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{
"count": 146323,
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"results": [
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 0.793704 0.625996 P\n0.505229 0.206296 0.374004 P\n0.494771 0.206296 0.125996 P\n0.695505 0.280459 0.760261 P\n0.706835 0.256730 0.545990 P\n0.695505 0.719541 0.260261 P\n0.706835 0.743270 0.045990 P\n0.900814 0.244748 0.931134 P\n0.899439 0.800384 0.666511 P\n0.900814 0.755252 0.431134 P\n0.899439 0.199616 0.166511 P\n0.016354 0.666498 0.861159 O\n-0.000000 0.424780 0.750000 O\n0.001631 0.275843 0.513581 O\n0.061855 0.004024 0.829071 O\n0.016354 0.333502 0.361159 O\n-0.000000 0.575220 0.250000 O\n0.072354 0.320344 0.640618 O\n0.116685 0.756280 0.755962 O\n0.001631 0.724157 0.013581 O\n0.061855 0.995976 0.329071 O\n0.141418 0.045659 0.584802 O\n0.206271 0.760792 0.880757 O\n0.072354 0.679656 0.140618 O\n0.193419 0.328934 0.907533 O\n0.116685 0.243720 0.255962 O\n0.212871 0.413740 0.759342 O\n0.194072 0.646311 0.641764 O\n0.188609 0.369189 0.540329 O\n0.141418 0.954341 0.084802 O\n0.206271 0.239208 0.380757 O\n0.193419 0.671066 0.407533 O\n0.266874 0.074833 0.741477 O\n0.212871 0.586260 0.259342 O\n0.194072 0.353689 0.141764 O\n0.327114 0.053224 0.942941 O\n0.188609 0.630811 0.040329 O\n0.275621 0.725625 0.532528 O\n0.325805 0.316630 0.663274 O\n0.266874 0.925167 0.241477 O\n0.385554 0.391592 0.935988 O\n0.327114 0.946776 0.442941 O\n0.402832 0.332437 0.791511 O\n0.275621 0.274375 0.032528 O\n0.403986 0.763731 0.821866 O\n0.325805 0.683370 0.163274 O\n0.408638 0.663961 0.653553 O\n0.398143 0.393889 0.550720 O\n0.385554 0.608408 0.435988 O\n0.483437 0.735096 0.949378 O\n0.402832 0.667563 0.291511 O\n0.403986 0.236269 0.321866 O\n0.451747 0.994548 0.617155 O\n0.408638 0.336039 0.153553 O\n0.398143 0.606111 0.050720 O\n0.548253 0.994548 0.882845 O\n0.483437 0.264904 0.449378 O\n0.516563 0.735096 0.550622 O\n0.451747 0.005452 0.117155 O\n0.601857 0.393889 0.949280 O\n0.591362 0.663961 0.846447 O\n0.548253 0.005452 0.382845 O\n0.596014 0.763731 0.678134 O\n0.597168 0.332437 0.708489 O\n0.516563 0.264904 0.050622 O\n0.614446 0.391592 0.564012 O\n0.601857 0.606111 0.449280 O\n0.591362 0.336039 0.346447 O\n0.674195 0.316630 0.836726 O\n0.596014 0.236269 0.178134 O\n0.724379 0.725625 0.967472 O\n0.597168 0.667563 0.208489 O\n0.672886 0.053224 0.557059 O\n0.614446 0.608408 0.064012 O\n0.733126 0.074833 0.758523 O\n0.674195 0.683370 0.336726 O\n0.724379 0.274375 0.467472 O\n0.811391 0.369189 0.959671 O\n0.672886 0.946776 0.057059 O\n0.805928 0.646311 0.858236 O\n0.787129 0.413740 0.740658 O\n0.733126 0.925167 0.258523 O\n0.806581 0.328934 0.592467 O\n0.793729 0.760792 0.619243 O\n0.858582 0.045659 0.915198 O\n0.811391 0.630811 0.459671 O\n0.805928 0.353689 0.358236 O\n0.787129 0.586260 0.240658 O\n0.883315 0.756280 0.744038 O\n0.806581 0.671066 0.092467 O\n0.927646 0.320344 0.859382 O\n0.793729 0.239208 0.119243 O\n0.858582 0.954341 0.415198 O\n0.938145 0.004024 0.670929 O\n0.998369 0.275843 0.986419 O\n0.883315 0.243720 0.244038 O\n0.927646 0.679656 0.359382 O\n0.983646 0.666498 0.638841 O\n0.938145 0.995976 0.170929 O\n0.998369 0.724157 0.486419 O\n0.983646 0.333502 0.138841 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.775326269057764,
"density_atomic": 0.09264503356292521,
"volume": 1727.0218796059564,
"volume_molar": 6.500230534116776,
"formula_full": "Li40 Mn10 P20 O90",
