0.235589 0.626833 Na\n0.235589 0.850663 0.626833 Na\n0.369770 0.004381 0.639127 Na\n0.004381 0.369770 0.639127 Na\n0.999497 0.632274 0.639828 Na\n0.632274 0.999497 0.639828 Na\n0.622358 0.622358 0.647358 Na\n0.379567 0.379567 0.761981 Na\n0.514758 0.514758 0.763017 Na\n0.778661 0.141940 0.788599 Na\n0.141940 0.778661 0.788599 Na\n0.085502 0.085502 0.850758 Na\n0.483191 0.102220 0.863322 Na\n0.102220 0.483191 0.863322 Na\n0.842535 0.477640 0.865858 Na\n0.477640 0.842535 0.865858 Na\n0.871560 0.871560 0.882981 Na\n0.220144 0.220144 0.985007 Na\n0.748982 0.382314 0.996372 Na\n0.382314 0.748982 0.996372 Na\n",
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{
"id": "oqmd-75169",
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H\n0.310418 0.504343 0.474011 H\n0.180991 0.751143 0.489191 H\n0.574635 0.871967 0.492919 H\n0.580264 0.661867 0.493992 H\n0.419736 0.338133 0.506007 H\n0.425365 0.128033 0.507081 H\n0.819009 0.248857 0.510808 H\n0.689581 0.495657 0.525989 H\n0.027760 0.649382 0.528279 H\n0.279617 0.865373 0.541797 H\n0.172613 0.313479 0.567134 H\n0.472177 0.006743 0.583709 H\n0.293985 0.666171 0.585327 H\n0.087339 0.451709 0.586431 H\n0.032474 0.079570 0.597598 H\n0.915175 0.935787 0.600012 H\n0.020826 0.211817 0.604680 H\n0.798573 0.320866 0.637638 H\n0.714260 0.039690 0.657500 H\n0.655128 0.767254 0.661033 H\n0.422379 0.419114 0.673352 H\n0.273730 0.235707 0.673607 H\n0.601935 0.922809 0.675461 H\n0.515239 0.617707 0.683621 H\n0.656934 0.166243 0.685640 H\n0.064998 0.789105 0.715548 H\n0.371789 0.869153 0.731274 H\n0.213174 0.573459 0.736142 H\n0.679047 0.390475 0.737029 H\n0.931958 0.007284 0.744789 H\n0.568042 0.507285 0.755211 H\n0.820953 0.890475 0.762972 H\n0.286828 0.073459 0.763858 H\n0.128212 0.369152 0.768726 H\n0.435003 0.289104 0.784451 H\n0.843066 0.666243 0.814360 H\n0.984760 0.117707 0.816379 H\n0.898064 0.422810 0.824539 H\n0.226271 0.735707 0.826392 H\n0.077620 0.919115 0.826647 H\n0.844873 0.267254 0.838968 H\n0.785741 0.539689 0.842500 H\n0.701427 0.820865 0.862362 H\n0.479175 0.711818 0.895320 H\n0.584825 0.435787 0.899988 H\n0.467526 0.579570 0.902402 H\n0.412660 0.951709 0.913569 H\n0.206016 0.166171 0.914673 H\n0.027823 0.506744 0.916291 H\n0.327386 0.813480 0.932866 H\n0.220384 0.365374 0.958202 H\n0.472240 0.149382 0.971721 H\n0.810418 0.995657 0.974011 H\n0.680991 0.748857 0.989191 H\n0.074636 0.628033 0.992919 H\n0.080264 0.838133 0.993993 H\n",
"nsites": 184,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 1.065340512714794,
"density_atomic": 0.12173548571985114,
"volume": 1511.4738230349503,
"volume_molar": 4.946906585528153,
"formula_full": "B80 H104",
"formula_reduced": "B10H13",
"formula_anonymous": "A10B13",
"formation_energy": -0.080933323951926,
"spacegroup": 14
},
{
"id": "oqmd-64628",
"created_at": "2022-09-04T15:33:17.471169Z",
"updated_at": "2022-09-04T15:33:17.471197Z",
"structure_string": "Cs2 Er2 Nb12 Br36\n1.0\n9.772345 -0.000008 -0.000005\n-4.886180 8.463111 0.000010\n-0.000010 0.000017 18.270213\nBr Cs Er Nb\n36 2 2 12\ndirect\n0.144067 0.722051 0.000990 Br\n0.277949 0.422016 0.000991 Br\n0.577984 0.855934 0.000991 Br\n0.189331 0.955095 0.161442 Br\n0.765764 0.810670 0.161442 Br\n0.044901 0.234236 0.161442 Br\n0.451180 0.368568 0.162004 Br\n0.631434 0.082621 0.162006 Br\n0.917362 0.548803 0.162011 Br\n0.917362 0.368559 0.337988 Br\n0.631434 0.548813 0.337994 Br\n0.451181 0.082614 0.337996 Br\n0.189331 0.234235 0.338558 Br\n0.044901 0.810665 0.338558 Br\n0.765764 0.955093 0.338558 Br\n0.577984 0.722051 0.499008 Br\n0.277949 0.855933 0.499009 Br\n0.144067 0.422015 0.499010 Br\n0.855934 0.577985 0.500990 Br\n0.722050 0.144067 0.500991 Br\n0.422016 0.277949 0.500991 Br\n0.810670 0.765765 0.661442 Br\n0.234235 0.044907 0.661442 Br\n0.955099 0.189335 0.661442 Br\n0.548819 0.917386 0.662004 Br\n0.368566 0.451187 0.662006 Br\n0.082639 0.631441 0.662012 Br\n0.082639 0.451197 0.837988 Br\n0.368565 0.917379 0.837994 Br\n0.548819 0.631432 0.837996 Br\n0.810669 0.044905 0.838557 Br\n0.955099 0.765764 0.838558 Br\n0.234235 0.189330 0.838558 Br\n0.422016 0.144066 0.999009 Br\n0.722051 0.577984 0.999009 Br\n0.855933 0.277949 0.999010 Br\n0.333387 0.666693 0.250000 Cs\n0.666613 0.333307 0.750000 Cs\n0.666684 0.333342 0.250000 Er\n0.333316 0.666658 0.750000 Er\n0.190241 0.152582 0.065837 Nb\n0.847417 0.037662 0.065838 Nb\n0.962337 0.809754 0.065839 Nb\n0.962338 0.152583 0.434162 Nb\n0.847417 0.809755 0.434162 Nb\n0.190240 0.037659 0.434163 Nb\n0.809759 0.962341 0.565837 Nb\n0.152583 0.190245 0.565838 Nb\n0.037663 0.847417 0.565839 Nb\n0.037662 0.190246 0.934161 Nb\n0.152582 0.962338 0.934162 Nb\n0.809759 0.847418 0.934163 Nb\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Br",
"Cs",
"Er",
"Nb"
],
"chemical_system": "Br-Cs-Er-Nb",
"density": 5.046090653225547,
"density_atomic": 0.034413679567645204,
"volume": 1511.0270291726947,
"volume_molar": 17.499264349697295,
"formula_full": "Cs2 Er2 Nb12 Br36",
"formula_reduced": "CsEr(NbBr3)6",
"formula_anonymous": "ABC6D18",
"formation_energy": -1.36248253244173,
"spacegroup": 163
}
]
}