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"results": [
{
"id": "mp-28131",
"created_at": "2022-09-04T14:47:26.602156Z",
"structure_string": "C4 Se16 Br8\n1.0\n4.906265 0.000000 0.000000\n0.000000 8.710753 0.000000\n0.000000 0.000000 21.479960\nC Se Br\n4 16 8\ndirect\n0.580878 0.246685 0.878075 C\n0.419122 0.746685 0.121925 C\n0.919122 0.246685 0.378075 C\n0.080878 0.746685 0.621925 C\n0.406823 0.237578 0.801055 Se\n0.593177 0.737578 0.198945 Se\n0.093177 0.237578 0.301055 Se\n0.906823 0.737578 0.698945 Se\n0.374985 0.512697 0.811787 Se\n0.625015 0.012697 0.188213 Se\n0.125015 0.512697 0.311787 Se\n0.874985 0.012697 0.688213 Se\n0.604897 0.446026 0.907846 Se\n0.395103 0.946026 0.092154 Se\n0.895103 0.446026 0.407846 Se\n0.104897 0.946026 0.592154 Se\n0.714541 0.075040 0.920648 Se\n0.285459 0.575040 0.079352 Se\n0.785459 0.075040 0.420648 Se\n0.214541 0.575040 0.579352 Se\n0.866641 0.253912 0.007766 Br\n0.133359 0.753912 0.992234 Br\n0.633359 0.253912 0.507766 Br\n0.366641 0.753912 0.492234 Br\n0.537548 0.910462 0.826862 Br\n0.462452 0.410462 0.173138 Br\n0.962452 0.910462 0.326862 Br\n0.037548 0.410462 0.673138 Br\n",
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"formula_full": "C4 Se16 Br8",
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"spacegroup": 33
},
{
"id": "mp-1192203",
"created_at": "2022-09-04T14:39:11.865165Z",
"structure_string": "Na4 Cd4 As4 S12\n1.0\n16.733991 0.000000 0.000000\n0.000000 5.767011 0.000000\n0.000000 5.642970 5.825887\nNa Cd As S\n4 4 4 12\ndirect\n0.925816 0.798938 0.734163 Na\n0.574184 0.798938 0.234163 Na\n0.074184 0.201062 0.265837 Na\n0.425816 0.201062 0.765837 Na\n0.749292 0.244191 0.754478 Cd\n0.750708 0.244191 0.254478 Cd\n0.250708 0.755809 0.245522 Cd\n0.249292 0.755809 0.745522 Cd\n0.600645 0.717972 0.770309 As\n0.899355 0.717972 0.270309 As\n0.399355 0.282028 0.229691 As\n0.100645 0.282028 0.729691 As\n0.899560 0.372444 0.659725 S\n0.600440 0.372444 0.159725 S\n0.100440 0.627556 0.340275 S\n0.399560 0.627556 0.840275 S\n0.597612 0.364194 0.727908 S\n0.902388 0.364194 0.227908 S\n0.402388 0.635806 0.272092 S\n0.097612 0.635806 0.772092 S\n0.763823 0.820858 0.213888 S\n0.736177 0.820858 0.713888 S\n0.236177 0.179142 0.786112 S\n0.263823 0.179142 0.286112 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "As-Cd-Na-S",
"density": 3.621194155299142,
"density_atomic": 0.04268731846667287,
"volume": 562.2278667782199,
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"formula_full": "Na4 Cd4 As4 S12",
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"updated_at": "2021-11-28T01:34:37.906000Z",
"spacegroup": 14
},
{
"id": "mp-28382",
"created_at": "2022-09-04T14:45:09.857333Z",
"structure_string": "K16 Zn4 O12\n1.0\n-7.038594 0.000000 0.000000\n3.025269 8.474429 0.000000\n-0.129531 -2.522346 -10.899519\nK Zn O\n16 4 12\ndirect\n0.364251 0.088365 0.117101 K\n0.778432 0.343521 0.982349 K\n0.155256 0.121805 0.622202 K\n0.844744 0.878195 0.377798 K\n0.688702 0.644494 0.580424 K\n0.885045 0.134336 0.203832 K\n0.114955 0.865664 0.796168 K\n0.621619 0.093814 0.668684 K\n0.378381 0.906186 0.331316 K\n0.983479 0.447647 0.703774 K\n0.016521 0.552353 0.296226 K\n0.502602 0.530109 0.199943 K\n0.497398 0.469891 0.800057 K\n0.311298 0.355506 0.419576 K\n0.221568 0.656479 0.017651 K\n0.635749 0.911635 0.882899 K\n0.163787 0.233140 0.938859 Zn\n0.836213 0.766860 0.061141 Zn\n0.288048 0.722022 0.559147 Zn\n0.711952 0.277978 0.440853 Zn\n0.363976 0.690550 0.714960 O\n0.074631 0.803011 0.535754 O\n0.925369 0.196989 0.464246 O\n0.439690 0.678652 0.418389 O\n0.560310 0.321348 0.581611 O\n0.140067 0.361085 0.097343 O\n0.859933 0.638915 0.902657 O\n0.392555 0.162806 0.894821 O\n0.607445 0.837194 0.105179 O\n0.636024 0.309450 0.285040 O\n0.057682 0.828910 0.183805 O\n0.942318 0.171090 0.816195 O\n",
