HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=150",
"results": [
{
"id": "mp-779335",
"created_at": "2022-09-04T14:48:16.748758Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n9.091931 0.000000 0.000000\n-4.483795 7.983224 0.000000\n0.000455 -0.324558 10.363207\nLi Mn B O\n6 12 12 36\ndirect\n0.098973 0.045657 0.670458 Li\n0.769345 0.367919 0.675415 Li\n0.762886 0.396363 0.163064 Li\n0.433048 0.703376 0.669208 Li\n0.419531 0.716476 0.169981 Li\n0.902465 0.976064 0.348411 Li\n0.423865 0.053299 0.137353 Mn\n0.448362 0.373886 0.619551 Mn\n0.772671 0.044338 0.627042 Mn\n0.895324 0.307816 0.391411 Mn\n0.250808 0.316321 0.872732 Mn\n0.900568 0.611695 0.884973 Mn\n0.088149 0.346289 0.123110 Mn\n0.785801 0.737139 0.131378 Mn\n0.099384 0.718289 0.630875 Mn\n0.551399 0.607563 0.378791 Mn\n0.235977 0.934587 0.383334 Mn\n0.554686 0.948126 0.882989 Mn\n0.449857 0.046165 0.621598 B\n0.762494 0.055850 0.132015 B\n0.449925 0.399603 0.128615 B\n0.887017 0.259421 0.873937 B\n0.776664 0.714457 0.620661 B\n0.112258 0.393699 0.636289 B\n0.215250 0.269083 0.369690 B\n0.889519 0.635285 0.367857 B\n0.105270 0.700796 0.142855 B\n0.224078 0.952814 0.876251 B\n0.564924 0.609584 0.877525 B\n0.567336 0.958156 0.365974 B\n0.185746 0.070886 0.843942 O\n0.142927 0.101211 0.380751 O\n0.362317 0.985308 0.957305 O\n0.480337 0.047489 0.329188 O\n0.372382 0.377931 0.425190 O\n0.544144 0.215083 0.621790 O\n0.730160 0.050028 0.415051 O\n0.522889 0.302516 0.136633 O\n0.803112 0.094860 0.832998 O\n0.489782 0.441975 0.828240 O\n0.842529 0.231116 0.152079 O\n0.830815 0.368480 0.853824 O\n0.945674 0.302507 0.591213 O\n0.811083 0.468633 0.346077 O\n0.713695 0.665415 0.951412 O\n0.047910 0.320284 0.936546 O\n0.187787 0.300841 0.686201 O\n0.835444 0.612308 0.671174 O\n0.126849 0.339678 0.307553 O\n0.815016 0.731548 0.323552 O\n0.938155 0.637518 0.095927 O\n0.296104 0.344279 0.062766 O\n0.201273 0.561713 0.631558 O\n0.041423 0.722062 0.434563 O\n0.181444 0.607290 0.135424 O\n0.137422 0.789543 0.825929 O\n0.187302 0.868123 0.195816 O\n0.522217 0.562441 0.185000 O\n0.494808 0.704512 0.850699 O\n0.607387 0.631109 0.569539 O\n0.281384 0.964493 0.571646 O\n0.486695 0.788854 0.351879 O\n0.510362 0.945213 0.669549 O\n0.593974 0.968343 0.094429 O\n0.871803 0.883546 0.617436 O\n0.852064 0.974639 0.153641 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1052393886435263,
"density_atomic": 0.08774357316039073,
"volume": 752.1918429211379,
"volume_molar": 6.8633411463559115,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.45445312,
"energy_per_atom": -8.17355232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.70645312,
"band_gap": 0.1896999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0003743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.100000Z",
"spacegroup": 1
},
{
"id": "mp-779475",
