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{
"id": "mp-1245347",
"created_at": "2022-09-04T14:43:40.208908Z",
"structure_string": "Ga24 C24 N56\n1.0\n6.584059 0.000000 0.000000\n0.000000 13.106528 0.000000\n0.000000 0.000000 14.463235\nGa C N\n24 24 56\ndirect\n0.157066 0.530948 0.114294 Ga\n0.342934 0.469052 0.614294 Ga\n0.657066 0.969052 0.885706 Ga\n0.842934 0.030948 0.385706 Ga\n0.348385 0.663493 0.292487 Ga\n0.151615 0.336507 0.792487 Ga\n0.848385 0.836507 0.707513 Ga\n0.651615 0.163493 0.207513 Ga\n0.481234 0.406319 0.217796 Ga\n0.018766 0.593681 0.717796 Ga\n0.981234 0.093681 0.782204 Ga\n0.518766 0.906319 0.282204 Ga\n0.620876 0.655481 0.146725 Ga\n0.879124 0.344519 0.646725 Ga\n0.120876 0.844519 0.853275 Ga\n0.379124 0.155481 0.353275 Ga\n0.469259 0.596103 0.934825 Ga\n0.030741 0.403897 0.434825 Ga\n0.969259 0.903897 0.065175 Ga\n0.530741 0.096103 0.565175 Ga\n0.813560 0.738594 0.355591 Ga\n0.686440 0.261406 0.855591 Ga\n0.313560 0.761406 0.644409 Ga\n0.186440 0.238594 0.144409 Ga\n0.827632 0.865704 0.498366 C\n0.672368 0.134296 0.998366 C\n0.327632 0.634296 0.501634 C\n0.172368 0.365704 0.001634 C\n0.333298 0.863199 0.462251 C\n0.166702 0.136801 0.962251 C\n0.833298 0.636801 0.537749 C\n0.666702 0.363199 0.037749 C\n0.416100 0.437624 0.415311 C\n0.083900 0.562376 0.915311 C\n0.916100 0.062376 0.584689 C\n0.583900 0.937624 0.084689 C\n0.795046 0.696711 0.967840 C\n0.704954 0.303289 0.467840 C\n0.295046 0.803289 0.032160 C\n0.204954 0.196711 0.532160 C\n0.011797 0.757364 0.201209 C\n0.488203 0.242636 0.701209 C\n0.511797 0.742636 0.798791 C\n0.988203 0.257364 0.298791 C\n0.936973 0.522054 0.259782 C\n0.563027 0.477946 0.759782 C\n0.436973 0.977946 0.740218 C\n0.063027 0.022054 0.240218 C\n0.322084 0.643211 0.420256 N\n0.177916 0.356789 0.920256 N\n0.822084 0.856789 0.579744 N\n0.677916 0.143211 0.079744 N\n0.831960 0.878442 0.411099 N\n0.668040 0.121558 0.911099 N\n0.331960 0.621558 0.588901 N\n0.168040 0.378442 0.088901 N\n0.307241 0.850603 0.545236 N\n0.192759 0.149397 0.045236 N\n0.807241 0.649397 0.454764 N\n0.692759 0.350603 0.954764 N\n0.341438 0.881643 0.379491 N\n0.158562 0.118357 0.879491 N\n0.841438 0.618357 0.620509 N\n0.658562 0.381643 0.120509 N\n0.516286 0.443220 0.346729 N\n0.983714 0.556780 0.846729 N\n0.016286 0.056780 0.653271 N\n0.483714 0.943220 0.153271 N\n0.300201 0.430202 0.485220 N\n0.199799 0.569798 0.985220 N\n0.800201 0.069798 0.514780 N\n0.699799 0.930202 0.014780 N\n0.382684 0.744529 0.080432 N\n0.117316 0.255471 0.580432 N\n0.882684 0.755471 0.919568 N\n0.617316 0.244529 0.419568 N\n0.693485 0.629637 0.013682 N\n0.806515 0.370363 0.513682 N\n0.193485 0.870363 0.986318 N\n0.306515 0.129637 0.486318 N\n0.922246 0.777962 0.130498 N\n0.577754 0.222038 0.630498 N\n0.422246 0.722038 0.869502 N\n0.077754 0.277962 0.369502 N\n0.076855 0.731938 0.278668 N\n0.423145 0.268062 0.778668 N\n0.576855 0.768062 0.721332 N\n0.923145 0.231938 0.221332 N\n0.899797 0.556801 0.180372 N\n0.600203 0.443199 0.680372 N\n0.399797 0.943199 0.819628 N\n0.100203 0.056801 0.319628 N\n0.515267 0.505578 0.835844 N\n0.984733 0.494422 0.335844 N\n0.015267 0.994422 0.164156 N\n0.484733 0.005578 0.664156 N\n0.594162 0.744839 0.264899 N\n0.905838 0.255161 0.764899 N\n0.094162 0.755161 0.735101 N\n0.405838 0.244839 0.235101 N\n0.390702 0.556941 0.192797 N\n0.109298 0.443059 0.692797 N\n0.890702 0.943059 0.807203 N\n0.609298 0.056941 0.307203 N\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ga",