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"elements": [
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"density": 2.7564364537346,
"density_atomic": 0.049220529920997805,
"volume": 650.1352190104842,
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"formula_full": "K16 Zn4 O12",
"formula_reduced": "K4ZnO3",
"formula_anonymous": "AB3C4",
"energy": -130.11385257,
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"spacegroup": 2
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{
"id": "mp-1071863",
"created_at": "2022-09-04T14:48:21.907284Z",
"structure_string": "Pr2 Mg2 Sn2\n1.0\n-2.273512 2.273512 8.147865\n2.273512 -2.273512 8.147865\n2.273512 2.273512 -8.147865\nPr Mg Sn\n2 2 2\ndirect\n0.662975 0.662975 0.000000 Pr\n0.337025 0.337025 0.000000 Pr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.867577 0.867577 0.000000 Sn\n0.132423 0.132423 0.000000 Sn\n",
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"density": 5.5973287512149,
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"volume": 168.4605901039016,
"volume_molar": 16.90822310197264,
"formula_full": "Pr2 Mg2 Sn2",
"formula_reduced": "PrMgSn",
"formula_anonymous": "ABC",
"energy": -24.39636801,
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"updated_at": "2021-11-28T01:39:17.400000Z",
"spacegroup": 139
},
{
"id": "mp-1103614",
"created_at": "2022-09-04T14:42:52.527824Z",
"structure_string": "Ce2 In8 Pt1\n1.0\n4.733772 0.000000 0.000000\n0.000000 4.733772 0.000000\n0.000000 0.000000 12.213973\nCe In Pt\n2 8 1\ndirect\n0.000000 0.000000 0.693449 Ce\n0.000000 0.000000 0.306551 Ce\n0.500000 0.000000 0.875545 In\n0.000000 0.500000 0.875545 In\n0.500000 0.000000 0.124455 In\n0.000000 0.500000 0.124455 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.692413 In\n0.500000 0.500000 0.307587 In\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 273.69800297614813,
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"formula_full": "Ce2 In8 Pt1",
"formula_reduced": "Ce2In8Pt",
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"energy": -44.72717757000001,
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{
"id": "mp-638061",
"created_at": "2022-09-04T14:43:41.158999Z",
"structure_string": "Al4 In4 Cl16\n1.0\n7.148810 0.000000 0.000000\n0.000000 9.437303 0.000000\n0.000000 0.000000 11.020262\nAl In Cl\n4 4 16\ndirect\n0.750000 0.811231 0.566998 Al\n0.250000 0.311231 0.933002 Al\n0.250000 0.188769 0.433002 Al\n0.750000 0.688769 0.066998 Al\n0.750000 0.313010 0.685849 In\n0.750000 0.186990 0.185849 In\n0.250000 0.686990 0.314151 In\n0.250000 0.813010 0.814151 In\n0.004800 0.323132 0.424986 Cl\n0.250000 0.051331 0.276989 Cl\n0.495200 0.176868 0.924986 Cl\n0.750000 0.948669 0.723011 Cl\n0.504800 0.823132 0.075014 Cl\n0.750000 0.551331 0.223011 Cl\n0.995200 0.823132 0.075014 Cl\n0.495200 0.323132 0.424986 Cl\n0.750000 0.928757 0.400203 Cl\n0.004800 0.176868 0.924986 Cl\n0.250000 0.428757 0.099797 Cl\n0.750000 0.571243 0.900203 Cl\n0.250000 0.071243 0.599797 Cl\n0.995200 0.676868 0.575014 Cl\n0.504800 0.676868 0.575014 Cl\n0.250000 0.448669 0.776989 Cl\n",
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"density": 2.533724619659645,
