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{
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{
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{
"id": "mp-1234773",
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"structure_string": "Ca1 V8 O8 F8\n1.0\n-4.900790 -0.036611 0.045257\n0.119030 5.053303 -9.580064\n-0.010127 -4.842408 -3.086309\nCa V O F\n1 8 8 8\ndirect\n0.516787 0.868587 0.878726 Ca\n0.478383 0.269056 0.729887 V\n0.502975 0.008123 0.451787 V\n0.536043 0.703357 0.312911 V\n0.492764 0.504433 0.007181 V\n0.977062 0.241317 0.237349 V\n0.012909 0.745639 0.760619 V\n0.986820 0.473569 0.519879 V\n0.026582 0.034252 0.967326 V\n0.803330 0.315686 0.526135 O\n0.800608 0.081918 0.231354 O\n0.657188 0.817401 0.532501 O\n0.709663 0.549941 0.287576 O\n0.309361 0.431997 0.729531 O\n0.349661 0.677890 0.001838 O\n0.143198 0.938186 0.715434 O\n0.202777 0.191142 0.949196 O\n0.809420 0.564588 0.790025 F\n0.859120 0.800498 0.086682 F\n0.670818 0.082124 0.757067 F\n0.694471 0.331761 0.015079 F\n0.295482 0.940049 0.183185 F\n0.299550 0.183991 0.449488 F\n0.181887 0.652968 0.484352 F\n0.197030 0.416528 0.228223 F\n",
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{
"id": "mp-781623",
"created_at": "2022-09-04T14:39:10.267712Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.287823 0.000000 0.000000\n2.323350 5.291010 0.000000\n0.261949 0.176713 22.100697\nLi Mn B O\n5 10 10 30\ndirect\n0.384205 0.051947 0.387634 Li\n0.021127 0.146446 0.812155 Li\n0.985717 0.851094 0.188371 Li\n0.579596 0.652720 0.988471 Li\n0.617343 0.947353 0.612651 Li\n0.521736 0.133174 0.878812 Mn\n0.272074 0.277514 0.523540 Mn\n0.877557 0.066153 0.322250 Mn\n0.328559 0.523689 0.278861 Mn\n0.928936 0.322573 0.077640 Mn\n0.075196 0.668327 0.921177 Mn\n0.672291 0.477678 0.723042 Mn\n0.123214 0.934597 0.678273 Mn\n0.724384 0.723644 0.477207 Mn\n0.478065 0.867250 0.122955 Mn\n0.576217 0.000730 0.747804 B\n0.223658 0.398092 0.654342 B\n0.825798 0.194229 0.450677 B\n0.376564 0.403023 0.145954 B\n0.971628 0.204235 0.944448 B\n0.023840 0.799650 0.052452 B\n0.627674 0.596970 0.856363 B\n0.173708 0.805980 0.549617 B\n0.775263 0.602718 0.346087 B\n0.423983 0.997624 0.252184 B\n0.003834 0.122423 0.401949 O\n0.402981 0.057439 0.796042 O\n0.479802 0.121372 0.301750 O\n0.027115 0.301026 0.668225 O\n0.606901 0.118864 0.457661 O\n0.174323 0.295977 0.932624 O\n0.801269 0.068339 0.743371 O\n0.351851 0.227498 0.105086 O\n0.945759 0.042555 0.898658 O\n0.401542 0.313461 0.606299 O\n0.203050 0.487814 0.193563 O\n0.796215 0.284695 0.991549 O\n0.251171 0.571446 0.694908 O\n0.876350 0.337991 0.495032 O\n0.419238 0.515216 0.867080 O\n0.573466 0.500895 0.131306 O\n0.130022 0.655746 0.505394 O\n0.750637 0.427891 0.305241 O\n0.195822 0.742313 0.003418 O\n0.803464 0.514286 0.808820 O\n0.597373 0.687276 0.393070 O\n0.077962 0.924022 0.102320 O\n0.664207 0.749283 0.902506 O\n0.196691 0.935351 0.256415 O\n0.799343 0.732229 0.057164 O\n0.390889 0.886996 0.541950 O\n0.973076 0.699892 0.332405 O\n0.524473 0.876109 0.697517 O\n0.602283 0.931472 0.203906 O\n0.997072 0.877485 0.598059 O\n",
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],
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"formula_full": "Li5 Mn10 B10 O30",
