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{
"id": "mp-760278",
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"structure_string": "Li8 V6 P16 O58\n1.0\n-9.736980 0.000000 0.000000\n4.830919 8.490222 0.000000\n-0.041537 -0.121612 -14.184397\nLi V P O\n8 6 16 58\ndirect\n0.771260 0.084959 0.440711 Li\n0.916482 0.687960 0.441179 Li\n0.765471 0.666390 0.938892 Li\n0.330718 0.096380 0.940770 Li\n0.315384 0.222248 0.447275 Li\n0.230598 0.333502 0.054447 Li\n0.090405 0.319096 0.565337 Li\n0.960392 0.987411 0.997647 Li\n0.570497 0.569479 0.746476 V\n0.435242 0.434689 0.250918 V\n0.567515 0.999291 0.247116 V\n0.435464 0.998988 0.750975 V\n0.993712 0.431455 0.756630 V\n0.006277 0.569313 0.245637 V\n0.916729 0.222603 0.162063 P\n0.771015 0.087003 0.657559 P\n0.915960 0.681812 0.656114 P\n0.660826 0.333043 0.870389 P\n0.671913 0.336884 0.368337 P\n0.772014 0.684296 0.156606 P\n0.685396 0.772071 0.339104 P\n0.313382 0.087321 0.154605 P\n0.696190 0.916479 0.840332 P\n0.319796 0.227274 0.660917 P\n0.230685 0.318996 0.840448 P\n0.331317 0.663342 0.632090 P\n0.335273 0.662180 0.130647 P\n0.089221 0.320465 0.345248 P\n0.228954 0.916065 0.336196 P\n0.083854 0.779731 0.839395 P\n0.004299 0.246963 0.435547 O\n0.918290 0.252782 0.664449 O\n0.798877 0.996787 0.922632 O\n0.744928 0.087114 0.166520 O\n0.919078 0.382878 0.172088 O\n0.802659 0.323548 0.828573 O\n0.906030 0.522284 0.678930 O\n0.991759 0.799147 0.917554 O\n0.913990 0.654930 0.169615 O\n0.672684 0.186737 0.331642 O\n0.619367 0.098064 0.682190 O\n0.821408 0.484532 0.326397 O\n0.648405 0.337536 0.974846 O\n0.662414 0.346079 0.472723 O\n0.670692 0.487960 0.827769 O\n0.470858 0.091658 0.169551 O\n0.505023 0.185302 0.829277 O\n0.745638 0.658175 0.669020 O\n0.786422 0.796941 0.242532 O\n0.769323 0.756703 0.420901 O\n0.781670 0.761172 0.064635 O\n0.615839 0.526821 0.172698 O\n0.520874 0.336315 0.322448 O\n0.657826 0.740652 0.836311 O\n0.480129 0.379657 0.677763 O\n0.342413 0.082205 0.665262 O\n0.789004 0.989445 0.742614 O\n0.755884 0.008625 0.565197 O\n0.231751 0.008907 0.419920 O\n0.663921 0.918244 0.340167 O\n0.521973 0.620439 0.320028 O\n0.336491 0.258273 0.168172 O\n0.479495 0.659813 0.677934 O\n0.386126 0.473837 0.826530 O\n0.228235 0.232594 0.928234 O\n0.241651 0.238135 0.572323 O\n0.208514 0.208498 0.749460 O\n0.257425 0.339002 0.343131 O\n0.481931 0.805797 0.171384 O\n0.539895 0.922909 0.831649 O\n0.324218 0.506718 0.175415 O\n0.318931 0.638128 0.027134 O\n0.343407 0.673323 0.528227 O\n0.183011 0.514966 0.669484 O\n0.383149 0.909684 0.320250 O\n0.340173 0.814114 0.682484 O\n0.088561 0.346993 0.835529 O\n0.995283 0.204819 0.259047 O\n0.006831 0.209713 0.080729 O\n0.097985 0.479226 0.323954 O\n0.186497 0.666711 0.176045 O\n0.082851 0.622798 0.833023 O\n0.258225 0.920351 0.839452 O\n0.231018 0.022994 0.063287 O\n0.200013 0.989578 0.240972 O\n0.085117 0.744906 0.336484 O\n0.987684 0.748499 0.564237 O\n0.014640 0.801238 0.739888 O\n",
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"formula_full": "Li8 V6 P16 O58",
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{
"id": "mp-759990",
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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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{
"id": "mp-677724",
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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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"updated_at": "2021-11-28T01:34:43.264000Z",
"spacegroup": 1
},
{
"id": "mp-1341349",
"created_at": "2022-09-04T14:39:11.877975Z",
"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",
"nsites": 17,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 5.8101191944405,
"density_atomic": 0.04942024019458648,
"volume": 343.9886154552156,
"volume_molar": 12.185575659463646,
"formula_full": "Cu9 Se8",
"formula_reduced": "Cu9Se8",
"formula_anonymous": "A8B9",
"energy": -69.97437687,
"energy_per_atom": -4.116139815882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.19837687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0605114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.942000Z",
"spacegroup": 1
},
{
"id": "mp-683041",
"created_at": "2022-09-04T14:39:12.043904Z",
"structure_string": "K4 Pd6 Se8\n1.0\n0.000000 5.609296 13.474988\n3.215515 0.000000 13.474988\n3.215515 5.609296 0.000000\nK Pd Se\n4 6 8\ndirect\n0.546420 0.556684 0.707372 K\n0.700574 0.699821 0.548368 K\n0.451322 0.448577 0.303226 K\n0.295136 0.305981 0.456411 K\n0.115082 0.132958 0.629975 Pd\n0.368959 0.377918 0.884982 Pd\n0.867170 0.883623 0.376644 Pd\n0.883230 0.865889 0.870384 Pd\n0.118712 0.133409 0.127894 Pd\n0.628921 0.625756 0.126703 Pd\n0.760710 0.108419 0.653966 Se\n0.105020 0.770272 0.971722 Se\n0.651263 0.977819 0.771137 Se\n0.016744 0.356000 0.895676 Se\n0.242167 0.885121 0.349140 Se\n0.980570 0.644904 0.108322 Se\n0.352208 0.022159 0.238458 Se\n0.884547 0.242123 0.024449 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 4.873398960041949,
"density_atomic": 0.037030128945570666,
"volume": 486.0906648868977,
"volume_molar": 16.262813367060488,
"formula_full": "K4 Pd6 Se8",
"formula_reduced": "K2Pd3Se4",
"formula_anonymous": "A2B3C4",
"energy": -79.85323998,
"energy_per_atom": -4.43629111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.07723998,
"band_gap": 0.7342000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.369000Z",
"spacegroup": 1
}
]
}