"C",
"N"
],
"chemical_system": "C-Ga-N",
"density": 3.653425734253428,
"density_atomic": 0.08332714901799528,
"volume": 1248.092623180234,
"volume_molar": 7.227105248374047,
"formula_full": "Ga24 C24 N56",
"formula_reduced": "Ga3C3N7",
"formula_anonymous": "A3B3C7",
"energy": -770.74783246,
"energy_per_atom": -7.411036850576924,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -750.53183246,
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"updated_at": "2021-11-28T01:36:17.192000Z",
"spacegroup": 19
},
{
"id": "mp-1032333",
"created_at": "2022-09-04T14:43:40.927541Z",
"structure_string": "Rb1 Mg6 Co1 O8\n1.0\n9.056429 0.000000 0.000000\n0.000000 4.417062 0.000000\n0.000000 0.000000 4.417062\nRb Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266977 0.000000 0.500000 Mg\n0.733023 0.000000 0.500000 Mg\n0.266977 0.500000 0.000000 Mg\n0.733023 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.254286 0.000000 0.000000 O\n0.745714 0.000000 0.000000 O\n0.280424 0.500000 0.500000 O\n0.719576 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
"Rb",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Rb",
"density": 3.9303963784949705,
"density_atomic": 0.09055157433960573,
"volume": 176.6948848398086,
"volume_molar": 6.650509175483234,
"formula_full": "Rb1 Mg6 Co1 O8",
"formula_reduced": "RbMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -93.47208737,
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"updated_at": "2021-11-28T01:36:17.215000Z",
"spacegroup": 123
},
{
"id": "mp-866520",
"created_at": "2022-09-04T14:43:40.665588Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n7.157297 0.000000 0.000000\n0.000000 6.801561 0.000000\n0.000000 4.383794 14.949560\nCa Sn S\n8 4 16\ndirect\n0.246960 0.795935 0.023611 Ca\n0.746960 0.204065 0.476389 Ca\n0.753040 0.204065 0.976389 Ca\n0.253040 0.795935 0.523611 Ca\n0.331038 0.740726 0.282706 Ca\n0.831038 0.259274 0.217294 Ca\n0.668962 0.259274 0.717294 Ca\n0.168962 0.740726 0.782706 Ca\n0.264640 0.256716 0.094507 Sn\n0.764640 0.743284 0.405493 Sn\n0.735360 0.743284 0.905493 Sn\n0.235360 0.256716 0.594507 Sn\n0.008626 0.012309 0.120272 S\n0.508626 0.987691 0.379728 S\n0.991374 0.987691 0.879728 S\n0.491374 0.012309 0.620272 S\n0.014060 0.992166 0.372079 S\n0.514060 0.007834 0.127921 S\n0.985940 0.007834 0.627921 S\n0.485940 0.992166 0.872079 S\n0.185623 0.474413 0.186672 S\n0.685623 0.525587 0.313328 S\n0.814377 0.525587 0.813328 S\n0.314377 0.474413 0.686672 S\n0.216557 0.466474 0.443917 S\n0.716557 0.533526 0.056083 S\n0.783443 0.533526 0.556083 S\n0.283443 0.466474 0.943917 S\n",
"nsites": 28,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.9856445677026393,
"density_atomic": 0.03847441137840984,
"volume": 727.7564229536823,
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"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -142.23483268,