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{
"id": "mp-759834",
"created_at": "2022-09-04T14:39:10.342545Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.787663 0.000000 0.000000\n4.861149 8.533888 0.000000\n0.135013 0.054948 14.071254\nLi V P O\n10 6 16 58\ndirect\n0.691284 0.083450 0.441077 Li\n0.228372 0.678384 0.438816 Li\n0.095317 0.678142 0.942962 Li\n0.225283 0.089597 0.940264 Li\n0.092164 0.228052 0.440117 Li\n0.777644 0.917147 0.061041 Li\n0.917699 0.304329 0.057793 Li\n0.661830 0.663482 0.888242 Li\n0.768058 0.321905 0.562223 Li\n0.318229 0.908145 0.558099 Li\n0.999720 0.572606 0.743630 V\n0.000321 0.435767 0.250508 V\n0.567386 0.002235 0.250988 V\n0.432148 0.999369 0.747652 V\n0.564261 0.430248 0.756723 V\n0.436851 0.566970 0.244714 V\n0.683991 0.231075 0.160896 P\n0.684127 0.086979 0.659032 P\n0.237402 0.679777 0.656587 P\n0.323186 0.336195 0.871553 P\n0.332590 0.334596 0.370127 P\n0.089291 0.682371 0.157468 P\n0.913829 0.769912 0.340745 P\n0.230801 0.092362 0.158312 P\n0.770362 0.906581 0.841392 P\n0.086146 0.232960 0.658984 P\n0.909766 0.322396 0.842043 P\n0.666506 0.662588 0.628687 P\n0.672308 0.666284 0.127890 P\n0.765471 0.321311 0.343237 P\n0.318265 0.912197 0.339441 P\n0.316615 0.771145 0.839866 P\n0.760654 0.242643 0.434503 O\n0.665332 0.251818 0.663788 O\n0.766860 0.983972 0.931880 O\n0.666241 0.081319 0.163332 O\n0.520478 0.376053 0.176159 O\n0.471930 0.340105 0.828081 O\n0.383599 0.520999 0.672851 O\n0.227577 0.763472 0.922991 O\n0.253699 0.659895 0.160659 O\n0.486156 0.186372 0.333047 O\n0.522425 0.095373 0.681485 O\n0.329933 0.485765 0.330962 O\n0.311301 0.352587 0.976624 O\n0.319260 0.332642 0.475878 O\n0.177051 0.485590 0.824943 O\n0.377594 0.105316 0.177264 O\n0.326212 0.185944 0.834247 O\n0.087291 0.661968 0.664895 O\n0.991042 0.794255 0.244180 O\n0.010502 0.755777 0.424408 O\n0.999993 0.750686 0.067452 O\n0.096457 0.521502 0.179340 O\n0.182267 0.330834 0.327015 O\n0.922021 0.740029 0.835510 O\n0.096837 0.383114 0.677078 O\n0.250374 0.084821 0.658300 O\n0.789731 0.996115 0.750378 O\n0.752455 0.005760 0.568150 O\n0.243449 0.002526 0.429188 O\n0.747647 0.914909 0.341883 O\n0.903139 0.617966 0.322220 O\n0.079376 0.259076 0.166206 O\n0.815628 0.663695 0.674742 O\n0.894486 0.486466 0.823930 O\n0.003942 0.245494 0.929179 O\n0.997233 0.246489 0.569693 O\n0.998498 0.213645 0.750488 O\n0.915651 0.339010 0.339494 O\n0.675190 0.813922 0.163337 O\n0.627569 0.881861 0.824238 O\n0.820467 0.513828 0.170505 O\n0.681970 0.653525 0.021470 O\n0.677045 0.656353 0.523187 O\n0.668921 0.513128 0.671945 O\n0.480109 0.901955 0.320835 O\n0.513931 0.813279 0.665144 O\n0.745019 0.343145 0.842555 O\n0.787009 0.207340 0.256379 O\n0.772264 0.235811 0.076132 O\n0.617661 0.479759 0.326830 O\n0.524083 0.664951 0.170393 O\n0.485384 0.628579 0.827715 O\n0.335572 0.920378 0.838735 O\n0.228027 0.018862 0.067251 O\n0.209786 0.001224 0.249183 O\n0.335004 0.748812 0.339772 O\n0.240233 0.758538 0.565600 O\n0.218755 0.793553 0.743196 O\n",
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"formula_full": "Li10 V6 P16 O58",
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{
"id": "mp-1177603",
