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{
"id": "mp-1214425",
"created_at": "2022-09-04T14:40:06.741739Z",
"structure_string": "C96 Br8 F72\n1.0\n8.068312 0.000000 0.000000\n-0.000000 12.717578 0.000000\n0.000000 0.000000 23.685576\nC Br F\n96 8 72\ndirect\n0.176523 0.100082 0.038943 C\n0.823477 0.899918 0.961057 C\n0.323477 0.899918 0.538943 C\n0.823477 0.600082 0.461057 C\n0.676523 0.100082 0.461057 C\n0.176523 0.399918 0.538943 C\n0.676523 0.399918 0.961057 C\n0.323477 0.600082 0.038943 C\n0.386456 0.047371 0.104478 C\n0.613544 0.952629 0.895522 C\n0.113544 0.952629 0.604478 C\n0.613544 0.547371 0.395522 C\n0.886456 0.047371 0.395522 C\n0.386456 0.452629 0.604478 C\n0.886456 0.452629 0.895522 C\n0.113544 0.547371 0.104478 C\n0.087643 0.015472 0.130224 C\n0.912357 0.984528 0.869776 C\n0.412357 0.984528 0.630224 C\n0.912357 0.515472 0.369776 C\n0.587643 0.015472 0.369776 C\n0.087643 0.484528 0.630224 C\n0.587643 0.484528 0.869776 C\n0.412357 0.515472 0.130224 C\n0.445506 0.407756 0.132564 C\n0.554494 0.592244 0.867436 C\n0.054494 0.592244 0.632564 C\n0.554494 0.907756 0.367436 C\n0.945506 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C\n0.436405 0.865502 0.330668 C\n0.033403 0.228142 0.166114 Br\n0.966597 0.771858 0.833886 Br\n0.466597 0.771858 0.666114 Br\n0.966597 0.728142 0.333886 Br\n0.533403 0.228142 0.333886 Br\n0.033403 0.271858 0.666114 Br\n0.533403 0.271858 0.833886 Br\n0.466597 0.728142 0.166114 Br\n0.088823 0.261010 0.328939 F\n0.911177 0.738990 0.671061 F\n0.411177 0.738990 0.828939 F\n0.911177 0.761010 0.171061 F\n0.588823 0.261010 0.171061 F\n0.088823 0.238990 0.828939 F\n0.588823 0.238990 0.671061 F\n0.411177 0.761010 0.328939 F\n0.253645 0.324001 0.450738 F\n0.746355 0.675998 0.549262 F\n0.246355 0.675998 0.950738 F\n0.746355 0.824002 0.049262 F\n0.753645 0.324001 0.049262 F\n0.253645 0.175999 0.950738 F\n0.753645 0.175999 0.549262 F\n0.246355 0.824002 0.450738 F\n0.015894 0.108903 0.023633 F\n0.984106 0.891097 0.976367 F\n0.484106 0.891097 0.523633 F\n0.984106 0.608903 0.476367 F\n0.515894 0.108903 0.476367 F\n0.015894 0.391097 0.523633 F\n0.515894 0.391097 0.976367 F\n0.484106 0.608903 0.023633 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F\n0.563717 0.995945 0.846113 F\n0.063717 0.995945 0.653887 F\n0.563717 0.504055 0.346113 F\n0.936283 0.004055 0.346113 F\n0.436283 0.495945 0.653887 F\n0.936283 0.495945 0.846113 F\n0.063717 0.504055 0.153887 F\n0.265368 0.393108 0.259043 F\n0.734632 0.606892 0.740957 F\n0.234632 0.606892 0.759043 F\n0.734632 0.893108 0.240957 F\n0.765368 0.393108 0.240957 F\n0.265368 0.106892 0.759043 F\n0.765368 0.106892 0.740957 F\n0.234632 0.893108 0.259043 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"C",
"Br",
"F"
],
"chemical_system": "Br-C-F",
"density": 2.1591606533275036,
"density_atomic": 0.07241718239526487,
"volume": 2430.3624385627586,
