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{
"id": "mp-1212465",
"created_at": "2022-09-04T14:47:09.407682Z",
"structure_string": "K2 Ce2 Ag2 Te8\n1.0\n4.468011 0.000000 0.000000\n0.000000 4.472137 0.000000\n0.000000 0.000000 21.376489\nK Ce Ag Te\n2 2 2 8\ndirect\n0.523188 0.500000 0.649115 K\n0.023188 0.000000 0.350885 K\n0.505991 0.500000 0.097565 Ce\n0.005991 0.000000 0.902435 Ce\n0.525485 0.000000 0.499755 Ag\n0.025485 0.500000 0.500245 Ag\n0.505194 0.500000 0.945147 Te\n0.524797 0.500000 0.416286 Te\n0.507602 0.000000 0.791992 Te\n0.005194 0.000000 0.054853 Te\n0.508387 0.000000 0.208463 Te\n0.024797 0.000000 0.583714 Te\n0.007602 0.500000 0.208008 Te\n0.008387 0.500000 0.791537 Te\n",
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{
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{
"id": "mp-7794",
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"structure_string": "K1 Sn1 S2\n1.0\n7.642293 -2.001965 0.000000\n7.642293 2.001965 0.000000\n7.117861 0.000000 3.427618\nK Sn S\n1 1 2\ndirect\n0.834527 0.834527 0.834527 K\n0.001993 0.001993 0.001993 Sn\n0.601274 0.601274 0.601274 S\n0.402205 0.402205 0.402205 S\n",
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"formula_full": "K1 Sn1 S2",
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},
{
"id": "mp-1213084",
"created_at": "2022-09-04T14:41:27.602603Z",
"structure_string": "Cs4 Sr4 Cl12\n1.0\n7.884449 0.000000 0.000000\n0.000000 8.197829 0.000000\n0.000000 0.000000 11.338686\nCs Sr Cl\n4 4 12\ndirect\n0.018019 0.441080 0.250000 Cs\n0.981981 0.558920 0.750000 Cs\n0.518019 0.058920 0.750000 Cs\n0.481981 0.941080 0.250000 Cs\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.294611 0.209035 0.041172 Cl\n0.705389 0.790965 0.958828 Cl\n0.794611 0.290965 0.958828 Cl\n0.705389 0.790965 0.541172 Cl\n0.205389 0.709035 0.041172 Cl\n0.294611 0.209035 0.458828 Cl\n0.205389 0.709035 0.458828 Cl\n0.794611 0.290965 0.541172 Cl\n0.580131 0.521455 0.250000 Cl\n0.419869 0.478545 0.750000 Cl\n0.080131 0.978545 0.750000 Cl\n0.919869 0.021455 0.250000 Cl\n",
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"formula_full": "Cs4 Sr4 Cl12",
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{
"id": "mp-1220707",
"created_at": "2022-09-04T14:39:49.886868Z",
"structure_string": "Na2 Zn4 Cd2 F14\n1.0\n-3.680310 3.734696 5.261147\n3.680310 -3.734696 5.261147\n3.680310 3.734696 -5.261147\nNa Zn Cd F\n2 4 2 14\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.332550 0.591980 0.170109 F\n0.921871 0.162441 0.329891 F\n0.327772 0.577772 0.750000 F\n0.913196 0.163196 0.750000 F\n0.332550 0.162441 0.740570 F\n0.921871 0.591980 0.759430 F\n0.667450 0.408020 0.829891 F\n0.078129 0.837559 0.670109 F\n0.672228 0.422228 0.250000 F\n0.086804 0.836804 0.250000 F\n0.667450 0.837559 0.259430 F\n0.078129 0.408020 0.240570 F\n0.633392 0.883392 0.750000 F\n0.366608 0.116608 0.250000 F\n",
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"density_atomic": 0.07605759609370162,
"volume": 289.2544746338865,