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.457888 0.000000 0.000000\n-0.052441 8.867443 0.000000\n-0.365387 -0.152056 12.427692\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003721 0.002231 0.999049 Li\n0.000133 0.897063 0.750626 Li\n0.000799 0.000042 0.500442 Li\n0.006911 0.103805 0.249232 Li\n0.290188 0.194473 0.952835 Li\n0.294223 0.807234 0.450504 Li\n0.498247 0.498560 0.000678 Li\n0.497385 0.602269 0.747308 Li\n0.503048 0.503647 0.500512 Li\n0.502828 0.398384 0.249589 Li\n0.708987 0.194376 0.552624 Li\n0.707462 0.804267 0.049048 Li\n0.210128 0.498172 0.852719 Mn\n0.288684 0.992524 0.142770 Mn\n0.789276 0.499434 0.645426 Mn\n0.790802 0.502429 0.147270 Mn\n0.214381 0.499601 0.356032 V\n0.284116 0.003548 0.640974 V\n0.715281 0.002693 0.858009 V\n0.716507 0.998291 0.359236 V\n0.999177 0.199856 0.750979 P\n0.004853 0.799136 0.249945 P\n0.155267 0.646088 0.603247 P\n0.152288 0.355523 0.106343 P\n0.347978 0.851998 0.894875 P\n0.348932 0.148808 0.397000 P\n0.500152 0.293938 0.750603 P\n0.505066 0.704594 0.250551 P\n0.647055 0.853903 0.602108 P\n0.646847 0.145170 0.105021 P\n0.846535 0.643974 0.893188 P\n0.842844 0.354909 0.397265 P\n0.017712 0.588673 0.893976 O\n0.012665 0.410890 0.395183 O\n0.070767 0.088195 0.666604 O\n0.078526 0.907445 0.164565 O\n0.125624 0.295655 0.812767 O\n0.127161 0.702881 0.309952 O\n0.143725 0.821785 0.588182 O\n0.135808 0.179693 0.093279 O\n0.252972 0.599315 0.702614 O\n0.249146 0.938573 0.979432 O\n0.250116 0.591698 0.504099 O\n0.242696 0.404170 0.211287 O\n0.251037 0.064635 0.482788 O\n0.276027 0.902583 0.785648 O\n0.254606 0.408105 0.012600 O\n0.272026 0.096978 0.288692 O\n0.347003 0.676881 0.906103 O\n0.348014 0.323561 0.410765 O\n0.381419 0.198244 0.685525 O\n0.387868 0.795704 0.182769 O\n0.423346 0.402949 0.835595 O\n0.431690 0.597032 0.334400 O\n0.471143 0.901237 0.589142 O\n0.467405 0.103697 0.092591 O\n0.526294 0.892466 0.908443 O\n0.526491 0.108179 0.408625 O\n0.576544 0.399931 0.665736 O\n0.582577 0.596654 0.164891 O\n0.615136 0.197817 0.816168 O\n0.619810 0.804994 0.315244 O\n0.641755 0.681332 0.588712 O\n0.646533 0.318841 0.092831 O\n0.722670 0.904633 0.712029 O\n0.746272 0.590895 0.988233 O\n0.721449 0.093631 0.212866 O\n0.747866 0.939507 0.518405 O\n0.754940 0.595424 0.788724 O\n0.747473 0.410328 0.496059 O\n0.743731 0.059849 0.018383 O\n0.746963 0.401413 0.296337 O\n0.858006 0.820595 0.906084 O\n0.854097 0.179331 0.411262 O\n0.873409 0.287236 0.688723 O\n0.876447 0.710762 0.185394 O\n0.932959 0.090521 0.837570 O\n0.935403 0.910962 0.334650 O\n0.983481 0.590336 0.604980 O\n0.981093 0.412845 0.105089 O\n",
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"formula_full": "Li12 Mn4 V4 P12 O48",
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"created_at": "2022-09-04T14:39:10.579171Z",
"structure_string": "V30 O75\n1.0\n11.693253 0.085706 -0.214903\n0.065072 12.670527 -0.362477\n-0.212667 -0.343310 12.309184\nV O\n30 75\ndirect\n0.035496 0.801314 0.149037 V\n0.943213 0.819400 0.651749 V\n0.041242 0.149658 0.127922 V\n0.928795 0.167083 0.375097 V\n0.914412 0.106317 0.861408 V\n0.071804 0.726828 0.894211 V\n0.979552 0.500827 0.945119 V\n0.394107 0.752198 0.191044 V\n0.663053 0.481443 0.646924 V\n0.194235 0.550817 0.217168 V\n0.646083 0.127823 0.440001 V\n0.316905 0.910598 0.409189 