"volume_molar": 8.315900399341924,
"formula_full": "C96 Br8 F72",
"formula_reduced": "C12BrF9",
"formula_anonymous": "AB9C12",
"energy": -1186.94549952,
"energy_per_atom": -6.74400852,
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"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
"id": "mp-1203946",
"created_at": "2022-09-04T14:48:06.325850Z",
"structure_string": "Zn16 P16 H80 O96\n1.0\n-0.000000 0.000000 8.418831\n9.297867 0.000000 -0.000000\n0.000000 26.016014 0.000000\nZn P H O\n16 16 80 96\ndirect\n0.361123 0.033552 0.543503 Zn\n0.138877 0.533552 0.956497 Zn\n0.638877 0.966448 0.043503 Zn\n0.861123 0.466448 0.456497 Zn\n0.638877 0.966448 0.456497 Zn\n0.861123 0.466448 0.043503 Zn\n0.361123 0.033552 0.956497 Zn\n0.138877 0.533552 0.543503 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.949222 0.495691 0.250000 Zn\n0.550778 0.995691 0.250000 Zn\n0.050778 0.504309 0.750000 Zn\n0.449222 0.004309 0.750000 Zn\n0.199795 0.274793 0.462675 P\n0.300205 0.774793 0.037325 P\n0.800205 0.725207 0.962675 P\n0.699795 0.225207 0.537325 P\n0.800205 0.725207 0.537325 P\n0.699795 0.225207 0.962675 P\n0.199795 0.274793 0.037325 P\n0.300205 0.774793 0.462675 P\n0.943686 0.183645 0.393894 P\n0.556314 0.683645 0.106106 P\n0.056314 0.816355 0.893894 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"energy": -1215.28431797,
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"updated_at": "2021-11-28T01:38:26.800000Z",
"spacegroup": 62
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{
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{
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C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
"structure_string": "Bi30 Ru32 O110\n1.0\n6.337399 0.011499 3.678204\n2.123407 6.006669 3.678031\n0.099143 0.068155 58.679951\nBi Ru O\n30 32 110\ndirect\n0.461375 0.501092 0.004562 Bi\n0.474390 0.511214 0.064333 Bi\n0.474451 0.999705 0.064334 Bi\n0.501069 0.501736 0.124420 Bi\n0.507564 0.505327 0.185911 Bi\n0.507579 -0.000156 0.185906 Bi\n0.523150 0.500029 0.247090 Bi\n0.501998 0.500802 0.311701 Bi\n0.502487 0.501161 0.374392 Bi\n0.502041 0.003509 0.311705 Bi\n0.005023 0.507213 0.310064 Bi\n0.501123 0.500177 0.437250 Bi\n0.000122 0.500197 0.562435 Bi\n0.500095 0.500272 0.499917 Bi\n0.501132 0.000616 0.437254 Bi\n0.500297 0.000132 0.562428 Bi\n0.000780 0.501210 0.437089 Bi\n0.500303 0.500138 0.562430 Bi\n0.000049 0.499930 0.687513 Bi\n0.500052 0.500087 0.624973 Bi\n0.499814 0.000023 0.687527 Bi\n0.499792 0.499945 0.687527 Bi\n0.998927 0.498454 0.813032 Bi\n0.499926 0.499872 0.750043 Bi\n0.498337 0.999130 0.812906 Bi\n0.498364 0.499354 0.812911 Bi\n0.496349 0.498333 0.875878 Bi\n0.493778 0.994058 0.939441 Bi\n0.493749 0.496673 0.939445 Bi\n0.991817 0.489626 0.941119 Bi\n0.994301 0.998205 0.001146 Ru\n0.501711 0.997932 0.000300 Ru\n0.999493 0.998537 