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{
"id": "mp-1113464",
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{
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{
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"structure_string": "Cs16 Zn8 O16\n1.0\n6.727137 0.000000 0.000000\n0.000000 10.030862 0.000000\n0.000000 7.597370 14.786249\nCs Zn O\n16 8 16\ndirect\n0.174941 0.146545 0.523545 Cs\n0.137677 0.925491 0.838648 Cs\n0.077027 0.571548 0.379072 Cs\n0.577027 0.428452 0.120928 Cs\n0.362323 0.925491 0.338648 Cs\n0.825059 0.853455 0.476455 Cs\n0.325059 0.146545 0.023545 Cs\n0.637677 0.074509 0.661352 Cs\n0.910449 0.676328 0.741775 Cs\n0.922973 0.428452 0.620928 Cs\n0.410449 0.323672 0.758225 Cs\n0.862323 0.074509 0.161352 Cs\n0.422973 0.571548 0.879072 Cs\n0.674941 0.853455 0.976455 Cs\n0.089551 0.323672 0.258225 Cs\n0.589551 0.676328 0.241775 Cs\n0.134679 0.754966 0.127685 Zn\n0.865321 0.245034 0.872315 Zn\n0.444557 0.585424 0.540150 Zn\n0.634679 0.245034 0.372315 Zn\n0.944557 0.414576 0.959850 Zn\n0.555443 0.414576 0.459850 Zn\n0.055443 0.585424 0.040150 Zn\n0.365321 0.754966 0.627685 Zn\n0.694379 0.141193 0.306211 O\n0.880430 0.630119 0.931148 O\n0.722306 0.270788 0.968547 O\n0.913554 0.618749 0.139869 O\n0.277694 0.729212 0.031453 O\n0.194379 0.858807 0.193789 O\n0.805621 0.141193 0.806211 O\n0.222306 0.729212 0.531453 O\n0.305621 0.858807 0.693789 O\n0.619570 0.630119 0.431148 O\n0.380430 0.369881 0.568852 O\n0.586446 0.618749 0.639869 O\n0.777694 0.270788 0.468547 O\n0.119570 0.369881 0.068852 O\n0.086446 0.381251 0.860131 O\n0.413554 0.381251 0.360131 O\n",
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{
"id": "mp-606377",
"created_at": "2022-09-04T14:42:58.720202Z",
"structure_string": "Ce4 Zn8 Ru2\n1.0\n7.193594 0.000000 0.000000\n0.000000 7.193594 0.000000\n0.000000 0.000000 5.194491\nCe Zn Ru\n4 8 2\ndirect\n0.000000 0.500000 0.776090 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.223910 Ce\n0.500000 0.500000 0.000000 Ce\n0.185085 0.685085 0.289960 Zn\n0.814915 0.685085 0.289960 Zn\n0.814915 0.314915 0.289960 Zn\n0.314915 0.185085 0.710040 Zn\n0.185085 0.314915 0.289960 Zn\n0.685085 0.185085 0.710040 Zn\n0.685085 0.814915 0.710040 Zn\n0.314915 0.814915 0.710040 Zn\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
"id": "mp-1112072",
"created_at": "2022-09-04T14:41:02.610184Z",
"structure_string": "K2 Er1 Au1 Cl6\n1.0\n0.000000 5.346726 5.346726\n5.346726 0.000000 5.346726\n5.346726 5.346726 0.000000\nK Er Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Au\n0.756185 0.243815 0.243815 Cl\n0.243815 0.243815 0.756185 Cl\n0.243815 0.756185 0.756185 Cl\n0.243815 0.756185 0.243815 Cl\n0.756185 0.243815 0.756185 Cl\n0.756185 0.756185 0.243815 Cl\n",
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{
"id": "mp-984714",
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"structure_string": "Ag4 As4 S4\n1.0\n3.968971 0.000000 0.000000\n0.000000 6.083206 0.000000\n0.000000 0.000000 12.120339\nAg As S\n4 4 4\ndirect\n0.250000 0.934093 0.831543 Ag\n0.250000 0.565907 0.331543 Ag\n0.750000 0.434093 0.668457 Ag\n0.750000 0.065907 0.168457 Ag\n0.250000 0.864648 0.488832 As\n0.250000 0.635352 0.988832 As\n0.750000 0.364648 0.011168 As\n0.750000 0.135352 0.511168 As\n0.250000 0.797348 0.155830 S\n0.250000 0.702652 0.655830 S\n0.750000 0.297348 0.344170 S\n0.750000 0.202652 0.844170 S\n",
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{
