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{
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{
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{
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"structure_string": "Li3 Ti2 Cu1 O6\n1.0\n1.475381 6.591892 0.000000\n-1.475381 6.591892 0.000000\n0.000000 1.394913 5.848049\nLi Ti Cu O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.663272 0.663272 0.668239 Li\n0.336728 0.336728 0.331761 Li\n0.655341 0.655341 0.179221 Ti\n0.344659 0.344659 0.820779 Ti\n0.000000 0.000000 0.500000 Cu\n0.177701 0.177701 0.385091 O\n0.828410 0.828410 0.058230 O\n0.822299 0.822299 0.614909 O\n0.488286 0.488286 0.768263 O\n0.511714 0.511714 0.231737 O\n0.171590 0.171590 0.941770 O\n",
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"nelements": 4,
"elements": [
"Li",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti",
"density": 4.030503402669558,
"density_atomic": 0.10549356717003956,
"volume": 113.75101176224165,
"volume_molar": 5.70853837020529,
"formula_full": "Li3 Ti2 Cu1 O6",
"formula_reduced": "Li3Ti2CuO6",
"formula_anonymous": "AB2C3D6",
"energy": -87.09826765,
"energy_per_atom": -7.258188970833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.97626765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.248000Z",
"spacegroup": 12
},
{
"id": "mp-753030",
"created_at": "2022-09-04T14:41:18.524811Z",
"structure_string": "V4 O4 F12\n1.0\n5.226770 0.000000 0.000000\n0.000000 5.857773 0.000000\n0.000000 0.000000 10.115719\nV O F\n4 4 12\ndirect\n0.223801 0.115711 0.104233 V\n0.276199 0.884289 0.604233 V\n0.723801 0.384289 0.895767 V\n0.776199 0.615711 0.395767 V\n0.118761 0.687913 0.522608 O\n0.381239 0.312087 0.022608 O\n0.618761 0.812087 0.477392 O\n0.881239 0.187913 0.977392 O\n0.006801 0.231218 0.222221 F\n0.047610 0.976876 0.719298 F\n0.286406 0.137695 0.511275 F\n0.213594 0.862305 0.011275 F\n0.452390 0.023124 0.219298 F\n0.493199 0.768782 0.722221 F\n0.506801 0.268782 0.777779 F\n0.547610 0.523124 0.280702 F\n0.786406 0.362305 0.488725 F\n0.713594 0.637695 0.988725 F\n0.952390 0.476876 0.780702 F\n0.993199 0.731218 0.277779 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.6579344351705885,
"density_atomic": 0.06457543066601096,
"volume": 309.7153173231089,
"volume_molar": 9.32574618223914,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.93877291,
"energy_per_atom": -6.646938645500001,
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"band_gap": 3.3637,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.371000Z",
"spacegroup": 19
}
]
}