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{
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{
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.920528 0.054619 0.015945\n3.879819 -7.473713 -0.052337\n3.912602 2.026371 -14.099646\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.148055 0.254259 0.331323 Li\n0.147195 0.798296 0.135526 Li\n0.151180 0.294845 0.632650 Li\n0.149371 0.727033 0.462745 Li\n0.147022 0.224582 0.961812 Li\n0.150046 0.756588 0.833509 Li\n0.847060 0.248903 0.169109 Li\n0.855149 0.774747 0.038776 Li\n0.850690 0.277046 0.537682 Li\n0.852151 0.698070 0.364340 Li\n0.852909 0.201853 0.867766 Li\n0.851713 0.741502 0.665236 Li\n0.560128 0.218358 0.077932 Mn\n0.437187 0.283445 0.424062 Mn\n0.560516 0.719778 0.574399 Mn\n0.956455 0.520647 0.174281 Mn\n0.043181 0.977797 0.325172 V\n0.050462 0.476033 0.825543 V\n0.442842 0.779444 0.925149 V\n0.952355 0.023955 0.673823 V\n0.250951 0.083177 0.123098 P\n0.249983 0.023866 0.479751 P\n0.249243 0.523160 0.274763 P\n0.252218 0.020509 0.770225 P\n0.248612 0.588386 0.627696 P\n0.255898 0.519637 0.980378 P\n0.748687 0.479151 0.017720 P\n0.747684 0.412184 0.375230 P\n0.748204 0.978880 0.228534 P\n0.750664 0.477339 0.731269 P\n0.744693 0.980316 0.518849 P\n0.755711 0.912386 0.871812 P\n0.098519 0.251499 0.101023 O\n0.196783 0.064073 0.229703 O\n0.102415 0.625519 0.071542 O\n0.097320 0.118329 0.576828 O\n0.094738 0.480493 0.276723 O\n0.424732 0.091099 0.096218 O\n0.265450 0.184525 0.432493 O\n0.189267 0.724286 0.258136 O\n0.193280 0.221088 0.755781 O\n0.267204 0.503013 0.377253 O\n0.416426 0.401139 0.199446 O\n0.097794 0.765254 0.606234 O\n0.275190 0.920403 0.058803 O\n0.258096 0.432517 0.569801 O\n0.580234 0.105136 0.301811 O\n0.195563 0.574306 0.735681 O\n0.187581 0.932652 0.417708 O\n0.196658 0.425933 0.916986 O\n0.735071 0.004567 0.124630 O\n0.576819 0.612020 0.996688 O\n0.574664 0.116976 0.502739 O\n0.096466 0.978367 0.769193 O\n0.727889 0.323257 0.066352 O\n0.571917 0.407575 0.408120 O\n0.423457 0.594999 0.598728 O\n0.284131 0.672258 0.927725 O\n0.904813 0.021773 0.228652 O\n0.419659 0.887808 0.495952 O\n0.424429 0.382068 0.998617 O\n0.268340 0.993885 0.873067 O\n0.799526 0.580477 0.078763 O\n0.805600 0.071129 0.582989 O\n0.797714 0.426809 0.269371 O\n0.420095 0.896214 0.696371 O\n0.736709 0.567322 0.436743 O\n0.740213 0.068941 0.931307 O\n0.900191 0.234882 0.395965 O\n0.582025 0.609440 0.806468 O\n0.735340 0.498766 0.629886 O\n0.805657 0.782151 0.244208 O\n0.804813 0.279127 0.749026 O\n0.726041 0.821484 0.567877 O\n0.580981 0.898909 0.900648 O\n0.904175 0.521755 0.733324 O\n0.897738 0.883630 0.423975 O\n0.901489 0.382794 0.921849 O\n0.804192 0.926543 0.764529 O\n0.904383 0.736636 0.893906 O\n",
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{
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"structure_string": "V4 O7 F5\n1.0\n5.269605 0.000000 0.000000\n-2.605152 4.659105 0.000000\n-0.010481 -2.904994 8.540559\nV O F\n4 7 5\ndirect\n0.745412 0.948274 0.264108 V\n0.507340 0.940019 0.509983 V\n0.206912 0.948403 0.752288 V\n0.955861 0.967119 0.014960 V\n0.811264 0.523309 0.119637 O\n0.694432 0.509725 0.374934 O\n0.843211 0.085317 0.082154 O\n0.847075 0.934034 0.662381 O\n0.313256 0.513218 0.624632 O\n0.204029 0.521531 0.867559 O\n0.657439 0.935886 0.411903 O\n0.343907 0.092761 0.586558 F\n0.334598 0.949940 0.152679 F\n0.171121 0.093032 0.338553 F\n0.187455 0.945777 0.908274 F\n0.676685 0.091650 0.829395 F\n",
