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{
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{
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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": "As2 H12 N2 O8\n1.0\n-4.021390 -4.021390 3.516737\n-4.021390 4.021390 -3.516737\n4.021390 -4.021390 -3.516737\nAs H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 As\n0.000000 0.000000 0.000000 As\n0.634915 0.255982 0.702520 H\n0.946538 0.494018 0.628933 H\n0.365085 0.067605 0.621067 H\n0.053462 0.682395 0.547480 H\n0.553462 0.297480 0.932395 H\n0.134915 0.452520 0.505982 H\n0.446538 0.378933 0.744018 H\n0.865085 0.371067 0.317605 H\n0.890513 0.015513 0.625000 H\n0.109487 0.734487 0.125000 H\n0.390513 0.375000 0.265513 H\n0.609487 0.875000 0.984487 H\n0.500000 0.250000 0.750000 N\n0.000000 0.500000 0.500000 N\n0.744946 0.036973 0.491249 O\n0.954276 0.713027 0.957973 O\n0.255054 0.746303 0.292027 O\n0.045724 0.003697 0.758751 O\n0.545724 0.508751 0.253697 O\n0.244946 0.241249 0.286973 O\n0.454276 0.707973 0.963027 O\n0.755054 0.042027 0.996303 O\n",
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{
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{
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{
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"volume": 502.6043259369785,
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"formula_full": "Ta4 Pt2 Se14",
"formula_reduced": "Ta2PtSe7",
"formula_anonymous": "AB2C7",
"energy": -127.54781739,
"energy_per_atom": -6.3773908695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.93981739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.575000Z",
"spacegroup": 12
},
{
"id": "mp-16646",
"created_at": "2022-09-04T14:40:29.673702Z",
"structure_string": "Pr4 Mg4 Rh4\n1.0\n4.220151 0.000000 0.000000\n0.000000 7.302765 0.000000\n0.000000 0.000000 8.755050\nPr Mg Rh\n4 4 4\ndirect\n0.250000 0.038267 0.320973 Pr\n0.750000 0.961733 0.679027 Pr\n0.250000 0.538267 0.179027 Pr\n0.750000 0.461733 0.820973 Pr\n0.250000 0.133418 0.942614 Mg\n0.750000 0.866582 0.057386 Mg\n0.250000 0.633418 0.557386 Mg\n0.750000 0.366582 0.442614 Mg\n0.750000 0.246546 0.126458 Rh\n0.250000 0.753454 0.873542 Rh\n0.750000 0.746546 0.373542 Rh\n0.250000 0.253454 0.626458 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Rh"
],
"chemical_system": "Mg-Pr-Rh",
"density": 6.600264747943157,
"density_atomic": 0.044474113422514186,
"volume": 269.81988119689476,
"volume_molar": 13.54077753678481,
"formula_full": "Pr4 Mg4 Rh4",
"formula_reduced": "PrMgRh",
"formula_anonymous": "ABC",
"energy": -61.94720102,
"energy_per_atom": -5.1622667516666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.94720102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.611000Z",
"spacegroup": 62
}
]
}