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{
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{
"id": "mp-1185092",
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{
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"structure_string": "Ac2 Ir1 Pd1\n1.0\n0.000000 3.757416 3.757416\n3.757416 0.000000 3.757416\n3.757416 3.757416 0.000000\nAc Ir Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-1189352",
"created_at": "2022-09-04T14:39:31.784643Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n3.491710 2.015940 4.654183\n-3.491710 2.015940 4.654183\n0.000000 -4.031879 4.654183\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.177611 0.777633 0.777633 H\n0.777633 0.777633 0.177611 H\n0.777633 0.177611 0.777633 H\n0.822389 0.222367 0.222367 H\n0.222367 0.222367 0.822389 H\n0.222367 0.822389 0.222367 H\n0.819613 0.819613 0.819613 Cl\n0.180387 0.180387 0.180387 Cl\n0.356905 0.732623 0.732623 O\n0.732623 0.732623 0.356905 O\n0.732623 0.356905 0.732623 O\n0.643095 0.267377 0.267377 O\n0.267377 0.267377 0.643095 O\n0.267377 0.643095 0.267377 O\n",
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"elements": [
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"chemical_system": "Cl-Cu-H-O-Zn",
"density": 3.62404006389751,
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"formula_full": "Zn1 Cu3 H6 Cl2 O6",
"formula_reduced": "ZnCu3H6(ClO3)2",
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"spacegroup": 166
},
{
"id": "mp-1227804",
"created_at": "2022-09-04T14:39:31.665013Z",
"structure_string": "Ca9 Y3 Co4 O24\n1.0\n6.358964 0.000000 0.000000\n0.113632 6.364969 0.000000\n0.247073 0.381012 12.647156\nCa Y Co O\n9 3 4 24\ndirect\n0.895611 0.250517 0.802517 Ca\n0.249047 0.605726 0.446917 Ca\n0.244854 0.607728 0.946610 Ca\n0.106636 0.750558 0.198053 Ca\n0.105773 0.747331 0.698599 Ca\n0.752251 0.394886 0.050989 Ca\n0.752942 0.393873 0.553646 Ca\n0.392797 0.103089 0.375342 Ca\n0.394008 0.105022 0.873956 Ca\n0.607404 0.894282 0.125807 Y\n0.604823 0.894440 0.625098 Y\n0.893393 0.252412 0.302527 Y\n0.495533 0.496566 0.248878 Co\n0.497877 0.498053 0.749316 Co\n0.003048 0.002606 0.000942 Co\n0.001542 0.001970 0.501579 Co\n0.571804 0.207266 0.215527 O\n0.570589 0.212249 0.711117 O\n0.214305 0.425967 0.281629 O\n0.221046 0.427009 0.783021 O\n0.437752 0.563573 0.110661 O\n0.437053 0.567056 0.610214 O\n0.059947 0.937217 0.362250 O\n0.063775 0.926888 0.863314 O\n0.921256 0.728876 0.035522 O\n0.920102 0.724306 0.533154 O\n0.717495 0.069452 0.464647 O\n0.717651 0.068646 0.968832 O\n0.434391 0.781568 0.281915 O\n0.433437 0.785059 0.781016 O\n0.781287 0.567574 0.216131 O\n0.777287 0.582075 0.715598 O\n0.576712 0.433151 0.383701 O\n0.572287 0.439956 0.884314 O\n0.931503 0.067726 0.146563 O\n0.932234 0.064559 0.638889 O\n0.065609 0.282901 0.464596 O\n0.071305 0.275836 0.970444 O\n0.287287 0.930372 0.038204 O\n0.286348 0.931658 0.537965 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Ca9 Y3 Co4 O24",
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{
"id": "mp-1103609",
"created_at": "2022-09-04T14:39:31.687447Z",
"structure_string": "Nb8 Ni2 P2\n1.0\n6.164349 0.000000 0.000000\n0.000000 6.164349 0.000000\n0.000000 0.000000 4.991205\nNb Ni P\n8 2 2\ndirect\n0.660428 0.164268 0.500000 Nb\n0.339572 0.835732 0.500000 Nb\n0.835732 0.660428 0.500000 Nb\n0.164268 0.339572 0.500000 Nb\n0.339572 0.164268 0.000000 Nb\n0.660428 0.835732 0.000000 Nb\n0.164268 0.660428 0.000000 Nb\n0.835732 0.339572 0.000000 Nb\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.500000 0.500000 0.250000 P\n0.500000 0.500000 0.750000 P\n",
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"elements": [
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"chemical_system": "Nb-Ni-P",
"density": 8.077478542489,
