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{
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{
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{
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"elements": [
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"chemical_system": "Bi-Na-O-V",
"density": 7.310878542521288,
"density_atomic": 0.061729610559927914,
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"formula_full": "Na4 V16 Bi52 O120",
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"total_magnetization": 6.7e-06,
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"updated_at": "2021-11-28T01:36:17.511000Z",
"spacegroup": 5
},
{
"id": "mp-555262",
"created_at": "2022-09-04T14:46:20.670068Z",
"structure_string": "Ba36 Fe16 S60\n1.0\n9.634319 0.000000 0.000000\n0.000000 12.719225 0.000000\n0.000000 0.000000 25.390131\nBa Fe S\n36 16 60\ndirect\n0.488901 0.320478 0.513143 Ba\n0.250000 0.555890 0.642500 Ba\n0.468828 0.869637 0.640376 Ba\n0.014824 0.801377 0.307102 Ba\n0.750000 0.461782 0.021678 Ba\n0.488901 0.179522 0.013143 Ba\n0.250000 0.538218 0.978322 Ba\n0.750000 0.038218 0.521678 Ba\n0.031172 0.630363 0.140376 Ba\n0.750000 0.475360 0.707825 Ba\n0.250000 0.944110 0.142500 Ba\n0.468828 0.630363 0.140376 Ba\n0.514824 0.198623 0.692898 Ba\n0.531172 0.369637 0.859624 Ba\n0.511099 0.820478 0.986857 Ba\n0.988901 0.820478 0.986857 Ba\n0.750000 0.024640 0.207825 Ba\n0.485176 0.801377 0.307102 Ba\n0.514824 0.301377 0.192898 Ba\n0.485176 0.698623 0.807102 Ba\n0.531172 0.130363 0.359624 Ba\n0.750000 0.055890 0.857500 Ba\n0.511099 0.679522 0.486857 Ba\n0.750000 0.444110 0.357500 Ba\n0.250000 0.961782 0.478322 Ba\n0.985176 0.301377 0.192898 Ba\n0.985176 0.198623 0.692898 Ba\n0.968828 0.130363 0.359624 Ba\n0.250000 0.975360 0.792175 Ba\n0.988901 0.679522 0.486857 Ba\n0.968828 0.369637 0.859624 Ba\n0.011099 0.320478 0.513143 Ba\n0.011099 0.179522 0.013143 Ba\n0.250000 0.524640 0.292175 Ba\n0.014824 0.698623 0.807102 Ba\n0.031172 0.869637 0.640376 Ba\n0.250000 0.080282 0.276300 Fe\n0.250000 0.368949 0.098816 Fe\n0.250000 0.322100 0.383984 Fe\n0.250000 0.516245 0.426742 Fe\n0.250000 0.177900 0.883984 Fe\n0.750000 0.822100 0.116016 Fe\n0.750000 0.631051 0.901184 Fe\n0.750000 0.677900 0.616016 Fe\n0.750000 0.868949 0.401184 Fe\n0.750000 0.580282 0.223700 Fe\n0.750000 0.483755 0.573258 Fe\n0.750000 0.016245 0.073258 Fe\n0.250000 0.983755 0.926742 Fe\n0.750000 0.919718 0.723700 Fe\n0.250000 0.419718 0.776300 Fe\n0.250000 0.131051 0.598816 Fe\n0.949519 0.917469 0.438708 S\n0.444175 0.448467 0.733041 S\n0.250000 0.722522 0.060089 S\n0.750000 0.739078 0.701901 S\n0.250000 0.993210 0.013098 S\n0.250000 0.682251 0.393937 S\n0.937353 0.926992 0.105091 S\n0.750000 0.953894 0.322921 S\n0.250000 0.260922 0.298099 S\n0.250000 0.301335 0.943576 S\n0.449519 0.082531 0.561292 S\n0.437353 0.073008 0.894909 S\n0.750000 0.222522 0.439911 S\n0.750000 0.696894 0.387298 S\n0.750000 0.182251 0.106063 S\n0.550481 0.917469 0.438708 S\n0.750000 0.277478 0.939911 S\n0.750000 0.006790 0.986902 S\n0.437353 0.426992 0.394909 S\n0.750000 0.243524 0.277463 S\n0.250000 0.303106 0.612702 S\n0.250000 0.743524 0.222537 S\n0.750000 0.026760 0.654433 S\n0.555825 0.551533 0.266959 S\n0.250000 0.973240 0.345567 S\n0.062647 0.426992 0.394909 S\n0.550481 0.582531 0.938708 S\n0.050481 0.417469 0.061292 S\n0.750000 0.801335 0.556424 S\n0.250000 0.198665 0.443576 S\n0.750000 0.803106 0.887298 S\n0.750000 0.317749 0.606063 S\n0.750000 0.698665 0.056424 S\n0.055825 0.051533 0.233041 S\n0.750000 0.473240 0.154433 S\n0.562647 0.926992 0.105091 S\n0.555825 0.948467 0.766959 S\n0.250000 0.756476 0.722537 S\n0.944175 0.551533 0.266959 S\n0.250000 0.777478 0.560089 S\n0.055825 0.448467 0.733041 S\n0.062647 0.073008 0.894909 S\n0.750000 0.493210 0.486902 S\n0.250000 0.506790 0.513098 S\n0.250000 0.046106 0.677079 S\n0.562647 0.573008 0.605091 S\n0.250000 0.239078 0.798099 S\n0.250000 0.526760 0.845567 S\n0.750000 0.256476 0.777463 S\n0.750000 0.760922 0.201901 S\n0.050481 0.082531 0.561292 S\n0.250000 0.196894 0.112702 S\n0.949519 0.582531 0.938708 S\n0.750000 0.546106 0.822921 S\n0.937353 0.573008 0.605091 S\n0.449519 0.417469 0.061292 S\n0.444175 0.051533 0.233041 S\n0.250000 0.817749 0.893937 S\n0.944175 0.948467 0.766959 S\n0.250000 0.453894 0.177079 S\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:28.805000Z",
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},
{
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{
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{
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{
"id": "mp-1192792",
"created_at": "2022-09-04T14:40:23.776884Z",
"structure_string": "Sr4 Ru4 O12\n1.0\n13.159769 0.000000 0.000000\n0.000000 13.167603 0.000000\n0.000000 0.000000 17.986770\nSr Ru O\n4 4 12\ndirect\n0.504777 0.510503 0.250000 Sr\n0.995223 0.010503 0.250000 Sr\n0.495223 0.489497 0.750000 Sr\n0.004777 0.989497 0.750000 Sr\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.957749 0.976534 0.002191 O\n0.542251 0.476534 0.497809 O\n0.042251 0.023466 0.502191 O\n0.457749 0.523466 0.997809 O\n0.042251 0.023466 0.997809 O\n0.457749 0.523466 0.502191 O\n0.957749 0.976534 0.497809 O\n0.542251 0.476534 0.002191 O\n0.558422 0.994022 0.250000 O\n0.941578 0.494022 0.250000 O\n0.441578 0.005978 0.750000 O\n0.058422 0.505978 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 0.5044028412354403,
"density_atomic": 0.006416849067071105,
"volume": 3116.7945187666323,
"volume_molar": 93.84887656004561,
"formula_full": "Sr4 Ru4 O12",
"formula_reduced": "SrRuO3",
"formula_anonymous": "ABC3",
"energy": -63.84962426999999,
"energy_per_atom": -3.1924812135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.91762427,
"band_gap": 0.0072,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.111000Z",
"spacegroup": 62
}
]
}