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{
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{
"id": "mp-1111110",
"created_at": "2022-09-04T14:45:16.514830Z",
"structure_string": "K2 Li1 Sc1 F6\n1.0\n0.000000 4.144804 4.144804\n4.144804 0.000000 4.144804\n4.144804 4.144804 0.000000\nK Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.245587 0.245587 0.754413 F\n0.245587 0.754413 0.754413 F\n0.754413 0.754413 0.245587 F\n0.245587 0.754413 0.245587 F\n0.754413 0.245587 0.754413 F\n0.754413 0.245587 0.245587 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Sc",
"F"
],
"chemical_system": "F-K-Li-Sc",
"density": 2.846074708667632,
"density_atomic": 0.07021954468994353,
"volume": 142.41049331999082,
"volume_molar": 8.576160364740245,
"formula_full": "K2 Li1 Sc1 F6",
"formula_reduced": "K2LiScF6",
"formula_anonymous": "ABC2D6",
"energy": -57.96347949999999,
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"updated_at": "2021-11-28T01:36:53.276000Z",
"spacegroup": 225
},
{
"id": "mp-635425",
"created_at": "2022-09-04T14:43:13.952507Z",
"structure_string": "Al2 F6\n1.0\n3.459237 0.000000 0.000000\n1.722733 4.504070 0.000000\n1.715186 1.024638 5.071234\nAl F\n2 6\ndirect\n0.285781 0.493672 0.504957 Al\n0.300011 0.871151 0.994358 Al\n0.197427 0.282702 0.833431 F\n0.468646 0.774983 0.688274 F\n0.780878 0.902289 0.004491 F\n0.847437 0.370427 0.483891 F\n0.107820 0.884364 0.346772 F\n0.457728 0.463275 0.156690 F\n",
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"elements": [
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],
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"density": 3.5297101780516202,
"density_atomic": 0.10124903379660648,
"volume": 79.013099681235,
"volume_molar": 5.947850102053854,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
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"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.783000Z",
"spacegroup": 1
},
{
"id": "mp-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
"structure_string": "Si96 H96 O144\n1.0\n-14.976877 0.000000 0.000000\n0.000000 0.000000 -15.805424\n0.000000 -21.235838 0.000000\nSi H O\n96 96 144\ndirect\n0.398977 0.663990 0.519767 Si\n0.898977 0.336010 0.980233 Si\n0.601023 0.836010 0.019767 Si\n0.101023 0.163990 0.480233 Si\n0.601023 0.336010 0.480233 Si\n0.101023 0.663990 0.019767 Si\n0.398977 0.163990 0.980233 Si\n0.898977 0.836010 0.519767 Si\n0.356911 0.715742 0.768560 Si\n0.856911 0.284258 0.731440 Si\n0.643089 0.784258 0.268560 Si\n0.143089 0.215742 0.231440 Si\n0.643089 0.284258 0.231440 Si\n0.143089 0.715742 0.268560 Si\n0.356911 0.215742 0.731440 Si\n0.856911 0.784258 0.768560 Si\n0.400427 0.523084 0.743005 Si\n0.900427 0.476916 0.756995 Si\n0.599573 0.976916 0.243005 Si\n0.099573 0.023084 0.256995 Si\n0.599573 0.476916 0.256995 Si\n0.099573 0.523084 0.243005 Si\n0.400427 0.023084 0.756995 Si\n0.900427 0.976916 0.743005 Si\n0.452166 0.498172 0.598000 Si\n0.952166 0.501828 0.902000 Si\n0.547834 0.001828 0.098000 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"elements": [
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],
"chemical_system": "H-O-Si",
"density": 1.6836701639352405,
"density_atomic": 0.06684092630427883,
"volume": 5026.860317142117,
"volume_molar": 9.009660836514307,
"formula_full": "Si96 H96 O144",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -2274.0172393000003,
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"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 61
},
{
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"structure_string": "K1 Al1 F4\n1.0\n3.676853 0.000000 0.000000\n0.000000 3.676853 0.000000\n0.000000 0.000000 6.283441\nK Al F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.785032 F\n0.500000 0.500000 0.214968 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Al",
"F"
],
"chemical_system": "Al-F-K",
"density": 2.7772306688069914,
"density_atomic": 0.07063194643974588,
"volume": 84.94739706937611,
"volume_molar": 8.526086372456573,
"formula_full": "K1 Al1 F4",
"formula_reduced": "KAlF4",
"formula_anonymous": "ABC4",
"energy": -34.31761521,
"energy_per_atom": -5.719602535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.46961521,
"band_gap": 6.7929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 123
},
{
"id": "mp-1211691",
"created_at": "2022-09-04T14:40:27.033406Z",
"structure_string": "K8 Tb4 F20\n1.0\n6.696101 0.000000 0.000000\n0.000000 7.329765 0.000000\n0.000000 0.000000 11.024859\nK Tb F\n8 4 20\ndirect\n0.528228 0.497446 0.827742 K\n0.471772 0.502554 0.172258 K\n0.028228 0.502554 0.672258 K\n0.471772 0.997446 0.172258 K\n0.971772 0.497446 0.327742 K\n0.528228 0.002554 0.827742 K\n0.971772 0.002554 0.327742 K\n0.028228 0.997446 0.672258 K\n0.564864 0.750000 0.501510 Tb\n0.435136 0.250000 0.498490 Tb\n0.064864 0.250000 0.998490 Tb\n0.935136 0.750000 0.001510 Tb\n0.834660 0.750000 0.808405 F\n0.165340 0.250000 0.191595 F\n0.334660 0.250000 0.691595 F\n0.665340 0.750000 0.308404 F\n0.366696 0.750000 0.662366 F\n0.633304 0.250000 0.337634 F\n0.866696 0.250000 0.837634 F\n0.133304 0.750000 0.162366 F\n0.894716 0.750000 0.512687 F\n0.105284 0.250000 0.487313 F\n0.394716 0.250000 0.987313 F\n0.605284 0.750000 0.012687 F\n0.643943 0.033480 0.578974 F\n0.356057 0.966520 0.421026 F\n0.143943 0.966520 0.921026 F\n0.356057 0.533480 0.421026 F\n0.856057 0.033480 0.078974 F\n0.643943 0.466520 0.578974 F\n0.856057 0.466520 0.078974 F\n0.143943 0.533480 0.921026 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Tb",
"F"
],
"chemical_system": "F-K-Tb",
"density": 4.076722376961061,
"density_atomic": 0.059137762371572054,
"volume": 541.1094149781803,
"volume_molar": 10.183240823624544,
"formula_full": "K8 Tb4 F20",
"formula_reduced": "K2TbF5",
"formula_anonymous": "AB2C5",
"energy": -186.24279169,
"energy_per_atom": -5.8200872403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.00279169,
"band_gap": 6.793,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.944000Z",
"spacegroup": 62
}
]
}