"formula_reduced": "Li4MnP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1125.9592463,
"energy_per_atom": -7.037245289374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.4492463,
"band_gap": 1.3024999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.044000Z",
"spacegroup": 13
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.95800676095651,
"density_atomic": 0.08305815478749576,
"volume": 1805.9635490792555,
"volume_molar": 7.250511133322963,
"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
"formula_anonymous": "A2B14C16D43",
"energy": -1152.50699527,
"energy_per_atom": -7.683379968466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.72099527,
"band_gap": 0.0876999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.829000Z",
"spacegroup": 1
},
{
"id": "mp-850007",
"created_at": "2022-09-04T14:43:52.988048Z",
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{
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{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
"energy_per_atom": -7.6689860322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:41:52.935759Z",
"structure_string": "Rb8 U8 Cr12 H48 O88\n1.0\n-10.426520 0.000000 3.391169\n-0.043917 0.000000 -14.325471\n0.000000 -15.205334 0.000000\nRb U Cr H O\n8 8 12 48 88\ndirect\n0.857872 0.621955 0.973389 Rb\n0.142128 0.378045 0.026611 Rb\n0.142128 0.878045 0.473389 Rb\n0.857872 0.121955 0.526611 Rb\n0.316837 0.661167 0.539869 Rb\n0.683163 0.338833 0.460131 Rb\n0.683163 0.838833 0.039869 Rb\n0.316837 0.161167 0.960131 Rb\n0.916737 0.969431 0.292174 U\n0.083263 0.030569 0.707826 U\n0.083263 0.530569 0.792174 U\n0.916737 0.469431 0.207826 U\n0.644741 0.695196 0.768672 U\n0.355259 0.304804 0.231328 U\n0.355259 0.804804 0.268672 U\n0.644741 0.195196 0.731328 U\n0.385247 0.963342 0.657393 Cr\n0.614753 0.036658 0.342607 Cr\n0.614753 0.536658 0.157393 Cr\n0.385247 0.463342 0.842607 Cr\n0.743359 0.967200 0.780365 Cr\n0.256641 0.032800 0.219635 Cr\n0.256641 0.532800 0.280365 Cr\n0.743359 0.467200 0.719635 Cr\n0.998598 0.756727 0.723425 Cr\n0.001402 0.243273 0.276575 Cr\n0.001402 0.743273 0.223425 Cr\n0.998598 0.256727 0.776575 Cr\n0.840536 0.706296 0.558479 H\n0.159464 0.293704 0.441521 H\n0.159464 0.793704 0.058479 H\n0.840536 0.206296 0.941521 H\n0.373421 0.956593 0.879898 H\n0.626579 0.043407 0.120102 H\n0.626579 0.543407 0.379898 H\n0.373421 0.456593 0.620102 H\n0.385086 0.717874 0.846324 H\n0.614914 0.282126 0.153676 H\n0.614914 0.782126 0.346324 H\n0.385086 0.217874 0.653676 H\n0.956356 0.924631 0.918006 H\n0.043644 0.075369 0.081994 H\n0.043644 0.575369 0.418006 H\n0.956356 0.424631 0.581994 H\n0.682922 0.886048 0.597980 H\n0.317078 0.113952 0.402020 H\n0.317078 0.613952 0.097980 H\n0.682922 0.386048 0.902020 H\n0.582836 0.905811 0.533959 H\n0.417164 0.094189 0.466041 H\n0.417164 0.594189 0.033959 H\n0.582836 0.405811 0.966041 H\n0.438674 0.941121 0.966090 H\n0.561326 0.058879 0.033910 H\n0.561326 0.558879 0.466090 H\n0.438674 0.441121 0.533910 H\n0.740228 0.871168 0.451817 H\n0.259772 0.128832 0.548183 H\n0.259772 0.628832 0.951817 H\n0.740228 0.371168 0.048183 H\n0.451386 0.815596 0.793147 H\n0.548614 0.184404 0.206853 H\n0.548614 0.684404 0.293147 H\n0.451386 0.315596 0.706853 H\n0.770183 0.638384 0.480715 H\n0.229817 0.361616 0.519285 H\n0.229817 0.861616 0.980715 H\n0.770183 0.138384 0.019285 H\n0.979534 0.632452 0.480472 H\n0.020466 0.367548 0.519528 