"created_at": "2022-09-04T14:42:59.349671Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.303647 0.000000 0.000000\n-2.320676 11.201738 0.000000\n-0.341201 -5.574494 12.533920\nLi Mn B O\n6 12 12 36\ndirect\n0.741462 0.765382 0.105977 Li\n0.401774 0.100810 0.435778 Li\n0.584267 0.453477 0.288177 Li\n0.459778 0.606946 0.698378 Li\n0.280194 0.270543 0.861003 Li\n0.233589 0.777799 0.623895 Li\n0.675245 0.025930 0.143674 Mn\n0.996889 0.304710 0.171448 Mn\n0.397128 0.476374 0.095386 Mn\n0.942872 0.201267 0.568193 Mn\n0.344989 0.362237 0.483545 Mn\n0.733152 0.138013 0.761144 Mn\n0.285567 0.868837 0.239497 Mn\n0.671819 0.645539 0.515122 Mn\n0.070739 0.814366 0.434664 Mn\n0.604670 0.521388 0.890930 Mn\n0.015498 0.697787 0.822494 Mn\n0.329324 0.983928 0.852676 Mn\n0.433509 0.209649 0.072259 B\n0.232921 0.132736 0.258369 B\n0.157242 0.641908 0.019093 B\n0.512443 0.700801 0.321949 B\n0.904967 0.473283 0.599378 B\n0.185979 0.032684 0.662396 B\n0.827193 0.976542 0.345369 B\n0.104133 0.524115 0.402716 B\n0.472255 0.295931 0.670744 B\n0.839437 0.357142 0.984694 B\n0.758071 0.862433 0.736525 B\n0.564810 0.799770 0.923274 B\n0.657569 0.184147 0.104162 O\n0.028428 0.164883 0.217146 O\n0.979937 0.411170 0.087570 O\n0.292484 0.013004 0.194890 O\n0.379254 0.330727 0.145603 O\n0.733147 0.060420 0.427915 O\n0.393141 0.600981 0.029039 O\n0.935860 0.444182 0.315414 O\n0.703071 0.861624 0.019312 O\n0.370820 0.209368 0.354813 O\n0.990707 0.091471 0.647770 O\n0.554618 0.594154 0.239356 O\n0.961751 0.356075 0.529062 O\n0.080560 0.729134 0.106158 O\n0.685836 0.909469 0.243062 O\n0.340556 0.248540 0.564790 O\n0.346028 0.491203 0.420029 O\n0.688778 0.247351 0.674356 O\n0.307477 0.757301 0.313056 O\n0.655715 0.494314 0.583933 O\n0.664430 0.749583 0.418509 O\n0.318719 0.093497 0.768503 O\n0.936639 0.283053 0.898715 O\n0.061579 0.640141 0.478170 O\n0.384005 0.371876 0.758405 O\n0.074175 0.953656 0.359622 O\n0.577973 0.763031 0.659968 O\n0.274676 0.130461 0.983837 O\n0.085165 0.566268 0.676588 O\n0.597640 0.387921 0.973865 O\n0.247748 0.929957 0.586525 O\n0.613494 0.683883 0.846664 O\n0.692990 0.978691 0.800143 O\n0.016654 0.590950 0.919974 O\n0.007442 0.846103 0.753081 O\n0.352129 0.841663 0.894964 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1367273173933317,
"density_atomic": 0.08863331563565112,
"volume": 744.6409911066525,
"volume_molar": 6.794443733500257,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.45565086,
"energy_per_atom": -8.173570467575757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.70765086,
"band_gap": 0.2072,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0002496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.103000Z",
"spacegroup": 1
},
{
"id": "mp-754288",
"created_at": "2022-09-04T14:40:15.939847Z",