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"updated_at": "2021-11-28T01:36:13.979000Z",
"spacegroup": 14
},
{
"id": "mp-1042787",
"created_at": "2022-09-04T14:43:34.490844Z",
"structure_string": "Zn4 Cr4 As8 O28\n1.0\n8.656192 0.000000 0.000000\n0.000000 7.359772 0.000000\n0.000000 3.807835 9.023110\nZn Cr As O\n4 4 8 28\ndirect\n0.070257 0.730079 0.896260 Zn\n0.570257 0.269921 0.603740 Zn\n0.929743 0.269921 0.103740 Zn\n0.429743 0.730079 0.396260 Zn\n0.943849 0.200504 0.667130 Cr\n0.443849 0.799496 0.832870 Cr\n0.056151 0.799496 0.332870 Cr\n0.556151 0.200504 0.167130 Cr\n0.774360 0.564609 0.749400 As\n0.274360 0.435391 0.750600 As\n0.225640 0.435391 0.250600 As\n0.725640 0.564609 0.249400 As\n0.727979 0.969163 0.962920 As\n0.227979 0.030837 0.537080 As\n0.272021 0.030837 0.037080 As\n0.772021 0.969163 0.462920 As\n0.734501 0.135381 0.047041 O\n0.234501 0.864619 0.452959 O\n0.265499 0.864619 0.952959 O\n0.765499 0.135381 0.547041 O\n0.596845 0.642945 0.765725 O\n0.096845 0.357055 0.734275 O\n0.403155 0.357055 0.234275 O\n0.903155 0.642945 0.265725 O\n0.899257 0.533838 0.893009 O\n0.399257 0.466162 0.606991 O\n0.100743 0.466162 0.106991 O\n0.600743 0.533838 0.393009 O\n0.861110 0.746106 0.587593 O\n0.361110 0.253894 0.912407 O\n0.138890 0.253894 0.412407 O\n0.638890 0.746106 0.087593 O\n0.912822 0.022501 0.329687 O\n0.412822 0.977499 0.170313 O\n0.087178 0.977499 0.670313 O\n0.587178 0.022501 0.829687 O\n0.735928 0.363754 0.201174 O\n0.235928 0.636246 0.298826 O\n0.264072 0.636246 0.798826 O\n0.764072 0.363754 0.701174 O\n0.596805 0.936523 0.399828 O\n0.096805 0.063477 0.100172 O\n0.403195 0.063477 0.600172 O\n0.903195 0.936523 0.899828 O\n",
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"elements": [
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"As",
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],
"chemical_system": "As-Cr-O-Zn",
"density": 4.382081280684388,
"density_atomic": 0.0765429477570734,
"volume": 574.8406781986512,
"volume_molar": 7.8676624515594105,
"formula_full": "Zn4 Cr4 As8 O28",
"formula_reduced": "ZnCrAs2O7",
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"energy": -297.57845473,
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{
"id": "mp-694940",
"created_at": "2022-09-04T14:43:40.690540Z",
"structure_string": "Mn2 Al4 Sb4 P12 O48\n1.0\n8.553711 0.000000 0.000000\n0.000000 8.627299 0.000000\n0.000000 0.129580 12.137640\nMn Al Sb P O\n2 4 4 12 48\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.501130 0.210390 0.858136 Al\n0.001130 0.289610 0.141864 Al\n0.498870 0.789610 0.141864 Al\n0.998870 0.710390 0.858136 Al\n0.499169 0.783808 0.643731 Sb\n0.999169 0.716192 0.356269 Sb\n0.000831 0.283808 0.643731 Sb\n0.500831 0.216192 0.356269 Sb\n0.358277 0.851219 0.390139 P\n0.288943 0.503224 0.757396 P\n0.141723 0.351219 0.390139 P\n0.852958 0.359194 0.899879 P\n0.352958 0.140806 0.100121 P\n0.788943 0.996776 0.242604 P\n0.211057 0.003224 0.757396 P\n0.647042 0.859194 0.899879 P\n0.147042 0.640806 0.100121 P\n0.858277 0.648781 0.609861 P\n0.711057 0.496776 0.242604 P\n0.641723 