H\n0.020466 0.867548 0.980472 H\n0.979534 0.132452 0.019528 H\n0.806462 0.790359 0.428964 H\n0.193538 0.209641 0.571036 H\n0.193538 0.709641 0.928964 H\n0.806462 0.290359 0.071036 H\n0.687353 0.858995 0.724787 O\n0.312647 0.141005 0.275213 O\n0.312647 0.641005 0.224787 O\n0.687353 0.358995 0.775213 O\n0.979124 0.982042 0.614191 O\n0.020876 0.017958 0.385809 O\n0.020876 0.517958 0.114191 O\n0.979124 0.482042 0.885809 O\n0.981092 0.825851 0.296921 O\n0.018908 0.174149 0.703079 O\n0.018908 0.674149 0.796921 O\n0.981092 0.325851 0.203079 O\n0.774398 0.841510 0.401039 O\n0.225602 0.158490 0.598961 O\n0.225602 0.658490 0.901039 O\n0.774398 0.341510 0.098961 O\n0.407865 0.893019 0.578056 O\n0.592135 0.106981 0.421944 O\n0.592135 0.606981 0.078056 O\n0.407865 0.393019 0.921944 O\n0.943993 0.888853 0.973592 O\n0.056007 0.111147 0.026408 O\n0.056007 0.611147 0.473592 O\n0.943993 0.388853 0.526408 O\n0.952627 0.629536 0.265118 O\n0.047373 0.370464 0.734882 O\n0.047373 0.870464 0.765118 O\n0.952627 0.129536 0.234882 O\n0.366018 0.960203 0.944234 O\n0.633982 0.039796 0.055766 O\n0.633982 0.539797 0.444234 O\n0.366018 0.460203 0.555766 O\n0.673651 0.908890 0.538010 O\n0.326349 0.091110 0.461990 O\n0.326349 0.591110 0.038010 O\n0.673651 0.408890 0.961990 O\n0.902019 0.994810 0.798760 O\n0.097981 0.005190 0.201240 O\n0.097981 0.505190 0.298760 O\n0.902019 0.494810 0.701240 O\n0.670113 0.958710 0.873146 O\n0.329887 0.041290 0.126854 O\n0.329887 0.541290 0.373146 O\n0.670113 0.458710 0.626854 O\n0.842658 0.727971 0.692598 O\n0.157342 0.272029 0.307402 O\n0.157342 0.772029 0.192598 O\n0.842658 0.227971 0.807402 O\n0.236813 0.976129 0.644571 O\n0.763187 0.023871 0.355429 O\n0.763187 0.523871 0.144571 O\n0.236813 0.476129 0.855429 O\n0.843563 0.697661 0.494426 O\n0.156437 0.302339 0.505574 O\n0.156437 0.802339 0.994426 O\n0.843563 0.197661 0.005574 O\n0.716285 0.555829 0.780670 O\n0.283715 0.444171 0.219330 O\n0.283715 0.944171 0.280670 O\n0.716285 0.055829 0.719330 O\n0.559815 0.656721 0.666001 O\n0.440185 0.343279 0.333999 O\n0.440185 0.843279 0.166001 O\n0.559815 0.156721 0.833999 O\n0.468170 0.758834 0.822321 O\n0.531830 0.241166 0.177679 O\n0.531830 0.741166 0.322321 O\n0.468170 0.258834 0.677679 O\n0.917311 0.745114 0.136632 O\n0.082689 0.254886 0.863368 O\n0.082689 0.754886 0.636632 O\n0.917311 0.245114 0.363368 O\n0.728685 0.736630 0.871539 O\n0.271315 0.263370 0.128461 O\n0.271315 0.763370 0.371539 O\n0.728685 0.236630 0.628461 O\n0.808562 0.918260 0.201935 O\n0.191438 0.081740 0.798065 O\n0.191438 0.581740 0.701935 O\n0.808562 0.418260 0.298065 O\n0.396864 0.914408 0.753461 O\n0.603136 0.085592 0.246539 O\n0.603136 0.585592 0.253461 O\n0.396864 0.414408 0.746539 O\n0.493930 0.575740 0.849622 O\n0.506070 0.424260 0.150378 O\n0.506070 0.924260 0.349622 O\n0.493930 0.075740 0.650378 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Rb",
"U",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-O-Rb-U",
"density": 3.409782032630288,
"density_atomic": 0.07213844539682425,
"volume": 2273.4063521587864,
"volume_molar": 8.348032352059965,
"formula_full": "Rb8 U8 Cr12 H48 O88",
"formula_reduced": "Rb2U2Cr3(H6O11)2",
"formula_anonymous": "A2B2C3D12E22",
"energy": -1128.04422255,
"energy_per_atom": -6.878318430182928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.60022255,
"band_gap": 1.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.894000Z",
"spacegroup": 14
}
]
}