V\n0.308083 0.875608 0.879772 V\n0.522633 0.141429 0.814662 V\n0.737154 0.731528 0.595494 V\n0.074617 0.152963 0.639567 V\n0.122462 0.787797 0.355677 V\n0.274852 0.141075 0.977363 V\n0.359349 0.542861 0.461674 V\n0.695107 0.292225 0.830175 V\n0.398130 0.497164 0.783432 V\n0.543981 0.942031 0.605561 V\n0.475264 0.288671 0.428665 V\n0.960888 0.400588 0.237031 V\n0.681270 0.542980 0.953819 V\n0.251454 0.355639 0.563998 V\n0.632675 0.701622 0.313723 V\n0.566111 0.779392 0.978418 V\n0.418793 0.552107 0.027702 V\n0.380713 0.343655 0.161042 V\n0.187171 0.332229 0.445356 O\n0.182407 0.123901 0.111517 O\n0.742153 0.711490 0.235657 O\n0.986516 0.747999 0.010649 O\n0.677382 0.455261 0.517955 O\n0.686128 0.384986 0.933868 O\n0.354791 0.239487 0.063152 O\n0.891848 0.705727 0.573441 O\n0.516456 0.797837 0.268337 O\n0.965963 0.105948 0.008691 O\n0.836597 0.537534 0.915088 O\n0.277320 0.995232 0.955621 O\n0.319193 0.511475 0.931434 O\n0.255172 0.410345 0.187514 O\n0.528186 0.018113 0.727604 O\n0.553498 0.251694 0.745221 O\n0.261935 0.498376 0.557652 O\n0.671781 0.690887 0.928044 O\n0.483325 0.695942 0.064422 O\n0.321626 0.616321 0.147022 O\n0.968904 0.490620 0.099837 O\n0.169029 0.194138 0.912659 O\n0.168823 0.908875 0.434782 O\n0.263747 0.568718 0.345081 O\n0.084184 0.525983 0.077904 O\n0.211864 0.769061 0.921942 O\n0.319116 0.392964 0.722933 O\n0.943224 0.296262 0.352479 O\n0.799615 0.853878 0.672986 O\n0.342528 0.606884 0.745419 O\n0.838412 0.220821 0.835147 O\n0.068723 0.592631 0.864474 O\n0.455126 0.833934 0.887368 O\n0.107132 0.308095 0.620000 O\n0.088961 0.705529 0.442579 O\n0.636879 0.015416 0.526345 O\n0.340011 0.004313 0.330594 O\n0.827652 0.435527 0.239929 O\n0.567958 0.588056 0.288186 O\n0.710360 0.624762 0.671508 O\n0.679938 0.544655 0.083301 O\n0.736185 0.383706 0.719928 O\n0.055478 0.496411 0.286865 O\n0.109022 0.272951 0.728779 O\n0.827523 0.008457 0.849669 O\n0.343437 0.850916 0.127239 O\n0.994011 0.103516 0.258790 O\n0.443054 0.294215 0.278827 O\n0.999976 0.905356 0.578546 O\n0.131337 0.707864 0.210970 O\n0.420759 0.652243 0.504374 O\n0.378401 0.265595 0.529984 O\n0.297103 0.786219 0.328518 O\n0.529900 0.130663 0.358688 O\n0.989342 0.835258 0.284918 O\n0.390723 0.147531 0.874367 O\n0.008645 0.085243 0.746069 O\n0.688373 0.720314 0.462676 O\n0.986647 0.142486 0.502893 O\n0.468006 0.433276 0.104938 O\n0.275727 0.894410 0.754240 O\n0.619411 0.248716 0.505105 O\n0.519969 0.483921 0.684826 O\n0.196254 0.097144 0.615448 O\n0.634141 0.156445 0.904423 O\n0.017655 0.283999 0.146406 O\n0.109203 0.902608 0.121867 O\n0.780012 0.130406 0.370660 O\n0.415338 0.922529 0.530112 O\n0.454557 0.435958 0.435670 O\n0.597118 0.821307 0.630777 O\n0.623512 0.876083 0.050421 O\n0.001052 0.383545 0.894759 O\n0.527182 0.528597 0.907520 O\n0.020308 0.792832 0.783045 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4869345103490033,
"density_atomic": 0.05764058049911642,
"volume": 1821.6332849321245,
"volume_molar": 10.447744814249942,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -830.31223845,
"energy_per_atom": -7.9077356042857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.23723845,
"band_gap": 0.9358,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.915000Z",
"spacegroup": 1
}
]
}