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{
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"structure_string": "Li8 Mn8 F32\n1.0\n-6.014279 0.000000 0.000000\n2.993028 9.729325 0.000000\n3.006848 -0.001027 -9.732461\nLi Mn F\n8 8 32\ndirect\n0.877247 0.749175 0.001394 Li\n0.873073 0.249908 0.501894 Li\n0.371303 0.999906 0.248452 Li\n0.121674 0.503080 0.250071 Li\n0.874606 0.495602 0.748419 Li\n0.627243 0.002823 0.749738 Li\n0.133086 0.753659 0.496057 Li\n0.121796 0.250517 0.996596 Li\n0.636950 0.255199 0.999277 Mn\n0.365102 0.501243 0.746164 Mn\n0.881397 0.000983 0.246644 Mn\n0.623423 0.754591 0.501113 Mn\n0.379504 0.244784 0.500057 Mn\n0.116663 0.998988 0.755495 Mn\n0.635593 0.499708 0.255268 Mn\n0.363260 0.744920 0.000214 Mn\n0.493229 0.342463 0.097333 F\n0.861868 0.600427 0.165439 F\n0.867334 0.411239 0.352826 F\n0.651428 0.100077 0.160322 F\n0.900515 0.099034 0.665057 F\n0.956066 0.353254 0.087178 F\n0.049645 0.159308 0.402206 F\n0.239542 0.344227 0.588265 F\n0.308795 0.154983 0.913398 F\n0.491947 0.852598 0.590764 F\n0.233842 0.835059 0.098683 F\n0.306179 0.665730 0.400886 F\n0.103050 0.090515 0.149273 F\n0.607696 0.414961 0.845525 F\n0.344583 0.086644 0.655677 F\n0.606513 0.598601 0.658873 F\n0.394561 0.402032 0.342609 F\n0.654420 0.914434 0.347145 F\n0.394294 0.587276 0.156742 F\n0.894801 0.910532 0.853100 F\n0.695814 0.334298 0.600142 F\n0.762794 0.165245 0.898541 F\n0.512353 0.147522 0.410719 F\n0.689342 0.845263 0.089403 F\n0.763347 0.654872 0.413492 F\n0.953105 0.840699 0.598683 F\n0.045941 0.647343 0.909313 F\n0.098819 0.901206 0.336370 F\n0.349751 0.902388 0.843143 F\n0.133206 0.588449 0.647523 F\n0.140645 0.401205 0.837317 F\n0.512253 0.658857 0.903968 F\n",
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{
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"structure_string": "U8 Bi2 O19\n1.0\n-3.835038 0.000000 0.000000\n-0.000233 -3.834677 0.000000\n-0.030352 -0.010962 27.476313\nU Bi O\n8 2 19\ndirect\n0.997259 0.001642 0.799379 U\n0.501260 0.503875 0.699193 U\n0.999545 0.003133 0.599634 U\n0.499415 0.500624 0.499847 U\n0.000152 0.998108 0.399833 U\n0.499045 0.498868 0.300007 U\n0.999590 0.000333 0.200420 U\n0.502084 0.498716 0.100263 U\n0.004064 0.996402 0.998337 Bi\n0.491019 0.498286 0.901055 Bi\n0.500377 0.004276 0.648897 O\n0.998427 0.502771 0.549877 O\n0.500737 0.998990 0.449797 O\n0.999305 0.497338 0.349934 O\n0.498541 0.999872 0.250664 O\n0.001229 0.500151 0.152476 O\n0.501258 0.000107 0.152584 O\n0.502927 0.996739 0.056832 O\n0.003414 0.496441 0.057753 O\n0.492936 0.998735 0.842500 O\n0.503986 0.997654 0.949411 O\n0.992634 0.499812 0.842596 O\n0.001355 0.503679 0.747526 O\n0.501299 0.003971 0.746908 O\n0.000670 0.504287 0.649281 O\n0.498472 0.001986 0.549694 O\n0.000587 0.498578 0.449866 O\n0.500070 0.998036 0.349978 O\n0.998480 0.500276 0.250586 O\n",
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{
"id": "mp-1076886",
