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{
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"structure_string": "B16 P64 H48 O96\n1.0\n9.078574 0.000000 0.000000\n0.000000 16.343838 0.000000\n0.000000 0.000000 24.551940\nB P H O\n16 64 48 96\ndirect\n0.273727 0.224959 0.296676 B\n0.773727 0.275041 0.703324 B\n0.726273 0.724959 0.203324 B\n0.226273 0.775041 0.796676 B\n0.726273 0.775041 0.703324 B\n0.226273 0.724959 0.296676 B\n0.273727 0.275041 0.796676 B\n0.773727 0.224959 0.203324 B\n0.711399 0.924662 0.469471 B\n0.211399 0.575338 0.530529 B\n0.288601 0.424662 0.030529 B\n0.788601 0.075338 0.969471 B\n0.288601 0.075338 0.530529 B\n0.788601 0.424662 0.469471 B\n0.711399 0.575338 0.969471 B\n0.211399 0.924662 0.030529 B\n0.800260 0.011369 0.432347 P\n0.300260 0.488631 0.567653 P\n0.199740 0.511369 0.067653 P\n0.699740 0.988631 0.932347 P\n0.199740 0.988631 0.567653 P\n0.699740 0.511369 0.432347 P\n0.800260 0.488631 0.932347 P\n0.300260 0.011369 0.067653 P\n0.159661 0.133454 0.313614 P\n0.659661 0.366546 0.686386 P\n0.840339 0.633454 0.186386 P\n0.340339 0.866546 0.813614 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"nsites": 224,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P",
"density": 1.7045867323454913,
"density_atomic": 0.06148802128096543,
"volume": 3642.9859887090347,
"volume_molar": 9.794006433354275,
"formula_full": "B16 P64 H48 O96",
"formula_reduced": "BP4(HO2)3",
"formula_anonymous": "AB3C4D6",
"energy": -1423.06744884,
"energy_per_atom": -6.352979682321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.52344884,
"band_gap": 4.364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.671000Z",
"spacegroup": 61
},
{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 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{
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"elements": [
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},
{
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"elements": [
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"density_atomic": 0.11196061793558174,
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"volume_molar": 5.378802717456358,
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"total_magnetization": 8.0000002,
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"updated_at": "2021-11-28T01:34:59.859000Z",
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},
{
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},
{
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"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "Ba-O-S-Si",
"density": 2.563780155006996,
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"volume": 3594.8955473816386,
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"formula_full": "Ba8 Si8 S48 O168",
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"updated_at": "2021-11-28T01:34:49.121000Z",
"spacegroup": 61
},
{
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Si\n0.416754 0.231591 0.481510 Si\n0.583246 0.731591 0.018490 Si\n0.083246 0.768409 0.981510 Si\n0.916754 0.268409 0.518490 Si\n0.481510 0.416754 0.231591 Si\n0.018490 0.583246 0.731591 Si\n0.981510 0.083246 0.768409 Si\n0.518490 0.916754 0.268409 Si\n0.231591 0.481510 0.416754 Si\n0.731591 0.018490 0.583246 Si\n0.768409 0.981510 0.083246 Si\n0.268409 0.518490 0.916754 Si\n0.084245 0.604215 0.526640 Si\n0.915755 0.104215 0.973360 Si\n0.415755 0.395785 0.026640 Si\n0.584245 0.895785 0.473360 Si\n0.526640 0.084245 0.604215 Si\n0.973360 0.915755 0.104215 Si\n0.026640 0.415755 0.395785 Si\n0.473360 0.584245 0.895785 Si\n0.604215 0.526640 0.084245 Si\n0.104215 0.973360 0.915755 Si\n0.395785 0.026640 0.415755 Si\n0.895785 0.473360 0.584245 Si\n0.915755 0.395785 0.473360 Si\n0.084245 0.895785 0.026640 Si\n0.584245 0.604215 0.973360 Si\n0.415755 0.104215 0.526640 Si\n0.473360 0.915755 0.395785 Si\n0.026640 0.084245 0.895785 Si\n0.973360 0.584245 0.604215 Si\n0.526640 0.415755 0.104215 Si\n0.395785 0.473360 0.915755 Si\n0.895785 0.026640 0.084245 Si\n0.604215 0.973360 0.584245 Si\n0.104215 0.526640 0.415755 Si\n0.455353 0.606286 0.437372 Si\n0.544647 0.106286 0.062628 Si\n0.044647 0.393714 0.937372 Si\n0.955353 0.893714 0.562628 Si\n0.437372 0.455353 0.606286 Si\n0.062628 0.544647 0.106286 Si\n0.937372 0.044647 0.393714 Si\n0.562628 0.955353 0.893714 Si\n0.606286 0.437372 0.455353 Si\n0.106286 0.062628 0.544647 Si\n0.393714 0.937372 0.044647 Si\n0.893714 0.562628 0.955353 Si\n0.544647 0.393714 0.562628 Si\n0.455353 0.893714 0.937372 Si\n0.955353 0.606286 0.062628 Si\n0.044647 0.106286 0.437372 Si\n0.562628 0.544647 0.393714 Si\n0.937372 0.455353 0.893714 Si\n0.062628 0.955353 0.606286 Si\n0.437372 0.044647 0.106286 Si\n0.393714 0.562628 0.544647 Si\n0.893714 0.937372 0.455353 Si\n0.606286 0.062628 0.955353 Si\n0.106286 0.437372 0.044647 Si\n0.189655 0.810345 0.310345 Si\n0.810345 0.310345 0.189655 Si\n0.310345 0.189655 0.810345 Si\n0.689655 0.689655 0.689655 Si\n0.810345 0.189655 0.689655 Si\n0.189655 0.689655 0.810345 Si\n0.689655 0.810345 0.189655 Si\n0.310345 0.310345 0.310345 Si\n0.766026 0.766026 0.766026 Si\n0.233974 0.266026 0.733974 Si\n0.733974 0.233974 0.266026 Si\n0.266026 0.733974 0.233974 Si\n0.233974 0.233974 0.233974 Si\n0.766026 0.733974 0.266026 Si\n0.266026 0.766026 0.733974 Si\n0.733974 0.266026 0.766026 Si\n",
"nsites": 232,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9693213852509355,
"density_atomic": 0.042226524675571815,
"volume": 5494.176984311777,
"volume_molar": 14.261511706843894,
"formula_full": "Si232",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -1230.56625322,
"energy_per_atom": -5.304164884568965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1230.56625322,
"band_gap": 1.0302000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.608000Z",
"spacegroup": 205
}
]
}