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{
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{
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"created_at": "2022-09-04T14:47:20.015479Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.707547 0.000000 0.000000\n-4.820788 8.455823 0.000000\n-0.021452 -0.168599 14.274801\nLi V P O\n6 6 16 58\ndirect\n0.677897 0.910633 0.552719 Li\n0.095682 0.331272 0.060648 Li\n0.091728 0.771232 0.550341 Li\n0.906884 0.676390 0.949142 Li\n0.997429 0.996525 0.014493 Li\n0.029207 0.053469 0.494289 Li\n0.997700 0.433255 0.254982 V\n0.000387 0.561474 0.746016 V\n0.560976 0.998943 0.758751 V\n0.436368 0.999574 0.242786 V\n0.561488 0.563252 0.251297 V\n0.435586 0.434735 0.745983 V\n0.694133 0.775021 0.841458 P\n0.690008 0.914180 0.340744 P\n0.223129 0.304699 0.343718 P\n0.328631 0.660118 0.131901 P\n0.335974 0.670278 0.633180 P\n0.090890 0.314618 0.841836 P\n0.910014 0.213487 0.661574 P\n0.215664 0.914665 0.845351 P\n0.785385 0.082998 0.158761 P\n0.092749 0.782255 0.338512 P\n0.907996 0.685494 0.160752 P\n0.662784 0.330799 0.366282 P\n0.669353 0.339679 0.865203 P\n0.775940 0.692662 0.656386 P\n0.305250 0.081685 0.661748 P\n0.302666 0.219228 0.159386 P\n0.781994 0.788243 0.574524 O\n0.654932 0.740332 0.330834 O\n0.813249 0.005578 0.077051 O\n0.655297 0.912373 0.834513 O\n0.537518 0.616726 0.826937 O\n0.473705 0.660472 0.181560 O\n0.382738 0.459689 0.332071 O\n0.197286 0.202774 0.078821 O\n0.261619 0.345240 0.827785 O\n0.484887 0.815569 0.678621 O\n0.533816 0.916273 0.323512 O\n0.333396 0.522040 0.677155 O\n0.329297 0.654430 0.028145 O\n0.336334 0.676879 0.529474 O\n0.179349 0.510566 0.171922 O\n0.378863 0.918216 0.831754 O\n0.331108 0.810963 0.174874 O\n0.087790 0.346717 0.330866 O\n0.988235 0.196388 0.758206 O\n0.992375 0.198108 0.578902 O\n0.022796 0.247024 0.934014 O\n0.091332 0.473018 0.821136 O\n0.184433 0.673074 0.673493 O\n0.918079 0.261094 0.164406 O\n0.090733 0.621841 0.324918 O\n0.264112 0.919956 0.327556 O\n0.806004 0.008443 0.255815 O\n0.770605 0.984886 0.431797 O\n0.209354 0.995048 0.578033 O\n0.734374 0.078524 0.666189 O\n0.915851 0.377487 0.672966 O\n0.079918 0.738348 0.833774 O\n0.816567 0.335587 0.322617 O\n0.913843 0.531376 0.174839 O\n0.980014 0.769072 0.071717 O\n0.020122 0.790737 0.428519 O\n0.998319 0.798119 0.250049 O\n0.916850 0.657728 0.658083 O\n0.669577 0.188244 0.824027 O\n0.621055 0.073871 0.166903 O\n0.817502 0.487722 0.819686 O\n0.680903 0.354219 0.968458 O\n0.665232 0.329315 0.469589 O\n0.662903 0.476786 0.321098 O\n0.461948 0.078192 0.677263 O\n0.522779 0.183996 0.316350 O\n0.734350 0.649804 0.169361 O\n0.800558 0.795935 0.750209 O\n0.791793 0.788101 0.924736 O\n0.618066 0.534798 0.670045 O\n0.521725 0.334664 0.818383 O\n0.456784 0.379977 0.170447 O\n0.345880 0.085195 0.161886 O\n0.195462 0.987329 0.931411 O\n0.200160 0.001941 0.753850 O\n0.344749 0.257116 0.665844 O\n0.202217 0.212290 0.428849 O\n0.202486 0.195144 0.253710 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5095339120993847,
"density_atomic": 0.07339441329309596,
"volume": 1171.7513110509437,
"volume_molar": 8.205175966120148,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.0168994400001,
"energy_per_atom": -7.639731388837211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.97089944,
"band_gap": 0.7461,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.025786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.503000Z",
"spacegroup": 1
}
]
}