"id": "mp-1212622",
"created_at": "2022-09-04T14:39:24.601198Z",
"structure_string": "Ge38 Sb8 I8\n1.0\n11.103279 0.000000 0.000000\n0.000000 11.103279 0.000000\n0.000000 0.000000 11.103279\nGe Sb I\n38 8 8\ndirect\n0.323354 0.323354 0.323354 Ge\n0.676646 0.676646 0.323354 Ge\n0.676646 0.323354 0.676646 Ge\n0.823354 0.823354 0.823354 Ge\n0.323354 0.676646 0.676646 Ge\n0.176646 0.176646 0.823354 Ge\n0.823354 0.176646 0.176646 Ge\n0.176646 0.823354 0.176646 Ge\n0.990158 0.114705 0.315096 Ge\n0.009842 0.885295 0.315096 Ge\n0.009842 0.114705 0.684904 Ge\n0.315096 0.990158 0.114705 Ge\n0.614705 0.490158 0.815096 Ge\n0.990158 0.885295 0.684904 Ge\n0.315096 0.009842 0.885295 Ge\n0.385295 0.509842 0.815096 Ge\n0.684904 0.009842 0.114705 Ge\n0.614705 0.509842 0.184904 Ge\n0.684904 0.990158 0.885295 Ge\n0.385295 0.490158 0.184904 Ge\n0.114705 0.315096 0.990158 Ge\n0.490158 0.815096 0.614705 Ge\n0.114705 0.684904 0.009842 Ge\n0.509842 0.184904 0.614705 Ge\n0.885295 0.684904 0.990158 Ge\n0.490158 0.184904 0.385295 Ge\n0.885295 0.315096 0.009842 Ge\n0.509842 0.815096 0.385295 Ge\n0.815096 0.614705 0.490158 Ge\n0.815096 0.385295 0.509842 Ge\n0.184904 0.385295 0.490158 Ge\n0.184904 0.614705 0.509842 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184631 0.184631 0.184631 Sb\n0.815369 0.815369 0.184631 Sb\n0.815369 0.184631 0.815369 Sb\n0.684631 0.684631 0.684631 Sb\n0.184631 0.815369 0.815369 Sb\n0.315369 0.315369 0.684631 Sb\n0.684631 0.315369 0.315369 Sb\n0.315369 0.684631 0.315369 Sb\n0.250000 0.000000 0.500000 I\n0.750000 0.000000 0.500000 I\n0.500000 0.250000 0.000000 I\n0.500000 0.750000 0.000000 I\n0.000000 0.500000 0.250000 I\n0.000000 0.500000 0.750000 I\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n",
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{
"id": "mp-570255",
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"structure_string": "Pr1 Al2 Ga2\n1.0\n-2.127301 2.127301 5.596188\n2.127301 -2.127301 5.596188\n2.127301 2.127301 -5.596188\nPr Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.612618 0.612618 0.000000 Ga\n0.387382 0.387382 0.000000 Ga\n",
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{
"id": "mp-1212591",
"created_at": "2022-09-04T14:48:02.927877Z",
"structure_string": "Rb8 Ni12 Se8\n1.0\n10.865114 0.000000 0.000000\n5.432557 5.623184 0.000000\n5.432557 0.000000 15.947178\nRb Ni Se\n8 12 8\ndirect\n0.600369 0.131248 0.113777 Rb\n0.285854 0.868752 0.113777 Rb\n0.268382 0.131248 0.886223 Rb\n0.149631 0.368752 0.386223 Rb\n0.845394 0.868752 0.886223 Rb\n0.464146 0.631248 0.386223 Rb\n0.481618 0.368752 0.613777 Rb\n0.904606 0.631248 0.613777 Rb\n0.614155 0.327895 0.759629 Ni\n0.626216 0.672105 0.759629 Ni\n0.057949 0.327895 0.240371 Ni\n0.135845 0.172105 0.740371 Ni\n0.701680 0.672105 0.240371 Ni\n0.123784 0.827895 0.740371 Ni\n0.692051 0.172105 0.259629 Ni\n0.048320 0.827895 0.259629 Ni\n0.875000 0.250000 0.250000 Ni\n0.875000 0.750000 0.250000 Ni\n0.875000 0.250000 0.750000 Ni\n0.375000 0.750000 0.750000 Ni\n0.658928 0.481590 0.179838 Se\n0.161234 0.518410 0.179838 Se\n0.859482 0.481590 0.820162 Se\n0.091072 0.018410 0.320162 Se\n0.320356 0.518410 0.820162 Se\n0.588766 0.981590 0.320162 Se\n0.890518 0.018410 0.679838 Se\n0.429644 0.981590 0.679838 Se\n",
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{
