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{
"id": "mp-758806",
"created_at": "2022-09-04T14:40:24.319990Z",
"structure_string": "B80 P16 H64 Cl16\n1.0\n12.672293 0.000000 0.000000\n0.000000 13.614571 0.000000\n0.000000 0.000000 13.947524\nB P H Cl\n80 16 64 16\ndirect\n0.811757 0.006351 0.366530 B\n0.688243 0.006351 0.866530 B\n0.183196 0.013216 0.076486 B\n0.316804 0.013216 0.576486 B\n0.796559 0.020664 0.491344 B\n0.703441 0.020664 0.991344 B\n0.828882 0.072214 0.019001 B\n0.671118 0.072214 0.519001 B\n0.600871 0.097033 0.411639 B\n0.899129 0.097033 0.911639 B\n0.871966 0.110314 0.429171 B\n0.628034 0.110314 0.929171 B\n0.714765 0.146927 0.022397 B\n0.785235 0.146927 0.522397 B\n0.671644 0.193280 0.346819 B\n0.828356 0.193280 0.846819 B\n0.666274 0.194039 0.472784 B\n0.833726 0.194039 0.972784 B\n0.789464 0.220511 0.417622 B\n0.710536 0.220511 0.917622 B\n0.289464 0.279489 0.417622 B\n0.210536 0.279489 0.917622 B\n0.166274 0.305961 0.472784 B\n0.333726 0.305961 0.972784 B\n0.171644 0.306720 0.346819 B\n0.328356 0.306720 0.846819 B\n0.285235 0.353073 0.522397 B\n0.214765 0.353073 0.022397 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P\n0.172142 0.952709 0.208671 P\n0.327858 0.952709 0.708671 P\n0.159295 0.037243 0.458393 H\n0.340705 0.037243 0.958393 H\n0.623892 0.049118 0.589655 H\n0.876108 0.049118 0.089655 H\n0.145330 0.093557 0.076390 H\n0.354670 0.093557 0.576390 H\n0.507264 0.092502 0.403433 H\n0.992736 0.092502 0.903433 H\n0.966015 0.114480 0.433134 H\n0.533985 0.114480 0.933134 H\n0.679140 0.178421 0.095445 H\n0.820860 0.178421 0.595445 H\n0.173768 0.198842 0.914059 H\n0.326232 0.198842 0.414059 H\n0.116333 0.241142 0.508290 H\n0.383667 0.241142 0.008290 H\n0.616333 0.258858 0.508290 H\n0.883667 0.258858 0.008290 H\n0.826232 0.301158 0.414059 H\n0.673768 0.301158 0.914059 H\n0.179140 0.321579 0.095445 H\n0.320860 0.321579 0.595445 H\n0.466015 0.385520 0.433134 H\n0.033985 0.385520 0.933134 H\n0.007264 0.407498 0.403433 H\n0.492736 0.407498 0.903433 H\n0.645330 0.406443 0.076390 H\n0.854670 0.406443 0.576390 H\n0.376108 0.450882 0.089655 H\n0.123892 0.450882 0.589655 H\n0.659295 0.462757 0.458393 H\n0.840705 0.462757 0.958393 H\n0.159295 0.537243 0.041607 H\n0.340705 0.537243 0.541607 H\n0.623892 0.549118 0.910345 H\n0.876108 0.549118 0.410345 H\n0.145330 0.593557 0.423610 H\n0.354670 0.593557 0.923610 H\n0.507264 0.592502 0.096567 H\n0.992736 0.592502 0.596567 H\n0.533985 0.614480 0.566866 H\n0.966015 0.614480 0.066866 H\n0.820860 0.678421 0.904555 H\n0.679140 0.678421 0.404555 H\n0.173768 0.698842 0.585941 H\n0.326232 0.698842 0.085941 H\n0.116333 0.741142 0.991710 H\n0.383667 0.741142 0.491710 H\n0.616333 0.758858 0.991710 H\n0.883667 0.758858 0.491710 H\n0.673768 0.801158 0.585941 H\n0.826232 0.801158 0.085941 H\n0.320860 0.821579 0.904555 H\n0.179140 0.821579 0.404555 H\n0.033985 0.885520 0.566866 H\n0.466015 0.885520 0.066866 H\n0.007264 0.907498 0.096567 H\n0.492736 0.907498 0.596567 H\n0.854670 0.906443 0.923610 H\n0.645330 0.906443 0.423610 H\n0.123892 0.950882 0.910345 H\n0.376108 0.950882 0.410345 H\n0.659295 0.962757 0.041607 H\n0.840705 0.962757 0.541607 H\n0.387191 0.088427 0.189253 Cl\n0.112809 0.088427 0.689253 Cl\n0.106958 0.218532 0.272514 Cl\n0.393042 0.218532 0.772514 Cl\n0.606958 0.281468 0.272514 Cl\n0.893042 0.281468 0.772514 Cl\n0.887191 0.411573 0.189253 Cl\n0.612809 0.411573 0.689253 Cl\n0.387191 0.588427 0.310747 Cl\n0.112809 0.588427 0.810747 Cl\n0.106958 0.718532 0.227486 Cl\n0.393042 0.718532 0.727486 Cl\n0.606958 0.781468 0.227486 Cl\n0.893042 0.781468 0.727486 Cl\n0.612809 0.911573 0.810747 Cl\n0.887191 0.911573 0.310747 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"Cl"
