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"structure_string": "Ca4 V4 P8 O28\n1.0\n8.905778 0.000000 0.000000\n0.000000 7.425396 0.000000\n0.000000 4.027199 8.392471\nCa V P O\n4 4 8 28\ndirect\n0.950425 0.714622 0.146156 Ca\n0.450425 0.285378 0.353844 Ca\n0.549575 0.714622 0.646156 Ca\n0.049575 0.285378 0.853844 Ca\n0.075027 0.228066 0.386494 V\n0.924973 0.771934 0.613506 V\n0.575027 0.771934 0.113506 V\n0.424973 0.228066 0.886494 V\n0.724068 0.055096 0.759311 P\n0.242263 0.535725 0.029662 P\n0.775932 0.055096 0.259311 P\n0.257737 0.535725 0.529662 P\n0.224068 0.944904 0.740689 P\n0.742263 0.464275 0.470338 P\n0.757737 0.464275 0.970338 P\n0.275932 0.944904 0.240689 P\n0.175430 0.743153 0.895931 O\n0.631726 0.088689 0.330903 O\n0.868274 0.088689 0.830903 O\n0.389535 0.571214 0.098392 O\n0.824570 0.256847 0.104069 O\n0.086787 0.983283 0.630239 O\n0.610465 0.428786 0.901608 O\n0.111000 0.472264 0.148511 O\n0.241232 0.394426 0.449551 O\n0.913213 0.016717 0.369761 O\n0.413213 0.983283 0.130239 O\n0.762805 0.898123 0.193543 O\n0.262805 0.101877 0.306457 O\n0.324570 0.743153 0.395931 O\n0.586787 0.016717 0.869761 O\n0.131726 0.911311 0.169097 O\n0.237195 0.101877 0.806457 O\n0.889000 0.527736 0.851489 O\n0.258768 0.394426 0.949551 O\n0.741232 0.605574 0.050449 O\n0.889535 0.428786 0.401608 O\n0.389000 0.472264 0.648511 O\n0.611000 0.527736 0.351489 O\n0.368274 0.911311 0.669097 O\n0.737195 0.898123 0.693543 O\n0.110465 0.571214 0.598392 O\n0.758768 0.605574 0.550449 O\n0.675430 0.256847 0.604069 O\n",
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"nelements": 4,
"elements": [
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"chemical_system": "Ca-O-P-V",
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"formula_full": "Ca4 V4 P8 O28",
"formula_reduced": "CaVP2O7",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -327.23755288,
"band_gap": 2.8816,
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"is_magnetic": true,
"total_magnetization": 12.0014662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.209000Z",
"spacegroup": 14
},
{
"id": "mp-19800",
"created_at": "2022-09-04T14:41:34.038042Z",
"structure_string": "Fe11 Si5\n1.0\n5.570149 0.000000 0.000000\n0.000000 5.570149 0.000000\n0.000000 0.000000 5.570149\nFe Si\n11 5\ndirect\n0.252828 0.747172 0.747172 Fe\n0.747172 0.252828 0.747172 Fe\n0.747172 0.747172 0.747172 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.747172 0.747172 0.252828 Fe\n0.747172 0.252828 0.252828 Fe\n0.252828 0.252828 0.747172 Fe\n0.252828 0.747172 0.252828 Fe\n0.252828 0.252828 0.252828 Fe\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Fe-Si",
"density": 7.251635346712077,
"density_atomic": 0.09258050488900613,
"volume": 172.822561501282,
"volume_molar": 6.5047611991529815,
"formula_full": "Fe11 Si5",
"formula_reduced": "Fe11Si5",
"formula_anonymous": "A5B11",
"energy": -125.54297306,
"energy_per_atom": -7.84643581625,
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"formation_energy": null,
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"energy_uncorrected": -125.89797306,
"band_gap": 0.0,
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"total_magnetization": 12.1642311,
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"updated_at": "2021-11-28T01:35:20.131000Z",
"spacegroup": 221
}
]
}