0.125461 Ru\n0.996109 0.003255 0.062181 Ru\n0.503162 0.999524 0.124713 Ru\n0.005749 0.002349 0.248970 Ru\n0.994293 0.498376 0.001144 Ru\n0.001649 0.999565 0.312400 Ru\n0.503267 0.000441 0.249469 Ru\n0.999516 0.498284 0.125458 Ru\n0.000015 0.000284 0.499949 Ru\n0.999488 -0.000110 0.187595 Ru\n0.005755 0.500126 0.248970 Ru\n0.500006 0.000039 0.499987 Ru\n-0.000153 -0.000059 0.625047 Ru\n0.500038 0.001011 0.374742 Ru\n0.000793 0.000066 0.437379 Ru\n0.000425 0.500438 0.374704 Ru\n0.999748 0.999882 0.687565 Ru\n0.499812 -0.000109 0.625051 Ru\n0.000447 0.001507 0.374703 Ru\n0.000093 0.000022 0.562481 Ru\n0.000010 0.500086 0.499949 Ru\n-0.000153 0.499840 0.625048 Ru\n0.499996 0.999758 0.750060 Ru\n0.500402 0.998691 0.875282 Ru\n0.999762 0.499985 0.750077 Ru\n0.999231 0.999908 0.812625 Ru\n0.999751 0.999678 0.750077 Ru\n0.999062 0.998466 0.875317 Ru\n0.999036 0.499975 0.875318 Ru\n0.998915 0.001022 0.937381 Ru\n0.094281 0.058781 0.084093 O\n0.088616 0.684261 0.005359 O\n0.669635 0.074534 0.009991 O\n0.094277 0.674181 0.084092 O\n0.336505 0.331024 0.114484 O\n0.085962 0.050474 0.210038 O\n0.337389 0.913927 0.041842 O\n0.084178 0.682680 0.131302 O\n0.669626 0.675922 0.009990 O\n0.675108 0.073247 0.084796 O\n0.672090 0.077026 0.134486 O\n0.921649 0.313530 0.039371 O\n0.600935 0.633350 0.079045 O\n0.336495 0.916570 0.114485 O\n0.085967 0.683248 0.210042 O\n0.332121 0.921890 0.165514 O\n0.338303 0.330713 0.238868 O\n0.078285 0.074165 0.334080 O\n0.087290 0.665468 0.260219 O\n0.913706 0.322095 0.117761 O\n0.671332 0.077705 0.209153 O\n0.672122 0.674985 0.134483 O\n0.921643 0.949834 0.039371 O\n0.909755 0.322110 0.165307 O\n0.625311 0.644290 0.198271 O\n0.384883 0.382539 0.293756 O\n0.078307 0.674906 0.334078 O\n0.674347 0.079440 0.259222 O\n0.338283 0.920051 0.238867 O\n0.329679 0.328712 0.364851 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O\n0.330543 0.918764 0.865207 O\n0.081001 0.663776 0.958770 O\n0.671754 0.077119 0.884787 O\n0.330341 0.330175 0.990763 O\n0.330093 0.918654 0.916579 O\n0.918918 0.329753 0.865197 O\n0.668352 0.079262 0.959137 O\n0.921850 0.921991 0.791075 O\n0.671730 0.672862 0.884784 O\n0.603305 0.607161 0.960300 O\n0.922887 0.324306 0.915854 O\n0.330345 0.913342 0.990763 O\n0.922902 0.925972 0.915855 O\n0.915510 0.333345 0.989724 O\n",
"nsites": 172,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.390758813418225,
"density_atomic": 0.07716207676767685,
"volume": 2229.0742707439763,
"volume_molar": 7.8045343156480085,
"formula_full": "Bi30 Ru32 O110",
"formula_reduced": "Bi15Ru16O55",
"formula_anonymous": "A15B16C55",
"energy": -1222.07008075,
"energy_per_atom": -7.1050586090116274,
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"energy_uncorrected": -1146.50008075,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.3871118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
}
]
}