"structure_string": "Mg1 Fe11 O18\n1.0\n5.496977 0.000000 0.000000\n-0.698101 7.501601 0.000000\n-2.380916 -3.743204 7.700750\nMg Fe O\n1 11 18\ndirect\n0.714444 0.143106 0.000314 Mg\n0.705201 0.647715 0.001562 Fe\n0.294863 0.855638 0.999744 Fe\n0.626644 0.185545 0.668609 Fe\n0.037345 0.480370 0.667385 Fe\n0.300520 0.348977 0.001062 Fe\n0.958128 0.020011 0.331038 Fe\n0.038491 0.978190 0.667154 Fe\n0.377558 0.315080 0.332753 Fe\n0.625667 0.690359 0.667382 Fe\n0.372731 0.813285 0.333071 Fe\n0.961993 0.516936 0.331116 Fe\n0.395350 0.651375 0.797335 O\n0.594581 0.353773 0.897370 O\n0.933854 0.686485 0.869316 O\n0.065417 0.316158 0.434115 O\n0.729682 0.979389 0.760387 O\n0.034689 0.286819 0.769520 O\n0.631575 0.381368 0.567201 O\n0.291467 0.047332 0.898432 O\n0.266918 0.019108 0.534650 O\n0.731240 0.983525 0.462957 O\n0.698948 0.945817 0.103466 O\n0.369238 0.621730 0.436890 O\n0.965597 0.714073 0.233371 O\n0.933761 0.681800 0.563519 O\n0.265994 0.017667 0.231554 O\n0.394752 0.644852 0.099971 O\n0.078892 0.321245 0.134634 O\n0.604460 0.352273 0.204120 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.845353042399986,
"density_atomic": 0.09447357490237554,
"volume": 317.54911392948304,
"volume_molar": 6.374418207655413,
"formula_full": "Mg1 Fe11 O18",
"formula_reduced": "MgFe11O18",
"formula_anonymous": "AB11C18",
"energy": -234.46801708,
"energy_per_atom": -7.815600569333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.28601708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0002206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.923000Z",
"spacegroup": 1
},
{
"id": "mp-1194812",
"created_at": "2022-09-04T14:41:11.870465Z",
"structure_string": "Fe12 H84 C48 N6 O72\n1.0\n-7.263509 -12.582674 0.000909\n7.265160 -12.583627 0.000000\n-0.000334 -8.389277 14.046597\nFe H C N O\n12 84 48 6 72\ndirect\n0.499994 0.500037 0.499942 Fe\n0.999994 0.000027 0.999942 Fe\n0.336059 0.336044 0.991824 Fe\n0.836059 0.836072 0.491824 Fe\n0.663923 0.663936 0.008206 Fe\n0.163923 0.163935 0.508206 Fe\n0.249982 0.923625 0.249970 Fe\n0.923525 0.576429 0.250044 Fe\n0.576460 0.249961 0.249951 Fe\n0.749982 0.076421 0.749970 Fe\n0.076460 0.423627 0.749951 Fe\n0.423525 0.750001 0.750044 Fe\n0.634803 0.875079 0.342668 H\n0.875078 0.147457 0.342673 H\n0.147448 0.634795 0.342676 H\n0.134803 0.647450 0.842668 H\n0.647448 0.375082 0.842676 H\n0.375078 0.134792 0.842673 H\n0.365195 0.124920 0.657337 H\n0.124921 0.852542 0.657332 H\n0.852553 0.365203 0.657329 H\n0.865195 0.352548 0.157337 H\n0.352553 0.624915 0.157329 H\n0.624921 0.865205 0.157332 H\n0.349626 0.096685 0.085696 H\n0.096682 0.467989 0.085689 H\n0.468006 0.349599 0.085708 H\n0.849626 0.967993 0.585696 H\n0.968006 0.596686 0.585708 H\n0.596682 0.849640 0.585689 H\n0.650345 0.903304 0.914327 H\n0.903314 0.532017 0.914323 H\n0.532001 0.650388 0.914300 H\n0.150345 0.032024 0.414327 H\n0.032001 0.403312 0.414300 H\n0.403314 0.150346 0.414323 H\n0.075054 0.818971 0.381429 H\n0.818951 0.724572 0.381443 H\n0.724546 0.075049 0.381425 H\n0.575054 0.224547 0.881429 H\n0.224546 0.318979 0.881425 H\n0.318951 0.575035 0.881443 H\n0.924973 0.181036 0.618558 H\n0.181055 0.275418 0.618552 H\n0.275446 0.924959 0.618572 H\n0.424973 0.775433 0.118558 H\n0.775446 0.681022 0.118572 H\n0.681055 0.424975 0.118552 H\n0.401336 0.743071 0.388765 H\n0.743101 0.466822 0.388748 H\n0.466825 0.401340 0.388764 H\n0.901336 0.966827 0.888765 H\n0.966825 