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"structure_string": "K20 Na12 Nb20 W12 O80\n1.0\n0.000780 0.003630 11.594769\n11.850302 -0.016793 0.000721\n-5.948538 15.610812 -5.793729\nK Na Nb W O\n20 12 20 12 80\ndirect\n0.301745 0.066106 0.110262 K\n0.304934 0.566630 0.107596 K\n0.798837 0.061290 0.103440 K\n0.809730 0.563345 0.114281 K\n0.819739 0.575168 0.620342 K\n0.206567 0.935885 0.396267 K\n0.193644 0.928596 0.878559 K\n0.698458 0.439986 0.393294 K\n0.684736 0.422647 0.886199 K\n0.696236 0.936833 0.388268 K\n0.692193 0.923469 0.877841 K\n0.047581 0.288394 0.105590 K\n0.059805 0.791480 0.106799 K\n0.553681 0.299494 0.113548 K\n0.559688 0.795675 0.112246 K\n0.449280 0.207312 0.391814 K\n0.452077 0.713885 0.397693 K\n0.447874 0.701480 0.879503 K\n0.951815 0.701531 0.387990 K\n0.944073 0.701158 0.879000 K\n0.298974 0.074715 0.604327 Na\n0.312916 0.569900 0.610090 Na\n0.800159 0.077771 0.603136 Na\n0.211439 0.441032 0.409909 Na\n0.197087 0.426466 0.895641 Na\n0.044654 0.279704 0.606600 Na\n0.061993 0.792515 0.608784 Na\n0.551666 0.278663 0.595791 Na\n0.551896 0.791352 0.607496 Na\n0.440541 0.216789 0.895854 Na\n0.952912 0.220900 0.407396 Na\n0.944554 0.219045 0.897028 Na\n0.007084 0.002585 0.504062 Nb\n0.011084 0.502378 0.504862 Nb\n0.254685 0.252900 0.504570 Nb\n0.762695 0.756346 0.506366 Nb\n0.090952 0.084285 0.253731 Nb\n0.084015 0.085403 0.746638 Nb\n0.140472 0.576031 0.253436 Nb\n0.131266 0.565519 0.748413 Nb\n0.621150 0.095094 0.250283 Nb\n0.581378 0.078319 0.745772 Nb\n0.607907 0.597201 0.252354 Nb\n0.624723 0.566427 0.743754 Nb\n0.339061 0.420988 0.254893 Nb\n0.336729 0.411462 0.746589 Nb\n0.361429 0.909564 0.251047 Nb\n0.370108 0.926292 0.744979 Nb\n0.872092 0.400793 0.252383 Nb\n0.837553 0.409612 0.746071 Nb\n0.892338 0.927683 0.252592 Nb\n0.874968 0.935837 0.747734 Nb\n0.998857 0.996165 0.994696 W\n0.999077 0.496467 0.995137 W\n0.499533 0.997929 0.995052 W\n0.509225 0.005547 0.508850 W\n0.498761 0.497912 0.996051 W\n0.510711 0.506029 0.507011 W\n0.247048 0.247032 0.995405 W\n0.251628 0.746693 0.993770 W\n0.259818 0.752847 0.506487 W\n0.746420 0.244220 0.995240 W\n0.759387 0.254043 0.504409 W\n0.753169 0.746277 0.997270 W\n0.128318 0.129993 0.497218 O\n0.117380 0.119972 0.987577 O\n0.126749 0.615721 0.496788 O\n0.120007 0.612270 0.981094 O\n0.627248 0.121919 0.499308 O\n0.616925 0.118071 0.986329 O\n0.633811 0.633506 0.503072 O\n0.623610 0.619216 0.991202 O\n0.122910 0.371919 0.996024 O\n0.139325 0.378003 0.508344 O\n0.128323 0.875833 0.000666 O\n0.132783 0.890792 0.516283 O\n0.624677 0.373275 0.004584 O\n0.635355 0.388000 0.517448 O\n0.629144 0.874057 0.002730 O\n0.644428 0.884333 0.519100 O\n0.376521 0.128911 0.500426 O\n0.370522 0.121063 0.987811 O\n0.378722 0.616690 0.497625 O\n0.369471 0.616665 0.985685 O\n0.884809 0.117282 0.492707 O\n0.868988 0.115868 0.983900 O\n0.883237 0.630897 0.501180 O\n0.873631 0.619171 0.992263 O\n0.374626 