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{
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{
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"structure_string": "S4 Br4\n1.0\n2.777344 -3.857925 0.000000\n2.777344 3.857925 0.000000\n0.000000 0.000000 14.258095\nS Br\n4 4\ndirect\n0.805900 0.615594 0.043821 S\n0.615594 0.805900 0.956179 S\n0.305900 0.115594 0.456179 S\n0.115594 0.305900 0.543821 S\n0.044639 0.934867 0.160106 Br\n0.934867 0.044639 0.839894 Br\n0.544639 0.434867 0.339894 Br\n0.434867 0.544639 0.660106 Br\n",
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{
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{
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{
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"structure_string": "Ti2 Cr3 Sb3 O16\n1.0\n3.055576 5.274775 0.000000\n-3.055576 5.274775 0.000000\n0.000000 0.068535 9.105951\nTi Cr Sb O\n2 3 3 16\ndirect\n0.649647 0.649647 0.523591 Ti\n0.322343 0.322343 0.994273 Ti\n0.336743 0.832617 0.790953 Cr\n0.832617 0.336743 0.790953 Cr\n0.171494 0.171494 0.289979 Cr\n0.832992 0.832992 0.789335 Sb\n0.667028 0.170896 0.287634 Sb\n0.170896 0.667028 0.287634 Sb\n0.336592 0.828282 0.399700 O\n0.522701 0.522701 0.661047 O\n0.668542 0.668542 0.898804 O\n0.999749 0.999749 0.689112 O\n0.003564 0.003564 0.179891 O\n0.828282 0.336592 0.399700 O\n0.525642 0.948777 0.655728 O\n0.948777 0.525642 0.655728 O\n0.172223 0.172223 0.900044 O\n0.835659 0.835659 0.398400 O\n0.052657 0.478756 0.161427 O\n0.478756 0.052657 0.161427 O\n0.335752 0.335752 0.405910 O\n0.168367 0.655267 0.901718 O\n0.483523 0.483523 0.159553 O\n0.655267 0.168367 0.901718 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Ti",
"density": 4.938640067716355,
"density_atomic": 0.08176339342413765,
"volume": 293.529891494387,
"volume_molar": 7.365326349361356,
"formula_full": "Ti2 Cr3 Sb3 O16",
"formula_reduced": "Ti2Cr3Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -192.74521475,
"energy_per_atom": -8.031050614583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.75621475,
"band_gap": 1.6584999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0027382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.690000Z",
"spacegroup": 8
},
{
"id": "mp-1147759",
"created_at": "2022-09-04T14:46:56.623329Z",
"structure_string": "Th1 Cu1 N2\n1.0\n3.971792 0.000000 0.000000\n0.000000 3.971792 0.000000\n0.000000 0.000000 3.346029\nTh Cu N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Cu",
"N"
],
"chemical_system": "Cu-N-Th",
"density": 10.180087419279298,
"density_atomic": 0.07578047047611694,
"volume": 52.7840481177884,
"volume_molar": 7.946824191198371,
"formula_full": "Th1 Cu1 N2",
"formula_reduced": "ThCuN2",
"formula_anonymous": "ABC2",
"energy": -31.73535859,
"energy_per_atom": -7.9338396475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.01335859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.892000Z",
"spacegroup": 123
}
]
}