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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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{
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"id": "mp-1189323",
"created_at": "2022-09-04T14:42:21.238294Z",
"structure_string": "Zr10 Sb6 S2\n1.0\n4.239181 -7.342476 0.000000\n4.239181 7.342476 0.000000\n0.000000 0.000000 6.140187\nZr Sb S\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.751150 0.751150 0.750000 Zr\n0.248850 0.000000 0.750000 Zr\n0.000000 0.248850 0.750000 Zr\n0.248850 0.248850 0.250000 Zr\n0.751150 0.000000 0.250000 Zr\n0.000000 0.751150 0.250000 Zr\n0.399397 0.399397 0.750000 Sb\n0.600603 0.000000 0.750000 Sb\n0.000000 0.600603 0.750000 Sb\n0.600603 0.600603 0.250000 Sb\n0.399397 0.000000 0.250000 Sb\n0.000000 0.399397 0.250000 Sb\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"S"
],
"chemical_system": "S-Sb-Zr",
"density": 7.415299893742669,
"density_atomic": 0.047090837676820006,
"volume": 382.239961912173,
"volume_molar": 12.788349192956359,
"formula_full": "Zr10 Sb6 S2",
"formula_reduced": "Zr5Sb3S",
"formula_anonymous": "AB3C5",
"energy": -137.56430127,
"energy_per_atom": -7.642461181666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.40630127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.776000Z",
"spacegroup": 193
},
{
"id": "mp-1190262",
"created_at": "2022-09-04T14:40:59.316819Z",
"structure_string": "Zr10 Sb6 Ru2\n1.0\n4.365949 -7.562045 0.000000\n4.365949 7.562045 0.000000\n0.000000 0.000000 5.899617\nZr Sb Ru\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.744102 0.744102 0.250000 Zr\n0.255898 0.000000 0.250000 Zr\n0.000000 0.255898 0.250000 Zr\n0.255898 0.255898 0.750000 Zr\n0.744102 0.000000 0.750000 Zr\n0.000000 0.744102 0.750000 Zr\n0.393636 0.393636 0.250000 Sb\n0.606364 0.000000 0.250000 Sb\n0.000000 0.606364 0.250000 Sb\n0.606364 0.606364 0.750000 Sb\n0.393636 0.000000 0.750000 Sb\n0.000000 0.393636 0.750000 Sb\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Zr",
"density": 7.864291713324573,
"density_atomic": 0.0462062555124154,
"volume": 389.5576432321698,
"volume_molar": 13.033172009322156,
"formula_full": "Zr10 Sb6 Ru2",
"formula_reduced": "Zr5Sb3Ru",
"formula_anonymous": "AB3C5",
"energy": -141.27369603,
"energy_per_atom": -7.848538668333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.12169603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.603000Z",
"spacegroup": 193
}
]
}