0.375673 0.001084 O\n0.384013 0.380878 0.514550 O\n0.379323 0.877498 0.003204 O\n0.393895 0.892031 0.523649 O\n0.877875 0.374537 0.004144 O\n0.900403 0.387015 0.515684 O\n0.878082 0.874064 0.000872 O\n0.883884 0.879917 0.509778 O\n0.059187 0.074452 0.138349 O\n0.063261 0.096875 0.637622 O\n0.087117 0.578869 0.139671 O\n0.094547 0.594368 0.644202 O\n0.571757 0.083711 0.132578 O\n0.569020 0.103424 0.643700 O\n0.571065 0.578581 0.134813 O\n0.590976 0.607612 0.645724 O\n0.436497 0.421085 0.365355 O\n0.426104 0.412242 0.858250 O\n0.440319 0.923222 0.368186 O\n0.433454 0.913296 0.854112 O\n0.939638 0.409194 0.369871 O\n0.915305 0.407764 0.858320 O\n0.953978 0.910724 0.361143 O\n0.937470 0.914705 0.854310 O\n0.309549 0.313173 0.140103 O\n0.311542 0.291956 0.636478 O\n0.318255 0.807886 0.131877 O\n0.337210 0.788881 0.644867 O\n0.820171 0.296736 0.134491 O\n0.830971 0.291099 0.641036 O\n0.838750 0.807452 0.140614 O\n0.851214 0.807090 0.643977 O\n0.188054 0.197876 0.365412 O\n0.179284 0.192985 0.857851 O\n0.197962 0.700818 0.362131 O\n0.193598 0.693728 0.854444 O\n0.694139 0.205949 0.364967 O\n0.672772 0.184395 0.858395 O\n0.692447 0.699258 0.372200 O\n0.686493 0.684292 0.855707 O\n0.461225 0.045450 0.251143 O\n0.408862 0.092385 0.746592 O\n0.451741 0.550056 0.253800 O\n0.452199 0.526476 0.735982 O\n0.927114 0.102636 0.265183 O\n0.911811 0.101650 0.748683 O\n0.974131 0.528904 0.252186 O\n0.965807 0.525585 0.747808 O\n0.175221 0.413872 0.265683 O\n0.165477 0.398840 0.747277 O\n0.200873 0.952022 0.252754 O\n0.195058 0.955297 0.733864 O\n0.720879 0.472955 0.255674 O\n0.659021 0.397379 0.731512 O\n0.725220 0.968486 0.251255 O\n0.699451 0.954169 0.735027 O\n",
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{
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{
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{
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"structure_string": "Hf23 Se25\n1.0\n7.940035 0.000000 0.000000\n-1.677564 7.839158 0.000000\n-0.057630 -2.305508 15.681148\nHf Se\n23 25\ndirect\n0.283327 0.931548 0.919775 Hf\n0.849792 0.734204 0.881163 Hf\n0.094244 0.941457 0.721420 Hf\n0.405721 0.534403 0.836554 Hf\n0.719079 0.129204 0.964619 Hf\n0.640517 0.729896 0.680448 Hf\n0.972526 0.336895 0.794816 Hf\n0.207229 0.533423 0.640137 Hf\n0.522383 0.132098 0.758429 Hf\n0.438701 0.729096 0.484343 Hf\n0.765539 0.333656 0.598884 Hf\n0.692433 0.937972 0.317039 Hf\n0.003919 0.531492 0.439592 Hf\n0.331376 0.129785 0.562937 Hf\n0.570174 0.334709 0.401994 Hf\n0.246822 0.734618 0.278851 Hf\n0.806365 0.535036 0.238425 Hf\n0.124495 0.133393 0.356293 Hf\n0.488251 0.933867 0.119687 Hf\n0.046202 0.733057 0.077726 Hf\n0.370848 0.337160 0.201351 Hf\n0.921928 0.129822 0.161352 Hf\n0.610709 0.528944 0.044291 Hf\n0.558083 0.792634 0.959943 Se\n0.120514 0.597122 0.920689 Se\n0.359339 0.801192 0.760223 Se\n0.681124 0.398084 0.880946 Se\n0.001815 0.003574 0.999690 Se\n0.919283 