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{
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{
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"id": "mp-1177183",
"created_at": "2022-09-04T14:40:11.926846Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.775061 0.000000 0.000000\n-4.879951 8.518937 0.000000\n-0.039624 -0.027900 14.427050\nLi V P O\n8 6 16 58\ndirect\n0.698071 0.781868 0.054890 Li\n0.672162 0.905683 0.561506 Li\n0.237533 0.333989 0.559496 Li\n0.084490 0.310422 0.055152 Li\n0.218940 0.916102 0.057153 Li\n0.094752 0.765708 0.560887 Li\n0.661646 0.330628 0.098813 Li\n0.995817 0.999308 0.503692 Li\n0.998662 0.432314 0.254196 V\n0.001724 0.566346 0.750375 V\n0.564015 0.996951 0.745918 V\n0.431997 0.000597 0.250508 V\n0.569912 0.567543 0.253678 V\n0.434989 0.436934 0.749489 V\n0.679710 0.769774 0.840987 P\n0.688939 0.915866 0.342940 P\n0.229423 0.311756 0.342005 P\n0.331011 0.663159 0.133151 P\n0.330646 0.662477 0.629545 P\n0.089512 0.319843 0.840900 P\n0.916681 0.224359 0.662145 P\n0.231808 0.910279 0.841725 P\n0.773476 0.090143 0.165274 P\n0.084409 0.772442 0.342182 P\n0.909311 0.681775 0.163616 P\n0.666572 0.334447 0.367665 P\n0.668360 0.333586 0.864139 P\n0.778214 0.693368 0.663568 P\n0.304349 0.083551 0.664262 P\n0.318637 0.230509 0.162463 P\n0.795161 0.802668 0.586426 O\n0.664234 0.747539 0.322919 O\n0.765640 0.990954 0.085969 O\n0.658104 0.913068 0.825695 O\n0.518621 0.619578 0.816370 O\n0.472550 0.651735 0.178872 O\n0.386332 0.467532 0.326506 O\n0.230426 0.247388 0.084258 O\n0.257284 0.342746 0.826731 O\n0.487181 0.808779 0.662844 O\n0.533375 0.913568 0.327913 O\n0.324519 0.509491 0.670974 O\n0.330386 0.646656 0.030801 O\n0.317599 0.648250 0.526224 O\n0.176249 0.522840 0.177114 O\n0.376700 0.895729 0.819480 O\n0.340027 0.817822 0.167060 O\n0.088486 0.341916 0.325718 O\n0.984481 0.201676 0.760596 O\n0.013478 0.213194 0.585197 O\n0.018816 0.258821 0.932701 O\n0.099779 0.480928 0.818818 O\n0.186208 0.672549 0.670934 O\n0.917692 0.260438 0.160940 O\n0.083978 0.615517 0.325304 O\n0.252680 0.910293 0.324193 O\n0.804066 0.023271 0.261290 O\n0.768883 0.971160 0.434646 O\n0.192549 0.992411 0.587161 O\n0.745333 0.086777 0.658347 O\n0.921554 0.384094 0.671766 O\n0.083433 0.744150 0.823132 O\n0.816962 0.335463 0.322409 O\n0.890796 0.516002 0.177348 O\n0.008025 0.770823 0.084020 O\n0.023105 0.785586 0.434152 O\n0.978105 0.779322 0.259575 O\n0.913901 0.654359 0.660720 O\n0.658445 0.185392 0.823101 O\n0.624487 0.107843 0.176839 O\n0.820270 0.477910 0.820773 O\n0.668871 0.343396 0.967494 O\n0.680706 0.349798 0.469623 O\n0.670916 0.485451 0.321437 O\n0.457691 0.074195 0.668544 O\n0.520637 0.191724 0.325969 O\n0.738977 0.657809 0.159035 O\n0.800251 0.780486 0.762009 O\n0.738184 0.755633 0.933050 O\n0.616614 0.539953 0.670197 O\n0.527542 0.349115 0.820183 O\n0.486554 0.375051 0.177608 O\n0.338743 0.083531 0.157080 O\n0.228562 0.974222 0.933909 O\n0.217690 0.019442 0.762630 O\n0.345610 0.258795 0.662295 O\n0.213659 0.235921 0.433721 O\n0.219541 0.200837 0.258594 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.466819372153567,
"density_atomic": 0.07324875584621945,
"volume": 1201.3855932891165,
"volume_molar": 8.22149221570815,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.90821628,
"energy_per_atom": -7.612593366818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.86221628,
"band_gap": 0.9139,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.434000Z",
"spacegroup": 1
}
]
}