0.243070 0.888764 H\n0.243101 0.901328 0.888748 H\n0.598672 0.256909 0.611248 H\n0.256890 0.533174 0.611258 H\n0.533180 0.598663 0.611239 H\n0.098672 0.033171 0.111248 H\n0.033180 0.756919 0.111239 H\n0.756890 0.098679 0.111258 H\n0.523831 0.044289 0.247239 H\n0.044297 0.184637 0.247239 H\n0.184628 0.523828 0.247263 H\n0.023831 0.684640 0.747239 H\n0.684628 0.544280 0.747263 H\n0.544297 0.023827 0.747239 H\n0.476168 0.955713 0.752759 H\n0.955714 0.815363 0.752749 H\n0.815372 0.476170 0.752735 H\n0.976168 0.315360 0.252759 H\n0.315372 0.455723 0.252735 H\n0.455714 0.976174 0.252749 H\n0.566847 0.801998 0.340460 H\n0.801978 0.290699 0.340468 H\n0.290705 0.566847 0.340459 H\n0.066847 0.790695 0.840460 H\n0.790705 0.301990 0.840459 H\n0.301978 0.066854 0.840468 H\n0.433155 0.197994 0.659546 H\n0.198015 0.709299 0.659538 H\n0.709296 0.433156 0.659548 H\n0.933155 0.209305 0.159546 H\n0.209296 0.698000 0.159548 H\n0.698015 0.933147 0.159538 H\n0.490274 0.906781 0.400854 H\n0.906782 0.202091 0.400847 H\n0.202084 0.490281 0.400851 H\n0.990274 0.702091 0.900854 H\n0.702084 0.406783 0.900851 H\n0.406782 0.990281 0.900847 H\n0.509729 0.093211 0.599156 H\n0.093212 0.797905 0.599163 H\n0.797912 0.509719 0.599158 H\n0.009729 0.297904 0.099156 H\n0.297912 0.593210 0.099158 H\n0.593212 0.009721 0.099163 H\n0.261054 0.147666 0.111335 C\n0.147623 0.479954 0.111340 C\n0.479938 0.261056 0.111321 C\n0.761054 0.979945 0.611335 C\n0.979938 0.647685 0.611321 C\n0.647623 0.761083 0.611340 C\n0.738906 0.852353 0.888677 C\n0.852386 0.520053 0.888663 C\n0.520057 0.738933 0.888675 C\n0.238906 0.020064 0.388677 C\n0.020057 0.352334 0.388675 C\n0.352386 0.238898 0.388663 C\n0.026363 0.908034 0.376472 C\n0.908021 0.689158 0.376473 C\n0.689123 0.026361 0.376472 C\n0.526363 0.189131 0.876472 C\n0.189123 0.408043 0.876472 C\n0.408021 0.526348 0.876473 C\n0.973655 0.091971 0.623536 C\n0.091987 0.310830 0.623529 C\n0.310866 0.973643 0.623534 C\n0.473655 0.810837 0.123536 C\n0.810866 0.591957 0.123534 C\n0.591987 0.473654 0.123529 C\n0.361584 0.700193 0.381449 C\n0.700248 0.556773 0.381425 C\n0.556775 0.361604 0.381459 C\n0.861584 0.056774 0.881449 C\n0.056775 0.200162 0.881459 C\n0.200248 0.861554 0.881425 C\n0.638436 0.299777 0.618555 C\n0.299736 0.443221 0.618586 C\n0.443228 0.638406 0.618550 C\n0.138436 0.943232 0.118555 C\n0.943228 0.799816 0.118550 C\n0.799736 0.138458 0.118586 C\n0.558144 0.881718 0.339473 C\n0.881707 0.220665 0.339478 C\n0.220669 0.558142 0.339475 C\n0.058144 0.720665 0.839473 C\n0.720669 0.381714 0.839475 C\n0.381707 0.058150 0.839478 C\n0.441854 0.118275 0.660535 C\n0.118289 0.779336 0.660528 C\n0.779333 0.441855 0.660533 C\n0.941854 0.279336 0.160535 C\n0.279333 0.618279 0.160533 C\n0.618289 0.941847 0.160528 C\n0.532395 0.967603 0.250006 N\n0.967602 0.250002 0.250003 N\n0.250000 0.532395 0.250004 N\n0.032395 0.749996 0.750006 N\n0.750000 0.467600 0.750004 N\n0.467602 0.032393 0.750003 N\n0.195638 0.098957 0.172035 O\n0.098804 0.533376 0.172064 O\n0.533364 