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{
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{
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{
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{
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{
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"structure_string": "K2 Na1 Ir1 F6\n1.0\n0.000000 4.277522 4.277522\n4.277522 0.000000 4.277522\n4.277522 4.277522 0.000000\nK Na Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.762275 0.237725 0.237725 F\n0.237725 0.237725 0.762275 F\n0.237725 0.762275 0.762275 F\n0.237725 0.762275 0.237725 F\n0.762275 0.237725 0.762275 F\n0.762275 0.762275 0.237725 F\n",
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"elements": [
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"Ir",
"F"
],
"chemical_system": "F-Ir-K-Na",
"density": 4.321721226929771,
"density_atomic": 0.06388416882876136,
"volume": 156.5333036859969,
"volume_molar": 9.426655884249003,
"formula_full": "K2 Na1 Ir1 F6",
"formula_reduced": "K2NaIrF6",
"formula_anonymous": "ABC2D6",
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"energy_uncorrected": -46.58896462999999,
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"updated_at": "2021-11-28T01:36:05.628000Z",
"spacegroup": 225
},
{
"id": "mp-1048225",
"created_at": "2022-09-04T14:43:18.835232Z",
"structure_string": "Bi6 Se4 Cl2 O16\n1.0\n7.505708 0.000000 0.000000\n0.000000 8.032952 0.000000\n0.000000 0.000000 10.788150\nBi Se Cl O\n6 4 2 16\ndirect\n0.250000 0.000000 0.750000 Bi\n0.250000 0.000000 0.250000 Bi\n0.750000 0.000000 0.750000 Bi\n0.500000 0.747546 0.500000 Bi\n0.000000 0.252454 0.000000 Bi\n0.750000 0.000000 0.250000 Bi\n0.500000 0.612275 0.815658 Se\n0.000000 0.387725 0.684342 Se\n0.500000 0.612275 0.184342 Se\n0.000000 0.387725 0.315658 Se\n0.000000 0.877264 0.500000 Cl\n0.500000 0.122736 0.000000 Cl\n0.000000 0.037518 0.864045 O\n0.000000 0.439984 0.841257 O\n0.500000 0.560016 0.341257 O\n0.314703 0.741094 0.829838 O\n0.185297 0.258906 0.329838 O\n0.814703 0.258906 0.329838 O\n0.500000 0.962482 0.635955 O\n0.685297 0.741094 0.829838 O\n0.685297 0.741094 0.170162 O\n0.814703 0.258906 0.670162 O\n0.000000 0.037518 0.135955 O\n0.500000 0.962482 0.364045 O\n0.185297 0.258906 0.670162 O\n0.314703 0.741094 0.170162 O\n0.500000 0.560016 0.658743 O\n0.000000 0.439984 0.158743 O\n",
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Se",
"density": 4.841894648143922,
"density_atomic": 0.04304713163953234,
"volume": 650.449842615906,
"volume_molar": 13.989644676974404,
"formula_full": "Bi6 Se4 Cl2 O16",
"formula_reduced": "Bi3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -155.20253585,
"energy_per_atom": -5.542947708928572,
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"updated_at": "2021-11-28T01:36:08.106000Z",
"spacegroup": 59
},
{
"id": "mp-1211890",
"created_at": "2022-09-04T14:43:18.837066Z",
"structure_string": "K12 Y4 Cl24\n1.0\n7.818685 0.000000 0.000000\n0.000000 12.681648 0.000000\n0.000000 4.214979 12.546254\nK Y Cl\n12 4 24\ndirect\n0.435221 0.734376 0.314775 K\n0.564779 0.265624 0.685225 K\n0.935221 0.765624 0.685225 K\n0.064779 0.234376 0.314775 K\n0.967842 0.640460 0.098735 K\n0.032158 0.359540 0.901265 K\n0.467842 0.859540 0.901265 K\n0.532158 0.140460 0.098735 K\n0.934829 0.887283 0.320151 K\n0.065171 0.112717 0.679849 K\n0.434829 0.612717 0.679849 K\n0.565171 0.387283 0.320151 K\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.498386 0.629202 0.119251 Cl\n0.501614 0.370798 0.880749 Cl\n0.998386 0.870798 0.880749 Cl\n0.001614 0.129202 0.119251 Cl\n0.291135 0.995081 0.344939 Cl\n0.708865 0.004919 0.655061 Cl\n0.791135 0.504919 0.655061 Cl\n0.208865 0.495081 0.344939 Cl\n0.784499 0.607894 0.346923 Cl\n0.215501 0.392106 0.653077 Cl\n0.284499 0.892106 0.653077 Cl\n0.715501 0.107894 0.346923 Cl\n0.642560 0.808471 0.499922 Cl\n0.357440 0.191529 0.500078 Cl\n0.142560 0.691529 0.500078 Cl\n0.857440 0.308471 0.499922 Cl\n0.181554 0.845410 0.138582 Cl\n0.818446 0.154590 0.861418 Cl\n0.681554 0.654590 0.861418 Cl\n0.318446 0.345410 0.138582 Cl\n0.716208 0.903281 0.102028 Cl\n0.283792 0.096719 0.897972 Cl\n0.216208 0.596719 0.897972 Cl\n0.783792 0.403281 0.102028 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Y",
"Cl"
],
"chemical_system": "Cl-K-Y",
"density": 2.236739468166251,
"density_atomic": 0.03215411085180511,
"volume": 1244.0088977846647,
"volume_molar": 18.728991722879258,
"formula_full": "K12 Y4 Cl24",
"formula_reduced": "K3YCl6",
"formula_anonymous": "AB3C6",
"energy": -183.10044172,
"energy_per_atom": -4.5775110429999994,
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"updated_at": "2021-11-28T01:36:06.873000Z",
"spacegroup": 14
}
]
}