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{
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{
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{
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"structure_string": "Ti45 Se16\n1.0\n-3.465363 0.000000 0.000000\n-0.001660 -16.459682 0.000000\n1.732748 0.486975 17.695421\nTi Se\n45 16\ndirect\n0.272082 0.656358 0.455962 Ti\n0.658624 0.067535 0.684993 Ti\n0.648011 0.469707 0.712332 Ti\n0.622681 0.667259 0.756891 Ti\n0.440853 0.559343 0.119066 Ti\n0.358548 0.529932 0.286922 Ti\n0.381169 0.332104 0.243489 Ti\n0.473383 0.368279 0.057730 Ti\n0.567851 0.834275 0.865825 Ti\n0.965648 0.044792 0.073513 Ti\n0.733436 0.342036 0.543947 Ti\n0.561692 0.441128 0.881158 Ti\n0.697818 0.900118 0.599003 Ti\n0.134378 0.933780 0.731538 Ti\n0.740246 0.139118 0.526514 Ti\n0.302717 0.099196 0.401014 Ti\n0.782087 0.980298 0.438033 Ti\n0.184938 0.748635 0.627212 Ti\n0.782024 0.514378 0.440993 Ti\n0.183947 0.204470 0.640201 Ti\n0.262028 0.860233 0.473467 Ti\n0.994819 0.203735 0.013850 Ti\n0.092357 0.124944 0.821367 Ti\n0.000769 0.499879 0.000331 Ti\n0.897653 0.663612 0.206094 Ti\n0.912761 0.874737 0.178919 Ti\n0.915658 0.449336 0.172496 Ti\n0.088223 0.550570 0.827033 Ti\n0.523201 0.091178 0.957610 Ti\n0.435002 0.165525 0.134262 Ti\n0.528904 0.631291 0.942244 Ti\n0.554731 0.246124 0.895282 Ti\n0.293221 0.385351 0.420386 Ti\n0.106672 0.336677 0.793884 Ti\n0.821458 0.794294 0.360025 Ti\n0.447315 0.753890 0.104874 Ti\n0.007373 0.796470 0.986483 Ti\n0.868313 0.065308 0.269831 Ti\n0.711706 0.613710 0.579351 Ti\n0.223617 0.484524 0.559096 Ti\n0.344974 0.931235 0.316147 Ti\n0.218809 0.019393 0.562800 Ti\n0.480250 0.908665 0.043560 Ti\n0.817958 0.250550 0.372250 Ti\n0.038417 0.954958 0.927605 Ti\n0.029395 0.349759 0.945995 Se\n0.179616 0.363606 0.652830 Se\n0.376481 0.781498 0.250109 Se\n0.638736 0.815648 0.721021 Se\n0.972623 0.650420 0.053828 Se\n0.263599 0.241677 0.481479 Se\n0.589437 0.002119 0.825139 Se\n0.070873 0.711127 0.859493 Se\n0.364239 0.183455 0.278904 Se\n0.161505 0.584619 0.681456 Se\n0.843720 0.415266 0.318248 Se\n0.628981 0.218121 0.750081 Se\n0.827394 0.635320 0.346988 Se\n0.739463 0.757354 0.517927 Se\n0.414655 0.997287 0.176193 Se\n0.932009 0.288772 0.140847 Se\n",
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{
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"created_at": "2022-09-04T14:39:23.266905Z",
"structure_string": "Ti45 Se16\n1.0\n3.449992 -0.000118 -0.326032\n-0.045779 16.452829 -0.472733\n-0.059462 0.023887 17.786593\nTi Se\n45 16\ndirect\n0.272082 0.343642 0.544038 Ti\n0.658624 0.932465 0.315007 Ti\n0.648011 0.530293 0.287668 Ti\n0.622681 0.332741 0.243109 Ti\n0.440853 0.440657 0.880934 Ti\n0.358548 0.470068 0.713078 Ti\n0.381169 0.667896 0.756511 Ti\n0.473383 0.631721 0.942270 Ti\n0.567851 0.165725 0.134175 Ti\n0.965648 0.955208 0.926487 Ti\n0.733436 0.657964 0.456053 Ti\n0.561692 0.558872 0.118842 Ti\n0.697818 0.099882 0.400997 Ti\n0.134378 0.066220 0.268462 Ti\n0.740246 0.860882 0.473486 Ti\n0.302717 0.900804 0.598986 Ti\n0.782087 0.019702 0.561967 Ti\n0.184938 0.251365 0.372788 Ti\n0.782024 0.485622 0.559007 Ti\n0.183947 0.795530 0.359799 Ti\n0.262028 0.139767 0.526533 Ti\n0.994819 0.796265 0.986150 Ti\n0.092357 0.875056 0.178633 Ti\n0.000769 0.500121 0.999669 Ti\n0.897653 0.336388 0.793906 Ti\n0.912761 0.125263 0.821081 Ti\n0.915658 0.550664 0.827504 Ti\n0.088223 0.449430 0.172967 Ti\n0.523201 0.908822 0.042390 Ti\n0.435002 0.834475 0.865738 Ti\n0.528904 0.368709 0.057756 Ti\n0.554731 0.753876 0.104718 Ti\n0.293221 0.614649 0.579614 Ti\n0.106672 0.663323 0.206116 Ti\n0.821458 