0.195606 0.172032 O\n0.695638 0.033370 0.672035 O\n0.033364 0.598998 0.672032 O\n0.598804 0.695755 0.672064 O\n0.804226 0.901206 0.827945 O\n0.901258 0.466632 0.827928 O\n0.466624 0.804337 0.827971 O\n0.304226 0.966623 0.327945 O\n0.966624 0.401068 0.327971 O\n0.401257 0.304183 0.327928 O\n0.288960 0.756499 0.337475 O\n0.756591 0.617047 0.337443 O\n0.617098 0.288950 0.337489 O\n0.788960 0.117066 0.837475 O\n0.117098 0.256463 0.837489 O\n0.256591 0.788919 0.837443 O\n0.711097 0.243389 0.662563 O\n0.243363 0.382957 0.662579 O\n0.382922 0.711060 0.662528 O\n0.211097 0.882950 0.162563 O\n0.882922 0.743490 0.162528 O\n0.743363 0.211101 0.162579 O\n0.076627 0.973670 0.335606 O\n0.973633 0.614129 0.335597 O\n0.614087 0.076624 0.335604 O\n0.576627 0.114096 0.835606 O\n0.114087 0.473685 0.835604 O\n0.473633 0.576641 0.835597 O\n0.923349 0.026387 0.664407 O\n0.026393 0.385854 0.664410 O\n0.385889 0.923369 0.664406 O\n0.423349 0.885858 0.164407 O\n0.885889 0.526336 0.164406 O\n0.526393 0.423343 0.164410 O\n0.392559 0.594985 0.418468 O\n0.595047 0.594020 0.418432 O\n0.593979 0.392579 0.418478 O\n0.892559 0.093988 0.918468 O\n0.093979 0.094964 0.918478 O\n0.095047 0.892501 0.918432 O\n0.607493 0.404938 0.581581 O\n0.404927 0.405969 0.581597 O\n0.406012 0.607433 0.581549 O\n0.107493 0.905988 0.081581 O\n0.906012 0.905005 0.081549 O\n0.904927 0.107508 0.081597 O\n0.920780 0.938733 0.412908 O\n0.938727 0.727573 0.412917 O\n0.727565 0.920798 0.412909 O\n0.420780 0.227579 0.912908 O\n0.227565 0.438728 0.912909 O\n0.438727 0.420782 0.912917 O\n0.079245 0.061263 0.587072 O\n0.061272 0.272430 0.587075 O\n0.272437 0.079213 0.587077 O\n0.579245 0.772419 0.087072 O\n0.772437 0.561274 0.087077 O\n0.561272 0.579223 0.087075 O\n0.230084 0.252930 0.077987 O\n0.252897 0.439038 0.078012 O\n0.438974 0.230118 0.077973 O\n0.730084 0.938999 0.577987 O\n0.938974 0.752935 0.577973 O\n0.752897 0.730053 0.578012 O\n0.769953 0.747104 0.921977 O\n0.747113 0.560952 0.921975 O\n0.561022 0.769894 0.922009 O\n0.269953 0.060966 0.421977 O\n0.061022 0.247075 0.422009 O\n0.247113 0.269960 0.421975 O\n",
"nsites": 222,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.6601667751498195,
"density_atomic": 0.08645219089620974,
"volume": 2567.8932794950483,
"volume_molar": 6.965862516115857,
"formula_full": "Fe12 H84 C48 N6 O72",
"formula_reduced": "Fe2H14C8NO12",
"formula_anonymous": "AB2C8D12E14",
"energy": -1456.2614094,
"energy_per_atom": -6.5597360783783785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1377.5594094,
"band_gap": 1.6743,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.835000Z",
"spacegroup": 167
},
{
"id": "mp-1200081",
"created_at": "2022-09-04T14:41:28.768753Z",
