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"structure_string": "Li14 V14 P12 O48 F6\n1.0\n6.829398 -11.828864 0.000000\n6.829398 11.828864 0.000000\n0.000000 0.000000 6.449721\nLi V P O F\n14 14 12 48 6\ndirect\n0.183326 0.255282 0.743153 Li\n0.928044 0.183326 0.243153 Li\n0.375599 0.499878 0.244093 Li\n0.499878 0.124279 0.744093 Li\n0.255282 0.071956 0.243153 Li\n0.875721 0.375599 0.744093 Li\n0.666667 0.333333 0.562024 Li\n0.333333 0.666667 0.062024 Li\n0.124279 0.624401 0.244093 Li\n0.744718 0.928044 0.743153 Li\n0.500122 0.875721 0.244093 Li\n0.624401 0.500122 0.744093 Li\n0.071956 0.816674 0.743153 Li\n0.816674 0.744718 0.243153 Li\n0.705412 0.126522 0.989028 V\n0.705725 0.123100 0.488761 V\n0.126522 0.421111 0.489028 V\n0.123100 0.417375 0.988761 V\n0.582625 0.705725 0.988761 V\n0.578889 0.705412 0.489028 V\n0.000000 0.000000 0.992800 V\n0.000000 0.000000 0.492800 V\n0.421111 0.294588 0.989028 V\n0.417375 0.294275 0.488761 V\n0.876900 0.582625 0.488761 V\n0.873478 0.578889 0.989028 V\n0.294275 0.876900 0.988761 V\n0.294588 0.873478 0.489028 V\n0.183149 0.242305 0.241048 P\n0.940844 0.183149 0.741048 P\n0.367772 0.484644 0.740000 P\n0.484644 0.116872 0.240000 P\n0.883128 0.367772 0.240000 P\n0.242305 0.059156 0.741048 P\n0.757695 0.940844 0.241048 P\n0.116872 0.632228 0.740000 P\n0.515356 0.883128 0.740000 P\n0.632228 0.515356 0.240000 P\n0.059156 0.816851 0.241048 P\n0.816851 0.757695 0.741048 P\n0.124512 0.109278 0.242379 O\n0.015234 0.124512 0.742379 O\n0.694368 0.011353 0.238338 O\n0.365666 0.367779 0.745241 O\n0.147594 0.278743 0.439088 O\n0.868851 0.147594 0.939088 O\n0.145082 0.276773 0.044045 O\n0.868309 0.145082 0.544045 O\n0.011353 0.316985 0.738338 O\n0.367779 0.002112 0.245241 O\n0.427993 0.546095 0.538763 O\n0.546095 0.118102 0.038763 O\n0.243317 0.458859 0.738538 O\n0.553083 0.130182 0.439794 O\n0.422901 0.553083 0.939794 O\n0.683015 0.694368 0.738338 O\n0.784458 0.243317 0.238538 O\n0.997888 0.365666 0.245241 O\n0.109278 0.984766 0.742379 O\n0.458859 0.215542 0.238538 O\n0.276773 0.131691 0.544045 O\n0.881898 0.427993 0.038763 O\n0.278743 0.131149 0.939088 O\n0.130182 0.577099 0.939794 O\n0.869818 0.422901 0.439794 O\n0.721257 0.868851 0.439088 O\n0.118102 0.572007 0.538763 O\n0.723227 0.868309 0.044045 O\n0.541141 0.784458 0.738538 O\n0.890722 0.015234 0.242379 O\n0.002112 0.634334 0.745241 O\n0.215542 0.756683 0.738538 O\n0.316985 0.305632 0.238338 O\n0.577099 0.446917 0.439794 O\n0.446917 0.869818 0.939794 O\n0.756683 0.541141 0.238538 O\n0.453905 0.881898 0.538763 O\n0.572007 0.453905 0.038763 O\n0.632221 0.997888 0.745241 O\n0.988647 0.683015 0.238338 O\n0.131691 0.854918 0.044045 O\n0.854918 0.723227 0.544045 O\n0.131149 0.852406 0.439088 O\n0.852406 0.721257 0.939088 O\n0.634334 0.632221 0.245241 O\n0.305632 0.988647 0.738338 O\n0.984766 0.875488 0.242379 O\n0.875488 0.890722 0.742379 O\n0.725301 0.241460 0.729485 F\n0.241460 0.516159 0.229485 F\n0.483841 0.725301 0.229485 F\n0.516159 0.274699 0.729485 F\n0.758540 0.483841 0.729485 F\n0.274699 0.758540 0.229485 F\n",
"nsites": 94,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.288991685866516,
"density_atomic": 0.09020517799791432,
"volume": 1042.0687823727085,
"volume_molar": 6.676047754308784,
"formula_full": "Li14 V14 P12 O48 F6",
"formula_reduced": "Li7V7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -719.13475748,
"energy_per_atom": -7.650369760425532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.58675748,
"band_gap": 0.6689999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9967374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.716000Z",
"spacegroup": 173
}
]
}