"density_atomic": 0.06327051958594734,
"volume": 189.6617900173725,
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"formula_full": "Nb8 Ni2 P2",
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"formula_anonymous": "ABC4",
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},
{
"id": "mp-1026806",
"created_at": "2022-09-04T14:39:31.696730Z",
"structure_string": "Li1 Mg14 B1\n1.0\n6.235607 -0.043625 0.000000\n-3.155583 5.465630 0.000000\n0.000000 0.000000 10.004544\nLi Mg B\n1 14 1\ndirect\n0.178769 0.339384 0.125000 Li\n0.172326 0.336162 0.625000 Mg\n0.168377 0.834188 0.625000 Mg\n0.729576 0.367444 0.125000 Mg\n0.659806 0.332020 0.625000 Mg\n0.729576 0.862131 0.125000 Mg\n0.659806 0.827785 0.625000 Mg\n0.315919 0.145731 0.342716 Mg\n0.315919 0.145731 0.907284 Mg\n0.315919 0.670189 0.342716 Mg\n0.315919 0.670189 0.907284 Mg\n0.829581 0.164791 0.379886 Mg\n0.829581 0.164791 0.870114 Mg\n0.829953 0.664977 0.369485 Mg\n0.829953 0.664977 0.880515 Mg\n0.119019 0.809509 0.125000 B\n",
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],
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"volume": 339.5928246828243,
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"formula_full": "Li1 Mg14 B1",
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{
"id": "mp-1379070",
"created_at": "2022-09-04T14:39:31.707943Z",
"structure_string": "Li3 Ti3 Fe1 P6 O24\n1.0\n8.669703 0.000000 0.000000\n-4.321667 7.552645 0.000000\n-0.037096 -4.996687 7.158400\nLi Ti Fe P O\n3 3 1 6 24\ndirect\n0.067152 0.336422 0.126412 Li\n0.277979 0.065034 0.799443 Li\n0.857466 0.800989 0.219888 Li\n0.721052 0.860741 0.854485 Ti\n0.268592 0.631486 0.632519 Ti\n0.291720 0.143879 0.143705 Ti\n0.717380 0.358563 0.364553 Fe\n0.494944 0.536646 0.248364 P\n0.793821 0.248776 0.961663 P\n0.210223 0.956102 0.538096 P\n0.784076 0.027145 0.458428 P\n0.218080 0.751423 0.021689 P\n0.497497 0.464388 0.749745 P\n0.355075 0.496355 0.716660 O\n0.577839 0.859248 0.486786 O\n0.654843 0.725254 0.086277 O\n0.214229 0.724127 0.849543 O\n0.362020 0.370565 0.200763 O\n0.329277 0.549042 0.420006 O\n0.807245 0.082150 0.924960 O\n0.972004 0.419075 0.780124 O\n0.798881 0.988844 0.620997 O\n0.195290 0.772985 0.547848 O\n0.976496 0.048539 0.270385 O\n0.435633 0.809633 0.983094 O\n0.571897 0.203842 0.012991 O\n0.020887 0.929973 0.725308 O\n0.817484 0.217899 0.424177 O\n0.204200 0.004363 0.370823 O\n0.037586 0.576787 0.198038 O\n0.186134 0.915314 0.053324 O\n0.654278 0.439962 0.584276 O\n0.620706 0.623119 0.805707 O\n0.817133 0.287041 0.121912 O\n0.329260 0.272599 0.918559 O\n0.415268 0.117656 0.518785 O\n0.640351 0.513034 0.284666 O\n",
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{
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"created_at": "2022-09-04T14:39:31.641005Z",
"structure_string": "Pu3 Ni9\n1.0\n8.368585 -2.491132 0.000000\n8.368585 2.491132 0.000000\n7.627033 0.000000 4.250567\nPu Ni\n3 9\ndirect\n0.142613 0.142613 0.142613 Pu\n0.000000 0.000000 0.000000 Pu\n0.857387 0.857387 0.857387 Pu\n0.417518 0.417518 0.918460 Ni\n0.417518 0.918460 0.417518 Ni\n0.667366 0.667366 0.667366 Ni\n0.582482 0.582482 0.081540 Ni\n0.918460 0.417518 0.417518 Ni\n0.500000 0.500000 0.500000 Ni\n0.582482 0.081540 0.582482 Ni\n0.332634 0.332634 0.332634 Ni\n0.081540 0.582482 0.582482 Ni\n",
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"formula_full": "Pu3 Ni9",
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{
"id": "mp-770367",
"created_at": "2022-09-04T14:39:31.644240Z",
