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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": "Al2 V4 O8\n1.0\n5.172256 0.008212 2.862354\n1.691459 4.885280 2.861089\n0.013544 0.008128 5.909812\nAl V O\n2 4 8\ndirect\n0.624022 0.623978 0.624001 Al\n0.375978 0.376022 0.375999 Al\n0.000000 0.500000 0.000001 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.251191 0.746696 0.746749 O\n0.253234 0.253319 0.748779 O\n0.253264 0.748777 0.253297 O\n0.251069 0.251149 0.251116 O\n0.746766 0.746681 0.251221 O\n0.748809 0.253304 0.253251 O\n0.746735 0.251223 0.746704 O\n0.748931 0.748851 0.748884 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.299402758228724,
"density_atomic": 0.09397451544205393,
"volume": 148.97655959325064,
"volume_molar": 6.408270084364884,
"formula_full": "Al2 V4 O8",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
"energy": -121.37550909,
"energy_per_atom": -8.669679220714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.07950909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.363000Z",
"spacegroup": 227
},
{
"id": "mp-760799",
"created_at": "2022-09-04T14:48:19.268571Z",
"structure_string": "Li2 Cu6 F20\n1.0\n6.969874 0.000000 0.000000\n0.000000 7.120384 0.000000\n0.000000 0.000000 7.346233\nLi Cu F\n2 6 20\ndirect\n0.000000 0.678141 0.750000 Li\n0.000000 0.321859 0.250000 Li\n0.500000 0.500000 0.000000 Cu\n0.768044 0.000000 0.000000 Cu\n0.768044 0.000000 0.500000 Cu\n0.231956 0.000000 0.000000 Cu\n0.231956 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.572547 0.250000 F\n0.500000 0.427453 0.750000 F\n0.500000 0.000000 0.000000 F\n0.689882 0.671864 0.953884 F\n0.689882 0.328136 0.046116 F\n0.689882 0.671864 0.546116 F\n0.689882 0.328136 0.453884 F\n0.774124 0.057811 0.750000 F\n0.774124 0.942189 0.250000 F\n0.000000 0.833836 0.959258 F\n0.000000 0.166164 0.040742 F\n0.000000 0.833836 0.540742 F\n0.000000 0.166164 0.459258 F\n0.225876 0.942189 0.250000 F\n0.225876 0.057811 0.750000 F\n0.310118 0.671864 0.953884 F\n0.310118 0.328136 0.046116 F\n0.310118 0.671864 0.546116 F\n0.310118 0.328136 0.453884 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.5304364354036397,
"density_atomic": 0.07680066666372064,
"volume": 364.5801685889107,
"volume_molar": 7.841261048381967,
"formula_full": "Li2 Cu6 F20",
"formula_reduced": "LiCu3F10",
"formula_anonymous": "AB3C10",
"energy": -116.10044935,
"energy_per_atom": -4.146444619642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.86044935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4721682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.658000Z",
"spacegroup": 51
}
]
}