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"formula_full": "Al4 In4 Cl16",
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"spacegroup": 62
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{
"id": "mp-1220595",
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"structure_string": "Nd2 In3 Cu1\n1.0\n2.403382 -4.162780 0.000000\n2.403382 4.162780 0.000000\n0.000000 0.000000 7.729797\nNd In Cu\n2 3 1\ndirect\n0.000000 0.000000 0.725150 Nd\n0.000000 0.000000 0.263357 Nd\n0.333333 0.666667 0.483265 In\n0.333333 0.666667 0.049719 In\n0.666667 0.333333 0.937865 In\n0.666667 0.333333 0.540644 Cu\n",
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{
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"created_at": "2022-09-04T14:47:18.446269Z",
"structure_string": "La1 Ga6 Pd1\n1.0\n4.437226 0.000000 0.000000\n0.000000 4.437226 0.000000\n0.000000 0.000000 7.962835\nLa Ga Pd\n1 6 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.670951 Ga\n0.000000 0.500000 0.670951 Ga\n0.500000 0.500000 0.152963 Ga\n0.500000 0.500000 0.847037 Ga\n0.000000 0.500000 0.329049 Ga\n0.500000 0.000000 0.329049 Ga\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-1189370",
"created_at": "2022-09-04T14:42:26.784437Z",
"structure_string": "Ce4 Zn4 Sn4 H6\n1.0\n2.201529 -3.813161 0.000000\n2.201529 3.813161 0.000000\n0.000000 0.000000 17.990145\nCe Zn Sn H\n4 4 4 6\ndirect\n0.000000 0.000000 0.500615 Ce\n0.000000 0.000000 0.000615 Ce\n0.000000 0.000000 0.251328 Ce\n0.000000 0.000000 0.751328 Ce\n0.333333 0.666667 0.383137 Zn\n0.666667 0.333333 0.883137 Zn\n0.333333 0.666667 0.117419 Zn\n0.666667 0.333333 0.617419 Zn\n0.333333 0.666667 0.864217 Sn\n0.666667 0.333333 0.364217 Sn\n0.333333 0.666667 0.639107 Sn\n0.666667 0.333333 0.139107 Sn\n0.333333 0.666667 0.487198 H\n0.666667 0.333333 0.987198 H\n0.333333 0.666667 0.254555 H\n0.666667 0.333333 0.754555 H\n0.333333 0.666667 0.015423 H\n0.666667 0.333333 0.515423 H\n",
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"formula_full": "Ce4 Zn4 Sn4 H6",
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{
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{
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{
"id": "mp-642996",
"created_at": "2022-09-04T14:46:15.376538Z",
"structure_string": "Li8 H12 Os2\n1.0\n4.154364 -4.138220 0.000000\n4.154364 4.138220 0.000000\n0.032224 0.000000 5.863665\nLi H Os\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.841679 0.658321 0.250000 Li\n0.250000 0.841679 0.658321 Li\n0.658321 0.250000 0.841679 Li\n0.750000 0.158321 0.341679 Li\n0.341679 0.750000 0.158321 Li\n0.158321 0.341679 0.750000 Li\n0.212125 0.541989 0.450573 H\n0.450573 0.212125 0.541989 H\n0.541989 0.450573 0.212125 H\n0.950573 0.041989 0.712125 H\n0.712125 0.950573 0.041989 H\n0.041989 0.712125 0.950573 H\n0.787875 0.458011 0.549427 H\n0.549427 0.787875 0.458011 H\n0.458011 0.549427 0.787875 H\n0.049427 0.958011 0.287875 H\n0.287875 0.049427 0.958011 H\n0.958011 0.287875 0.049427 H\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"H",
"Os"
],
"chemical_system": "H-Li-Os",
"density": 3.690545538740439,
"density_atomic": 0.10912026530194112,
"volume": 201.61241304834553,
"volume_molar": 5.518810592456352,
"formula_full": "Li8 H12 Os2",
"formula_reduced": "Li4H6Os",
"formula_anonymous": "AB4C6",
"energy": -89.46532816999999,
"energy_per_atom": -4.0666058259090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.31732817,
"band_gap": 2.691,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.587000Z",
"spacegroup": 167
}
]
}