"structure_string": "Li2 V4 S6 O24\n1.0\n7.628213 -4.358482 0.000000\n7.628213 4.358482 0.000000\n5.137935 0.000000 7.126543\nLi V S O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.857174 0.857174 0.857174 V\n0.642826 0.642826 0.642826 V\n0.142826 0.142826 0.142826 V\n0.357174 0.357174 0.357174 V\n0.250000 0.544025 0.955975 S\n0.455975 0.044025 0.750000 S\n0.044025 0.750000 0.455975 S\n0.955975 0.250000 0.544025 S\n0.544025 0.955975 0.250000 S\n0.750000 0.455975 0.044025 S\n0.407278 0.559437 0.771861 O\n0.228139 0.592722 0.440563 O\n0.394956 0.993017 0.191913 O\n0.506983 0.105044 0.308087 O\n0.092722 0.728139 0.940563 O\n0.271861 0.059437 0.907278 O\n0.440563 0.228139 0.592722 O\n0.691913 0.493017 0.894956 O\n0.006983 0.808087 0.605044 O\n0.808087 0.605044 0.006983 O\n0.894956 0.691913 0.493017 O\n0.059437 0.907278 0.271861 O\n0.940563 0.092722 0.728139 O\n0.191913 0.394956 0.993017 O\n0.105044 0.308087 0.506983 O\n0.308087 0.506983 0.105044 O\n0.993017 0.191913 0.394956 O\n0.559437 0.771861 0.407278 O\n0.728139 0.940563 0.092722 O\n0.907278 0.271861 0.059437 O\n0.605044 0.006983 0.808087 O\n0.493017 0.894956 0.691913 O\n0.771861 0.407278 0.559437 O\n0.592722 0.440563 0.228139 O\n",
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"formula_full": "Li2 V4 S6 O24",
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{
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"structure_string": "Ca1 Fe2 Bi1 O6\n1.0\n-2.730050 2.730050 3.825214\n2.730050 -2.730050 3.825214\n2.730050 2.730050 -3.825214\nCa Fe Bi O\n1 2 1 6\ndirect\n0.987540 0.987540 0.000000 Ca\n0.250829 0.750829 0.500000 Fe\n0.750829 0.250829 0.500000 Fe\n0.457980 0.457980 0.000000 Bi\n0.509653 0.027825 0.000000 O\n0.027825 0.509653 0.000000 O\n0.027825 0.027825 0.518172 O\n0.509653 0.509653 0.481828 O\n0.007383 0.507383 0.500000 O\n0.507383 0.007383 0.500000 O\n",
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{
"id": "mp-1182237",
"created_at": "2022-09-04T14:39:31.684602Z",
"structure_string": "Ba2 Cl2 O6\n1.0\n4.080162 0.000000 0.000000\n0.000000 4.089748 0.000000\n0.000000 0.048705 12.118611\nBa Cl O\n2 2 6\ndirect\n0.750000 0.262870 0.699045 Ba\n0.250000 0.737130 0.300955 Ba\n0.250000 0.737342 0.896334 Cl\n0.750000 0.262658 0.103666 Cl\n0.750000 0.767632 0.554297 O\n0.250000 0.227767 0.554740 O\n0.250000 0.232368 0.445703 O\n0.750000 0.772233 0.445260 O\n0.250000 0.763235 0.754810 O\n0.750000 0.236765 0.245190 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 3.6258387058788406,
"density_atomic": 0.049450786054520864,
"volume": 202.2212546626604,
"volume_molar": 12.178048602423475,
"formula_full": "Ba2 Cl2 O6",
"formula_reduced": "BaClO3",
"formula_anonymous": "ABC3",
"energy": -49.34675693,
"energy_per_atom": -4.934675693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.38075693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.566000Z",
"spacegroup": 11
},
{
"id": "mp-1211529",
"created_at": "2022-09-04T14:39:31.648793Z",
"structure_string": "La10 Sb2 Pb6\n1.0\n4.961641 -8.593814 0.000000\n4.961641 8.593814 0.000000\n0.000000 0.000000 7.196401\nLa Sb Pb\n10 2 6\ndirect\n0.260515 0.000000 0.250000 La\n0.739485 0.000000 0.750000 La\n0.000000 0.260515 0.250000 La\n0.000000 0.739485 0.750000 La\n0.739485 0.739485 0.250000 La\n0.260515 0.260515 0.750000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 La\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.609631 0.000000 0.250000 Pb\n0.390369 0.000000 0.750000 Pb\n0.000000 0.609631 0.250000 Pb\n0.000000 0.390369 0.750000 Pb\n0.390369 0.390369 0.250000 Pb\n0.609631 0.609631 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pb"
],
"chemical_system": "La-Pb-Sb",
"density": 7.781213251593306,
"density_atomic": 0.02933025688749488,
"volume": 613.7007278539862,
"volume_molar": 20.532178709173095,
"formula_full": "La10 Sb2 Pb6",
"formula_reduced": "La5SbPb3",
"formula_anonymous": "AB3C5",
"energy": -93.06948628,
"energy_per_atom": -5.170527015555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.06948628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.538000Z",
"spacegroup": 193
}
]
}