0.205706 0.639975 Ti\n0.447315 0.246110 0.895126 Ti\n0.007373 0.203530 0.013517 Ti\n0.868313 0.934692 0.730169 Ti\n0.711706 0.386290 0.420649 Ti\n0.223617 0.515476 0.440904 Ti\n0.344974 0.068765 0.683853 Ti\n0.218809 0.980607 0.437200 Ti\n0.480250 0.091335 0.956440 Ti\n0.817958 0.749450 0.627750 Ti\n0.038417 0.045042 0.072395 Ti\n0.029395 0.650241 0.054005 Se\n0.179616 0.636394 0.347170 Se\n0.376481 0.218502 0.749891 Se\n0.638736 0.184352 0.278979 Se\n0.972623 0.349580 0.946172 Se\n0.263599 0.758323 0.518521 Se\n0.589437 0.997881 0.174861 Se\n0.070873 0.288873 0.140507 Se\n0.364239 0.816545 0.721096 Se\n0.161505 0.415381 0.318544 Se\n0.843720 0.584734 0.681752 Se\n0.628981 0.781879 0.249919 Se\n0.827394 0.364680 0.653012 Se\n0.739463 0.242646 0.482073 Se\n0.414655 0.002713 0.823807 Se\n0.932009 0.711228 0.859153 Se\n",
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{
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{
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"updated_at": "2021-11-28T01:37:28.032000Z",
"spacegroup": 64
},
{
"id": "mp-1185524",
"created_at": "2022-09-04T14:45:14.304776Z",
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0.737103 O\n0.125001 0.008023 0.737469 O\n0.125001 0.241977 0.737469 O\n0.375549 0.491681 0.763463 O\n0.375549 0.758320 0.763463 O\n0.874452 0.491681 0.763463 O\n0.874452 0.758320 0.763463 O\n0.376425 0.256409 0.766567 O\n0.376425 0.993592 0.766567 O\n0.873577 0.256409 0.766567 O\n0.873577 0.993592 0.766567 O\n0.000346 0.125001 0.973070 O\n0.249655 0.125000 0.973070 O\n0.507855 0.125001 0.981902 O\n0.742145 0.125000 0.981902 O\n0.008033 0.625001 0.986524 O\n0.241967 0.625001 0.986524 O\n0.507789 0.625001 0.987395 O\n0.742212 0.625001 0.987395 O\n",
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{
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"formula_full": "Nb40 N17 O17",
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"spacegroup": 160
},
{
"id": "mp-705870",
"created_at": "2022-09-04T14:44:56.781424Z",
"structure_string": "La17 Mn17 O54\n1.0\n7.863668 0.000000 0.000000\n3.801808 8.732861 0.000000\n3.796115 3.385876 15.864771\nLa Mn O\n17 17 54\ndirect\n0.598433 0.267152 0.052561 La\n0.239118 0.837663 0.161343 La\n0.079231 0.262762 0.051845 La\n0.913534 0.390019 0.280255 La\n0.758118 0.840047 0.161303 La\n0.585546 0.941274 0.390588 La\n0.413395 0.393140 0.283266 La\n0.086072 0.934004 0.392031 La\n0.919036 0.055691 0.610145 La\n0.748937 0.500001 0.499960 La\n0.581235 0.611030 0.721340 La\n0.414671 0.065823 0.608630 La\n0.241988 0.161332 0.837100 La\n0.086810 0.605499 0.716960 La\n0.921022 0.737241 0.947609 La\n0.760709 0.163778 0.837381 La\n0.400976 0.733440 0.947852 La\n0.666645 0.555096 0.111176 Mn\n0.333680 0.110664 0.222948 Mn\n0.170547 0.549420 0.111551 Mn\n0.002271 0.664421 0.335597 Mn\n0.833992 0.110675 0.223833 Mn\n0.662660 0.225730 0.445049 Mn\n0.498357 0.665782 0.334325 Mn\n0.333262 0.774453 0.554699 Mn\n0.167694 0.225374 0.445189 Mn\n0.002459 0.334805 0.664344 Mn\n0.837463 0.775192 0.554674 Mn\n0.666649 0.889000 0.777227 Mn\n0.496844 0.334745 0.665929 Mn\n0.332603 0.445058 0.889103 Mn\n0.165922 0.888724 0.776171 Mn\n0.829575 0.450419 0.888758 Mn\n0.499893 0.000242 0.999801 Mn\n0.735419 0.983129 0.019248 O\n0.373832 0.081518 0.104796 O\n0.541300 0.783449 0.067976 O\n0.126302 0.755740 0.048451 O\n0.417287 0.532414 0.132806 O\n0.293362 0.469408 0.008000 O\n0.045504 0.637715 0.214629 O\n0.916459 0.576314 0.091476 O\n0.207350 0.339298 0.181552 O\n0.790649 0.325831 0.152944 O\n0.082761 0.090685 0.244338 O\n0.945371 0.034835 0.124584 O\n0.710605 0.192713 0.326136 O\n0.583957 