0.606170 0.719216 Se\n0.240676 0.201967 0.843483 Se\n0.152418 0.798686 0.559245 Se\n0.480338 0.398937 0.679339 Se\n0.801797 0.003124 0.800629 Se\n0.036700 0.197667 0.636760 Se\n0.722470 0.604021 0.520064 Se\n0.960560 0.799100 0.361569 Se\n0.606495 0.000582 0.599467 Se\n0.277403 0.393047 0.479473 Se\n0.841068 0.197034 0.441666 Se\n0.521711 0.605547 0.322696 Se\n0.760834 0.798918 0.159278 Se\n0.080930 0.400615 0.278254 Se\n0.400893 0.999049 0.400739 Se\n0.639104 0.202666 0.240924 Se\n0.317451 0.599486 0.118929 Se\n0.887162 0.400297 0.079198 Se\n0.200484 0.002906 0.198129 Se\n0.432085 0.198498 0.039324 Se\n",
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{
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{
"id": "mp-1099978",
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{
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"structure_string": "Cu9 Se8\n1.0\n-3.869760 0.000000 0.000000\n1.933182 3.395040 0.000000\n-0.098821 -2.130132 -26.182743\nCu Se\n9 8\ndirect\n0.272295 0.640642 0.031993 Cu\n0.725286 0.281643 0.153195 Cu\n0.370123 0.630299 0.218543 Cu\n0.751228 0.252548 0.343339 Cu\n0.125132 0.878393 0.465453 Cu\n0.499912 0.503891 0.590111 Cu\n0.874238 0.128936 0.714753 Cu\n0.248286 0.752210 0.838282 Cu\n0.596797 0.361918 0.957886 Cu\n0.938398 0.002120 0.995695 Se\n0.382863 0.633172 0.121956 Se\n0.712512 0.278520 0.250455 Se\n0.466469 0.528743 0.498195 Se\n0.091616 0.903296 0.373624 Se\n0.841222 0.154409 0.622713 Se\n0.215343 0.779573 0.746470 Se\n0.587905 0.402061 0.868210 Se\n",
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{
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{
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"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.408419 -0.129849 -0.011749\n0.092863 4.936990 -6.136398\n-0.123401 -5.071140 -3.167855\nMg Mn O F\n1 6 4 8\ndirect\n0.989548 0.519690 0.017791 Mg\n0.501731 0.001962 0.502292 Mn\n0.531494 0.685469 0.145746 Mn\n0.511328 0.321115 0.862209 Mn\n0.917533 0.705304 0.610738 Mn\n0.073993 0.298626 0.416308 Mn\n0.995562 0.987277 0.001505 Mn\n0.848215 0.745911 0.953495 O\n0.635385 0.777933 0.442581 O\n0.653714 0.462895 0.138001 O\n0.367981 0.221622 0.561631 O\n0.878449 0.429067 0.694139 F\n0.817887 0.094651 0.321138 F\n0.702840 0.079635 0.804563 F\n0.316410 0.576588 0.884312 F\n0.334642 0.910540 0.174961 F\n0.123750 0.564547 0.333103 F\n0.134364 0.264716 0.047077 F\n0.192948 0.910783 0.671744 F\n",
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"density_atomic": 0.07517315631684406,
"volume": 252.7497970142125,
"volume_molar": 8.011025550952715,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -141.2144823,
"energy_per_atom": -7.43234117368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.7624823,
"band_gap": 0.3792999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0022736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.285000Z",
"spacegroup": 1
}
]
}