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"structure_string": "Li2 V4 O2 F10\n1.0\n5.298604 0.006945 -0.035338\n0.036289 3.593279 4.237088\n-0.036862 -6.164999 4.270133\nLi V O F\n2 4 2 10\ndirect\n0.474978 0.223138 0.135859 Li\n0.975002 0.723112 0.635835 Li\n0.503637 0.816061 0.828138 V\n0.505396 0.812753 0.357660 V\n0.003650 0.316104 0.328181 V\n0.005408 0.312800 0.857648 V\n0.115454 0.312500 0.093693 O\n0.615468 0.812504 0.593702 O\n0.907879 0.338411 0.592563 F\n0.407944 0.838515 0.092548 F\n0.167098 0.993586 0.769661 F\n0.667048 0.493655 0.269616 F\n0.305558 0.515577 0.790880 F\n0.805690 0.015599 0.290835 F\n0.324084 0.129128 0.384185 F\n0.824005 0.629097 0.884247 F\n0.671464 0.136949 0.912397 F\n0.171457 0.636951 0.412504 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3226728155073957,
"density_atomic": 0.08192620603640169,
"volume": 219.70991787416824,
"volume_molar": 7.350689176701561,
"formula_full": "Li2 V4 O2 F10",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -124.00161841,
"energy_per_atom": -6.888978800555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.20761841,
"band_gap": 1.8756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.873000Z",
"spacegroup": 1
},
{
"id": "mp-758694",
"created_at": "2022-09-04T14:47:24.142039Z",
"structure_string": "Li12 V4 F20\n1.0\n6.806535 0.000000 0.000000\n0.000000 7.567357 0.000000\n0.000000 0.000000 8.350840\nLi V F\n12 4 20\ndirect\n0.354523 0.250000 0.123050 Li\n0.762887 0.553887 0.124117 Li\n0.762887 0.946113 0.124117 Li\n0.262887 0.053887 0.375883 Li\n0.262887 0.446113 0.375883 Li\n0.854523 0.750000 0.376950 Li\n0.145477 0.250000 0.623050 Li\n0.737113 0.553887 0.624117 Li\n0.737113 0.946113 0.624117 Li\n0.237113 0.053887 0.875883 Li\n0.237113 0.446113 0.875883 Li\n0.645477 0.750000 0.876950 Li\n0.251000 0.750000 0.125099 V\n0.751000 0.250000 0.374901 V\n0.249000 0.750000 0.625099 V\n0.749000 0.250000 0.874901 V\n0.561355 0.750000 0.091216 F\n0.238489 0.027032 0.124195 F\n0.238489 0.472968 0.124195 F\n0.779483 0.250000 0.124891 F\n0.942973 0.750000 0.162521 F\n0.442973 0.250000 0.337479 F\n0.279483 0.750000 0.375109 F\n0.738489 0.527032 0.375805 F\n0.738489 0.972968 0.375805 F\n0.061355 0.250000 0.408784 F\n0.938645 0.750000 0.591216 F\n0.261511 0.027032 0.624195 F\n0.261511 0.472968 0.624195 F\n0.720517 0.250000 0.624891 F\n0.557027 0.750000 0.662521 F\n0.057027 0.250000 0.837479 F\n0.220517 0.750000 0.875109 F\n0.761511 0.527032 0.875805 F\n0.761511 0.972968 0.875805 F\n0.438645 0.250000 0.908784 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.575084199298284,
"density_atomic": 0.08369548551941865,
"volume": 430.13072660469174,
"volume_molar": 7.195299391151473,
"formula_full": "Li12 V4 F20",
"formula_reduced": "Li3VF5",
"formula_anonymous": "AB3C5",
"energy": -206.99731722,
"energy_per_atom": -5.749925478333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.95731722,
"band_gap": 2.3684000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0011486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.914000Z",
"spacegroup": 62
}
]
}