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"formula_full": "Na2 Zn4 Cd2 F14",
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"updated_at": "2021-11-28T01:34:33.655000Z",
"spacegroup": 74
},
{
"id": "mp-556916",
"created_at": "2022-09-04T14:48:01.917438Z",
"structure_string": "Ga2 Ag2 S4\n1.0\n4.088293 4.084225 0.000000\n-4.088293 4.084225 0.000000\n0.000000 3.999217 5.291502\nGa Ag S\n2 2 4\ndirect\n0.367784 0.612713 0.992307 Ga\n0.612713 0.367784 0.492307 Ga\n0.899611 0.105981 0.994748 Ag\n0.105981 0.899611 0.494748 Ag\n0.277884 0.506636 0.730352 S\n0.995260 0.690131 0.257594 S\n0.506636 0.277884 0.230352 S\n0.690131 0.995260 0.757594 S\n",
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"formula_full": "Ga2 Ag2 S4",
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"spacegroup": 9
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{
"id": "mp-1002252",
"created_at": "2022-09-04T14:39:45.882895Z",
"structure_string": "Ca40 H15 N20\n1.0\n7.181309 0.000000 0.000000\n-3.585366 6.224239 0.000000\n-0.021231 -4.131284 29.346225\nCa H N\n40 15 20\ndirect\n0.259133 0.577237 0.053116 Ca\n0.265084 0.308861 0.142458 Ca\n0.715602 0.582159 0.051974 Ca\n0.259421 0.129459 0.052767 Ca\n0.261574 0.981317 0.252325 Ca\n0.735353 0.270539 0.147249 Ca\n0.741049 0.091156 0.057553 Ca\n0.288195 0.822830 0.146896 Ca\n0.263716 0.708873 0.342464 Ca\n0.712319 0.978042 0.252763 Ca\n0.737347 0.817695 0.148036 Ca\n0.263641 0.529469 0.252763 Ca\n0.261601 0.381403 0.452326 Ca\n0.736264 0.670525 0.347256 Ca\n0.736309 0.491137 0.257550 Ca\n0.287685 0.221964 0.347258 Ca\n0.712304 0.378025 0.452749 Ca\n0.263724 0.108879 0.542458 Ca\n0.738385 0.218588 0.347683 Ca\n0.263721 0.929458 0.452753 Ca\n0.261615 0.781412 0.652317 Ca\n0.736279 0.070542 0.547247 Ca\n0.287696 0.621975 0.547251 Ca\n0.736276 0.891121 0.457542 Ca\n0.263691 0.508863 0.742450 Ca\n0.712315 0.778036 0.652742 Ca\n0.738399 0.618597 0.547674 Ca\n0.263736 0.329475 0.652744 Ca\n0.262653 0.182305 0.851964 Ca\n0.736359 0.470531 0.747237 Ca\n0.736284 0.291127 0.657536 Ca\n0.287681 0.021958 0.747237 Ca\n0.258951 0.908844 0.942447 Ca\n0.711805 0.177170 0.853104 Ca\n0.738426 0.018683 0.747675 Ca\n0.264647 0.729461 0.852751 Ca\n0.740579 0.870541 0.947233 Ca\n0.734916 0.691139 0.857542 Ca\n0.284398 0.417841 0.948026 Ca\n0.740867 0.422763 0.946884 Ca\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.999915 0.900019 0.200000 H\n0.000009 0.300009 0.399996 H\n0.500002 0.400046 0.200001 H\n0.999155 0.700013 0.099994 H\n0.000017 0.100017 0.299991 H\n0.999991 0.699991 0.600004 H\n0.500001 0.800002 0.399996 H\n0.000845 0.299987 0.900006 H\n0.000085 0.099981 0.800000 H\n0.999983 0.899983 0.700009 H\n0.499999 0.199998 0.600004 H\n0.000000 0.500000 0.500000 H\n0.499998 0.599954 0.799999 H\n0.500000 0.500000 0.000000 N\n0.999726 0.199624 0.100143 N\n0.500399 0.200389 0.099842 N\n0.500019 0.100022 0.299988 N\n0.500158 0.900014 0.199993 N\n0.000028 0.600012 0.299990 N\n0.500008 0.600006 0.299991 N\n0.500325 0.700021 0.099990 N\n0.500000 0.500000 0.500000 N\n0.500013 0.300008 0.399993 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.499981 0.899978 0.700012 N\n0.999972 0.399988 0.700010 N\n0.499987 0.699992 0.600007 N\n0.499992 0.399994 0.700009 N\n0.499842 0.099986 0.800007 N\n0.000274 0.800376 0.899857 N\n0.499601 0.799611 0.900158 N\n0.499675 0.299979 0.900010 N\n",