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"structure_string": "Li4 Ca8 Si12\n1.0\n4.367545 0.000000 0.000000\n0.000000 10.529984 0.000000\n0.000000 0.000000 11.233796\nLi Ca Si\n4 8 12\ndirect\n0.500000 0.861508 0.281715 Li\n0.500000 0.138492 0.718285 Li\n0.000000 0.361508 0.218285 Li\n0.000000 0.638492 0.781715 Li\n0.500000 0.550839 0.349344 Ca\n0.500000 0.449161 0.650656 Ca\n0.000000 0.050839 0.150656 Ca\n0.000000 0.949161 0.849344 Ca\n0.500000 0.821744 0.574377 Ca\n0.500000 0.178256 0.425623 Ca\n0.000000 0.321744 0.925623 Ca\n0.000000 0.678256 0.074377 Ca\n0.500000 0.891495 0.040305 Si\n0.500000 0.108505 0.959695 Si\n0.000000 0.391495 0.459695 Si\n0.000000 0.608505 0.540305 Si\n0.000000 0.965453 0.400954 Si\n0.000000 0.034547 0.599046 Si\n0.500000 0.465453 0.099046 Si\n0.500000 0.534547 0.900954 Si\n0.000000 0.255402 0.633274 Si\n0.000000 0.744598 0.366726 Si\n0.500000 0.755402 0.866726 Si\n0.500000 0.244598 0.133274 Si\n",
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{
"id": "mp-1210048",
"created_at": "2022-09-04T14:47:23.981872Z",
"structure_string": "Pr2 Cu18 Sn8\n1.0\n-4.558241 4.558241 5.918013\n4.558241 -4.558241 5.918013\n4.558241 4.558241 -5.918013\nPr Cu Sn\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Pr\n0.250000 0.250000 0.000000 Pr\n0.343373 0.843373 0.896869 Cu\n0.656627 0.156627 0.103131 Cu\n0.946504 0.446504 0.103131 Cu\n0.843373 0.946504 0.500000 Cu\n0.553496 0.656627 0.500000 Cu\n0.053496 0.553496 0.896869 Cu\n0.156627 0.053496 0.500000 Cu\n0.446504 0.343373 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.782408 0.282408 0.706720 Cu\n0.217592 0.717592 0.293280 Cu\n0.575688 0.075688 0.293280 Cu\n0.282408 0.575688 0.500000 Cu\n0.924312 0.217592 0.500000 Cu\n0.424312 0.924312 0.706720 Cu\n0.717592 0.424312 0.500000 Cu\n0.075688 0.782408 0.500000 Cu\n0.718611 0.542915 0.261526 Sn\n0.281389 0.457085 0.738474 Sn\n0.542915 0.281389 0.824305 Sn\n0.218611 0.957085 0.175695 Sn\n0.457085 0.718611 0.175695 Sn\n0.781389 0.042915 0.824305 Sn\n0.042915 0.218611 0.261526 Sn\n0.957085 0.781389 0.738474 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Cu",
"Sn"
],
"chemical_system": "Cu-Pr-Sn",
"density": 8.019390354317094,
"density_atomic": 0.05692821398727695,
"volume": 491.84750475849813,
"volume_molar": 10.578481807537305,
"formula_full": "Pr2 Cu18 Sn8",
"formula_reduced": "PrCu9Sn4",
"formula_anonymous": "AB4C9",
"energy": -115.37624506,
"energy_per_atom": -4.120580180714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.37624506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.729000Z",
"spacegroup": 140
},
{
"id": "mp-989536",
"created_at": "2022-09-04T14:39:26.853418Z",
"structure_string": "Cs2 Li1 N1 F6\n1.0\n0.000000 4.272975 4.272975\n4.272975 0.000000 4.272975\n4.272975 4.272975 0.000000\nCs Li N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 N\n0.279756 0.720244 0.720244 F\n0.279756 0.720244 0.279756 F\n0.720244 0.279756 0.720244 F\n0.720244 0.720244 0.279756 F\n0.279756 0.279756 0.720244 F\n0.720244 0.279756 0.279756 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"N",
"F"
],
"chemical_system": "Cs-F-Li-N",
"density": 4.264818156043362,
"density_atomic": 0.06408832906966909,
"volume": 156.03465007067368,
"volume_molar": 9.396626261629407,
"formula_full": "Cs2 Li1 N1 F6",
"formula_reduced": "Cs2LiNF6",
"formula_anonymous": "ABC2D6",
"energy": -41.20557373,
"energy_per_atom": -4.120557373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.43357373,
"band_gap": 2.467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.322000Z",
"spacegroup": 225
}
]
}