],
"chemical_system": "B-Cl-H-P",
"density": 1.3747676800356254,
"density_atomic": 0.0731402404051157,
"volume": 2406.33608838521,
"volume_molar": 8.233690136433827,
"formula_full": "B80 P16 H64 Cl16",
"formula_reduced": "B5PH4Cl",
"formula_anonymous": "ABC4D5",
"energy": -930.6917449799998,
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"band_gap": 4.1342,
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"total_magnetization": 0.0028523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.207000Z",
"spacegroup": 61
},
{
"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,
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"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,
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"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
"id": "mp-699602",
"created_at": "2022-09-04T14:40:18.004295Z",
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"elements": [
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"density": 3.133337188355174,
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"updated_at": "2021-11-28T01:34:51.165000Z",
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},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
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"elements": [
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],
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"updated_at": "2021-11-28T01:38:03.206000Z",
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},
{
"id": "mp-680235",
"created_at": "2022-09-04T14:43:59.125538Z",
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0.236291 Te\n0.039732 0.753247 0.529172 Te\n0.960268 0.246753 0.470828 Te\n0.540324 0.759382 0.945814 Te\n0.948155 0.953366 0.263709 Te\n0.746753 0.039732 0.970828 Te\n0.552823 0.380342 0.462077 O\n0.446153 0.444923 0.609827 O\n0.530403 0.887158 0.932205 O\n0.947177 0.119658 0.462077 O\n0.112842 0.030403 0.432205 O\n0.053847 0.055077 0.609827 O\n0.887158 0.969597 0.567795 O\n0.055077 0.446153 0.890173 O\n0.553847 0.555077 0.390173 O\n0.380342 0.947177 0.037923 O\n0.944923 0.553847 0.109827 O\n0.969597 0.612842 0.932205 O\n0.880342 0.447177 0.962077 O\n0.387158 0.469597 0.432205 O\n0.444923 0.053847 0.890173 O\n0.030403 0.387158 0.067795 O\n0.052823 0.880342 0.537923 O\n0.555077 0.946153 0.109827 O\n0.619658 0.052823 0.962077 O\n0.469597 0.112842 0.067795 O\n0.119658 0.552823 0.037923 O\n0.612842 0.530403 0.567795 O\n0.447177 0.619658 0.537923 O\n0.946153 0.944923 0.390173 O\n0.750035 0.934901 0.042310 F\n0.452541 0.057448 0.638593 F\n0.148033 0.370384 0.763152 F\n0.235387 0.144805 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"updated_at": "2021-11-28T01:36:06.707000Z",
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},
{
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],
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"updated_at": "2021-11-28T01:36:44.031000Z",
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},
{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:32.899000Z",
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},
{
"id": "mp-1205271",
"created_at": "2022-09-04T14:40:36.225900Z",
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"formula_full": "Na8 Cu4 P16 H72 N16 O60",
"formula_reduced": "Na2CuP4H18N4O15",
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"energy": -1045.16549588,
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"updated_at": "2021-11-28T01:34:55.890000Z",
"spacegroup": 62
}
]
}