0.129970 0.202561 O\n0.879365 0.895403 0.290654 O\n0.457429 0.885197 0.263048 O\n0.750778 0.646944 0.351856 O\n0.621920 0.585657 0.227864 O\n0.388537 0.760472 0.435210 O\n0.250002 0.689730 0.310236 O\n0.566299 0.446699 0.394330 O\n0.110910 0.435749 0.369587 O\n0.427756 0.187889 0.459764 O\n0.288854 0.140944 0.339513 O\n0.033458 0.291509 0.552722 O\n0.917184 0.237973 0.426540 O\n0.214112 0.005824 0.512764 O\n0.788763 0.994141 0.488087 O\n0.073650 0.775034 0.577062 O\n0.934367 0.711383 0.446969 O\n0.706473 0.860386 0.660742 O\n0.582651 0.796980 0.538226 O\n0.873749 0.563406 0.625965 O\n0.465683 0.552224 0.604615 O\n0.749389 0.313153 0.687741 O\n0.626014 0.248223 0.562256 O\n0.377987 0.417036 0.771740 O\n0.249472 0.343096 0.657384 O\n0.544860 0.115047 0.736069 O\n0.121204 0.103628 0.708022 O\n0.416118 0.869571 0.797803 O\n0.288571 0.807119 0.673764 O\n0.054172 0.966369 0.874966 O\n0.917001 0.907487 0.757354 O\n0.210547 0.673510 0.847021 O\n0.794738 0.659347 0.817591 O\n0.083785 0.423301 0.908576 O\n0.952288 0.363466 0.784581 O\n0.706470 0.530726 0.992463 O\n0.581963 0.466947 0.868844 O\n0.873720 0.244191 0.951482 O\n0.458963 0.216591 0.931320 O\n0.626619 0.918100 0.894699 O\n0.264676 0.016835 0.980524 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.339493877384805,
"density_atomic": 0.08077317371311986,
"volume": 1089.4706243999708,
"volume_molar": 7.455619834115585,
"formula_full": "La17 Mn17 O54",
"formula_reduced": "La17Mn17O54",
"formula_anonymous": "A17B17C54",
"energy": -764.7939556399999,
"energy_per_atom": -8.690840405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -699.33995564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 61.999292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.342000Z",
"spacegroup": 1
},
{
"id": "mp-705424",
"created_at": "2022-09-04T14:43:13.790925Z",
"structure_string": "Fe17 O18\n1.0\n6.834295 0.000000 0.000000\n-3.359349 7.460252 0.000000\n-0.649106 -3.517461 7.412994\nFe O\n17 18\ndirect\n0.670893 0.225892 0.555306 Fe\n0.842848 0.271444 0.946954 Fe\n0.325631 0.105261 0.782034 Fe\n0.675263 0.562566 0.893739 Fe\n0.482746 0.161031 0.163868 Fe\n0.832465 0.607260 0.282737 Fe\n0.324737 0.437434 0.106261 Fe\n0.167218 0.053523 0.383541 Fe\n0.674369 0.894739 0.217966 Fe\n0.500000 0.500000 0.500000 Fe\n0.997860 0.323958 0.326660 Fe\n0.832782 0.946477 0.616459 Fe\n0.329107 0.774108 0.444694 Fe\n0.167535 0.392740 0.717263 Fe\n0.517254 0.838969 0.836132 Fe\n0.002140 0.676042 0.673340 Fe\n0.157152 0.728556 0.053046 Fe\n0.902968 0.121946 0.456067 O\n0.577586 0.038325 0.694104 O\n0.925249 0.473469 0.805507 O\n0.727048 0.079209 0.097770 O\n0.577224 0.350418 0.006736 O\n0.754767 0.411091 0.419005 O\n0.273826 0.275835 0.264737 O\n0.912319 0.806096 0.152800 O\n0.600337 0.709467 0.358796 O\n0.399663 0.290533 0.641204 O\n0.245233 0.588909 0.580995 O\n0.087681 0.193904 0.847200 O\n0.726174 0.724165 0.735263 O\n0.422776 0.649582 0.993264 O\n0.272952 0.920791 0.902230 O\n0.074751 0.526531 0.194493 O\n0.422414 0.961675 0.305896 O\n0.097032 0.878054 0.543933 O\n",
"nsites": 35,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.436285627042804,
"density_atomic": 0.09260345214107306,
"volume": 377.95567217818876,
"volume_molar": 6.503149311135624,
"formula_full": "Fe17 O18",
"formula_reduced": "Fe17O18",
"formula_anonymous": "A17B18",
"energy": -284.64563051,
"energy_per_atom": -8.132732300285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.92763051,
"band_gap": 1.2205,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 69.9996337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.322000Z",
"spacegroup": 2
}
]
}