"structure_string": "Gd8 Ge6 O26\n1.0\n-6.470513 0.042761 -1.908069\n-2.164183 -8.084161 -4.401376\n-2.150249 -8.071191 5.788725\nGd Ge O\n8 6 26\ndirect\n0.262032 0.440328 0.775224 Gd\n0.737968 0.559672 0.224776 Gd\n0.304128 0.850744 0.489656 Gd\n0.695872 0.149256 0.510344 Gd\n0.204571 0.107162 0.701478 Gd\n0.795429 0.892838 0.298522 Gd\n0.217226 0.656248 0.005755 Gd\n0.782774 0.343752 0.994245 Gd\n0.275049 0.955184 0.109140 Ge\n0.724951 0.044816 0.890860 Ge\n0.247854 0.519742 0.396961 Ge\n0.752146 0.480258 0.603039 Ge\n0.283333 0.257902 0.159499 Ge\n0.716667 0.742098 0.840501 Ge\n0.280248 0.590573 0.526589 O\n0.719752 0.409427 0.473411 O\n0.074630 0.090526 0.498947 O\n0.925370 0.909474 0.501053 O\n0.383789 0.572040 0.236292 O\n0.616211 0.427960 0.763708 O\n0.414052 0.381459 0.021604 O\n0.585948 0.618541 0.978396 O\n0.448263 0.074434 0.317923 O\n0.551737 0.925566 0.682077 O\n0.173045 0.192655 0.041997 O\n0.826955 0.807345 0.958003 O\n0.333579 0.292701 0.495105 O\n0.666421 0.707299 0.504895 O\n0.207969 0.921325 0.963159 O\n0.792031 0.078675 0.036841 O\n0.066556 0.427371 0.160416 O\n0.933444 0.572629 0.839584 O\n0.140012 0.906656 0.266782 O\n0.859988 0.093344 0.733218 O\n0.447203 0.149466 0.829518 O\n0.552797 0.850534 0.170482 O\n0.024654 0.367334 0.688325 O\n0.975346 0.632666 0.311675 O\n0.248565 0.734607 0.747560 O\n0.751435 0.265393 0.252439 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Gd",
"Ge",
"O"
],
"chemical_system": "Gd-Ge-O",
"density": 6.567644159549809,
"density_atomic": 0.07498496577074175,
"volume": 533.4402648431632,
"volume_molar": 8.031130904843021,
"formula_full": "Gd8 Ge6 O26",
"formula_reduced": "Gd4Ge3O13",
"formula_anonymous": "A3B4C13",
"energy": -385.1284375900001,
"energy_per_atom": -9.628210939750002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.26643759,
"band_gap": 0.0137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.00016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.253000Z",
"spacegroup": 2
},
{
"id": "mp-1273133",
"created_at": "2022-09-04T14:47:29.483186Z",
"structure_string": "Mn14 Pb2 O24\n1.0\n-0.001084 -7.687142 -0.001833\n-0.001630 -0.001648 -7.487845\n7.496065 0.000970 0.001266\nMn Pb O\n14 2 24\ndirect\n0.999994 0.500063 0.509081 Mn\n0.499732 0.999858 0.495423 Mn\n0.499869 0.500077 0.000069 Mn\n0.750618 0.749746 0.749921 Mn\n0.749799 0.249532 0.249730 Mn\n0.250266 0.750378 0.249763 Mn\n0.249458 0.250219 0.750180 Mn\n0.500150 0.000028 0.988314 Mn\n0.000156 0.500000 0.005426 Mn\n0.000165 0.000128 0.500703 Mn\n0.250623 0.249484 0.249763 Mn\n0.250069 0.749688 0.749918 Mn\n0.749861 0.250267 0.749962 Mn\n0.749435 0.750545 0.249813 Mn\n0.999957 0.000100 0.005060 Pb\n0.500198 0.500219 0.494277 Pb\n0.982244 0.686079 0.824984 O\n0.517355 0.182918 0.314826 O\n0.516525 0.814127 0.675573 O\n0.981849 0.316695 0.185445 O\n0.483417 0.186220 0.675282 O\n0.018084 0.683776 0.184945 O\n0.017751 0.313474 0.825346 O\n0.482678 0.816402 0.315372 O\n0.176113 0.983994 0.316601 O\n0.679859 0.500919 0.811332 O\n0.323807 0.515351 0.183650 O\n0.820117 0.999480 0.689596 O\n0.319773 0.499297 0.811251 O\n0.824298 0.016124 0.316394 O\n0.180062 0.000508 0.689652 O\n0.675625 0.484578 0.183902 O\n0.690292 0.177941 0.000469 O\n0.189526 0.677494 0.499387 O\n0.810139 0.322378 0.499526 O\n0.310116 0.822046 0.000597 O\n0.176516 0.315278 0.515727 O\n0.678008 0.816477 0.983602 O\n0.322397 0.183846 0.983444 O\n0.823099 0.684264 0.515694 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.032629468779926,