0.148781 0.609861 P\n0.303180 0.891035 0.681078 O\n0.178710 0.841105 0.402102 O\n0.431857 0.763395 0.488954 O\n0.423348 0.784901 0.285419 O\n0.392539 0.586901 0.669803 O\n0.114403 0.528595 0.401520 O\n0.396231 0.414459 0.838556 O\n0.106023 0.470152 0.101346 O\n0.196820 0.391035 0.681078 O\n0.816151 0.389500 0.178853 O\n0.321290 0.341105 0.402102 O\n0.671960 0.346056 0.906488 O\n0.068143 0.263395 0.488954 O\n0.076652 0.284901 0.285419 O\n0.929514 0.260702 0.992997 O\n0.916855 0.274649 0.795001 O\n0.416855 0.225351 0.204999 O\n0.429514 0.239298 0.007003 O\n0.171960 0.153944 0.093512 O\n0.896231 0.085541 0.161444 O\n0.316151 0.110500 0.821147 O\n0.385597 0.028595 0.401520 O\n0.107461 0.086901 0.669803 O\n0.606023 0.029848 0.898654 O\n0.393977 0.970152 0.101346 O\n0.892539 0.913099 0.330197 O\n0.614403 0.971405 0.598480 O\n0.683849 0.889500 0.178853 O\n0.103769 0.914459 0.838556 O\n0.828040 0.846056 0.906488 O\n0.570486 0.760702 0.992997 O\n0.583145 0.774649 0.795001 O\n0.083145 0.725351 0.204999 O\n0.070486 0.739298 0.007003 O\n0.923348 0.715099 0.714581 O\n0.931857 0.736605 0.511046 O\n0.328040 0.653944 0.093512 O\n0.678710 0.658895 0.597898 O\n0.183849 0.610500 0.821147 O\n0.803180 0.608965 0.318922 O\n0.893977 0.529848 0.898654 O\n0.603769 0.585541 0.161444 O\n0.885597 0.471405 0.598480 O\n0.607461 0.413099 0.330197 O\n0.576652 0.215099 0.714581 O\n0.568143 0.236605 0.511046 O\n0.821290 0.158895 0.597898 O\n0.696820 0.108965 0.318922 O\n",
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"P",
"O"
],
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"volume": 895.7022702122289,
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"formula_full": "Mn2 Al4 Sb4 P12 O48",
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},
{
"id": "mp-557517",
"created_at": "2022-09-04T14:43:40.718364Z",
"structure_string": "Tb6 Cu2 Ge2 S14\n1.0\n4.954832 -8.582020 0.000000\n4.954832 8.582020 0.000000\n0.000000 0.000000 5.840757\nTb Cu Ge S\n6 2 2 14\ndirect\n0.132780 0.775557 0.755271 Tb\n0.224443 0.357223 0.755271 Tb\n0.775557 0.642777 0.255271 Tb\n0.642777 0.867220 0.755271 Tb\n0.357223 0.132780 0.255271 Tb\n0.867220 0.224443 0.255271 Tb\n0.000000 0.000000 0.687560 Cu\n0.000000 0.000000 0.187560 Cu\n0.666667 0.333333 0.835863 Ge\n0.333333 0.666667 0.335863 Ge\n0.901437 0.480483 0.997343 S\n0.333333 0.666667 0.958063 S\n0.159582 0.258422 0.216325 S\n0.480483 0.579047 0.497343 S\n0.098563 0.519517 0.497343 S\n0.258422 0.098840 0.716325 S\n0.420953 0.901437 0.497343 S\n0.901160 0.159582 0.716325 S\n0.741578 0.901160 0.216325 S\n0.519517 0.420953 0.997343 S\n0.098840 0.840418 0.216325 S\n0.666667 0.333333 0.458063 S\n0.579047 0.098563 0.997343 S\n0.840418 0.741578 0.716325 S\n",
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"formula_full": "Tb6 Cu2 Ge2 S14",
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{
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"energy": -123.5700523,
"energy_per_atom": -4.413216153571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.5220523,
"band_gap": 0.7414000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.846000Z",
"spacegroup": 62
}
]
}