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"structure_string": "Li6 V6 P16 O58\n1.0\n9.738131 0.000000 0.000000\n4.813627 8.468436 0.000000\n0.112307 0.085935 14.207870\nLi V P O\n6 6 16 58\ndirect\n0.685433 0.082701 0.060043 Li\n0.330836 0.336661 0.895464 Li\n0.905541 0.328301 0.440291 Li\n0.096375 0.666710 0.556447 Li\n0.055346 0.984025 0.996501 Li\n0.996878 0.000099 0.499068 Li\n0.003204 0.434847 0.240439 V\n0.995339 0.568987 0.755312 V\n0.566247 0.433915 0.748382 V\n0.436837 0.565487 0.248031 V\n0.561378 0.996435 0.257881 V\n0.431715 0.000528 0.743154 V\n0.682905 0.090235 0.842676 P\n0.692118 0.224179 0.341695 P\n0.214118 0.086610 0.342660 P\n0.341360 0.329812 0.131065 P\n0.328997 0.339149 0.631025 P\n0.090084 0.215637 0.839773 P\n0.914946 0.312771 0.658005 P\n0.221894 0.691921 0.846241 P\n0.775585 0.306884 0.156361 P\n0.088159 0.684760 0.340722 P\n0.911889 0.784216 0.159942 P\n0.671394 0.657446 0.367163 P\n0.659231 0.671061 0.868645 P\n0.781790 0.918115 0.659831 P\n0.303359 0.776263 0.659601 P\n0.306456 0.917244 0.158555 P\n0.808631 0.993863 0.576660 O\n0.648338 0.090627 0.333353 O\n0.787210 0.210620 0.073393 O\n0.653274 0.262914 0.830931 O\n0.518930 0.103500 0.826262 O\n0.488321 0.180714 0.170957 O\n0.378586 0.080111 0.331023 O\n0.217886 0.991339 0.072052 O\n0.265528 0.081198 0.830285 O\n0.474232 0.339257 0.679932 O\n0.538594 0.384105 0.330339 O\n0.331142 0.188625 0.674505 O\n0.341324 0.331879 0.026062 O\n0.329301 0.345873 0.527003 O\n0.188514 0.331950 0.172368 O\n0.374531 0.528846 0.835000 O\n0.339433 0.476170 0.175593 O\n0.082439 0.263067 0.333044 O\n0.011020 0.197716 0.743368 O\n0.979963 0.238274 0.565607 O\n0.009822 0.197111 0.923112 O\n0.097091 0.373506 0.830745 O\n0.180417 0.487216 0.673817 O\n0.911619 0.347501 0.164098 O\n0.085629 0.529214 0.322458 O\n0.260298 0.650950 0.327350 O\n0.797913 0.201914 0.249233 O\n0.793236 0.206201 0.424252 O\n0.202935 0.790026 0.577842 O\n0.741077 0.347550 0.670555 O\n0.916781 0.467737 0.676832 O\n0.084211 0.652049 0.833495 O\n0.819749 0.510594 0.324385 O\n0.916432 0.620684 0.171482 O\n0.992286 0.799968 0.075750 O\n0.021568 0.759914 0.433071 O\n0.988498 0.802864 0.256700 O\n0.915876 0.740193 0.666479 O\n0.651056 0.530082 0.821900 O\n0.617761 0.463275 0.169167 O\n0.815361 0.659449 0.823839 O\n0.661738 0.671527 0.972092 O\n0.673351 0.653755 0.471351 O\n0.667985 0.810703 0.323315 O\n0.458531 0.617374 0.671357 O\n0.524328 0.661778 0.320304 O\n0.735891 0.917332 0.166433 O\n0.799069 0.993521 0.757398 O\n0.758350 0.019496 0.933772 O\n0.618631 0.926166 0.670128 O\n0.524401 0.821015 0.819127 O\n0.461666 0.923089 0.175110 O\n0.350146 0.740762 0.169610 O\n0.200552 0.786798 0.930304 O\n0.204052 0.797495 0.754366 O\n0.344595 0.911991 0.664140 O\n0.191848 0.012683 0.428335 O\n0.197934 0.003617 0.249315 O\n",
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"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-O-P-V",
"density": 2.5096936972670516,
"density_atomic": 0.07339908640732538,
"volume": 1171.6767089272248,
"volume_molar": 8.204653565550345,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.56134985,
"energy_per_atom": -7.634434300581396,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.51534985,
"band_gap": 1.2444,
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"total_magnetization": 0.0001819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.818000Z",
"spacegroup": 1
},
{
"id": "mp-1200366",
"created_at": "2022-09-04T14:40:56.831509Z",
"structure_string": "H16 Pb4 I12 N4\n1.0\n4.829795 0.000000 0.000000\n0.000000 10.553877 0.000000\n0.000000 0.000000 17.421706\nH Pb I N\n16 4 12 4\ndirect\n0.750000 0.964564 0.272654 H\n0.750000 0.464564 0.227346 H\n0.250000 0.035436 0.727346 H\n0.250000 0.535436 0.772654 H\n0.750000 0.977724 0.369592 H\n0.750000 0.477724 0.130408 H\n0.250000 0.022276 0.630408 H\n0.250000 0.522276 0.869592 H\n0.922216 0.856699 0.326410 H\n0.577784 0.356699 0.173590 H\n0.422216 0.143301 0.673590 H\n0.077784 0.643301 0.826410 H\n0.077784 0.143301 0.673590 H\n0.422216 0.643301 0.826410 H\n0.577784 0.856699 0.326410 H\n0.922216 0.356699 0.173590 H\n0.750000 0.668627 0.558726 Pb\n0.750000 0.168627 0.941274 Pb\n0.250000 0.331373 0.441274 Pb\n0.250000 0.831373 0.058726 Pb\n0.250000 0.477222 0.616231 I\n0.250000 0.977222 0.883769 I\n0.750000 0.522778 0.383769 I\n0.750000 0.022778 0.116231 I\n0.750000 0.807779 0.714715 I\n0.750000 0.307779 0.785285 I\n0.250000 0.192221 0.285285 I\n0.250000 0.692221 0.214715 I\n0.250000 0.842144 0.487914 I\n0.250000 0.342144 0.012086 I\n0.750000 0.157856 0.512086 I\n0.750000 0.657856 0.987914 I\n0.750000 0.914780 0.323999 N\n0.750000 0.414780 0.176001 N\n0.250000 0.085220 0.676001 N\n0.250000 0.585220 0.823999 N\n",
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"elements": [
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],
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"density": 4.532270399376386,
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"formula_full": "H16 Pb4 I12 N4",
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}
]
}