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{
"id": "mp-638590",
"created_at": "2022-09-04T14:42:14.192974Z",
"structure_string": "Mn1 Tl2 Ge1 Te4\n1.0\n-4.308705 4.308705 3.491093\n4.308705 -4.308705 3.491093\n4.308705 4.308705 -3.491093\nMn Tl Ge Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Ge\n0.933149 0.933149 0.339899 Te\n0.593251 0.593251 0.660101 Te\n0.066851 0.406749 0.000000 Te\n0.406749 0.066851 0.000000 Te\n",
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"formula_full": "Mn1 Tl2 Ge1 Te4",
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{
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{
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"created_at": "2022-09-04T14:39:59.257912Z",
"structure_string": "Ag8 O8\n1.0\n-3.476732 3.476732 4.700398\n3.476732 -3.476732 4.700398\n3.476732 3.476732 -4.700398\nAg O\n8 8\ndirect\n0.375000 0.625000 0.750000 Ag\n0.375000 0.125000 0.750000 Ag\n0.375000 0.625000 0.250000 Ag\n0.875000 0.625000 0.250000 Ag\n0.875000 0.125000 0.750000 Ag\n0.875000 0.625000 0.750000 Ag\n0.875000 0.125000 0.250000 Ag\n0.375000 0.125000 0.250000 Ag\n0.670223 0.998399 0.841705 O\n0.748399 0.406694 0.828176 O\n0.578518 0.920223 0.171824 O\n0.156694 0.828518 0.158295 O\n0.079777 0.251601 0.658295 O\n0.001601 0.843306 0.671824 O\n0.171482 0.329777 0.328176 O\n0.593306 0.421482 0.341705 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 7.240353217422181,
"density_atomic": 0.0704016647493022,
"volume": 227.26735308000775,
"volume_molar": 8.553974940002663,
"formula_full": "Ag8 O8",
"formula_reduced": "AgO",
"formula_anonymous": "AB",
"energy": -68.65345115,
"energy_per_atom": -4.290840696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.15745115,
"band_gap": 0.1826000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.655000Z",
"spacegroup": 88
},
{
"id": "mp-31217",
"created_at": "2022-09-04T14:48:17.715695Z",
"structure_string": "Cu8 O1\n1.0\n3.087784 -3.159590 0.000000\n3.087784 3.159590 0.000000\n0.000000 0.000000 5.436576\nCu O\n8 1\ndirect\n0.787910 0.787910 0.500000 Cu\n0.212090 0.212090 0.500000 Cu\n0.811801 0.811801 0.000000 Cu\n0.188199 0.188199 0.000000 Cu\n0.275838 0.724162 0.272837 Cu\n0.275838 0.724162 0.727163 Cu\n0.724162 0.275838 0.727163 Cu\n0.724162 0.275838 0.272837 Cu\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 8.208270855630762,
"density_atomic": 0.08484170880056016,
"volume": 106.07990017217307,
"volume_molar": 7.098089896039717,
"formula_full": "Cu8 O1",
"formula_reduced": "Cu8O",
"formula_anonymous": "AB8",
"energy": -38.61683142,
"energy_per_atom": -4.2907590466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.92983142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.490000Z",
"spacegroup": 65
}
]
}