"density_atomic": 0.09270538136317914,
"volume": 431.47441293939016,
"volume_molar": 6.495999122648433,
"formula_full": "Mn14 Pb2 O24",
"formula_reduced": "Mn7PbO12",
"formula_anonymous": "AB7C12",
"energy": -330.13858999,
"energy_per_atom": -8.25346474975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.29858999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0001244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.135000Z",
"spacegroup": 13
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
},
{
"id": "mp-1222219",
"created_at": "2022-09-04T14:47:27.767629Z",
"structure_string": "Mn6 Fe6 P8 O32\n1.0\n11.479084 0.000000 0.000000\n0.000000 6.340277 0.000000\n0.000000 1.440692 8.833440\nMn Fe P O\n6 6 8 32\ndirect\n0.614799 0.597121 0.061328 Mn\n0.114799 0.402879 0.938672 Mn\n0.427617 0.416568 0.726802 Mn\n0.927617 0.583432 0.273198 Mn\n0.570120 0.079650 0.279803 Mn\n0.070120 0.920350 0.720197 Mn\n0.304073 0.637157 0.365674 Fe\n0.804073 0.362843 0.634326 Fe\n0.696183 0.861814 0.632908 Fe\n0.196183 0.138186 0.367092 Fe\n0.385891 0.887125 0.928900 Fe\n0.885891 0.112875 0.071100 Fe\n0.360666 0.370741 0.092182 P\n0.860666 0.629259 0.907818 P\n0.639762 0.130428 0.908255 P\n0.139762 0.869572 0.091745 P\n0.414549 0.942796 0.607317 P\n0.914549 0.057204 0.392683 P\n0.585376 0.556687 0.392916 P\n0.085376 0.443313 0.607084 P\n0.294399 0.366362 0.941666 O\n0.794399 0.633638 0.058334 O\n0.710872 0.132177 0.055802 O\n0.210872 0.867823 0.944198 O\n0.324749 0.928432 0.480334 O\n0.824749 0.071568 0.519666 O\n0.674608 0.570168 0.521106 O\n0.174608 0.429832 0.478894 O\n0.414106 0.735891 0.727202 O\n0.914106 0.264109 0.272798 O\n0.587149 0.763251 0.273880 O\n0.087149 0.236749 0.726120 O\n0.538704 0.983760 0.536794 O\n0.038704 0.016240 0.463206 O\n0.460847 0.515549 0.463067 O\n0.960847 0.484451 0.536933 O\n0.432408 0.582173 0.074362 O\n0.932408 0.417827 0.925638 O\n0.564049 0.923199 0.929716 O\n0.064049 0.076801 0.070284 O\n0.378334 0.116483 0.701964 O\n0.878334 0.883517 0.298036 O\n0.622473 0.381540 0.299585 O\n0.122473 0.618460 0.700415 O\n0.433736 0.166177 0.130088 O\n0.933736 0.833823 0.869912 O\n0.568887 0.339515 0.876163 O\n0.068887 0.660485 0.123837 O\n0.273774 0.383921 0.225264 O\n0.773774 0.616079 0.774736 O\n0.721868 0.115416 0.771399 O\n0.221868 0.884584 0.228601 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.679229009509309,
"density_atomic": 0.08088314208847278,
"volume": 642.9028182797424,
"volume_molar": 7.445483205156365,
"formula_full": "Mn6 Fe6 P8 O32",
"formula_reduced": "Mn3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -432.37603139,
"energy_per_atom": -8.314923680576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.84803139,
"band_gap": 2.9792,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.518000Z",
"spacegroup": 4
},
{
"id": "mp-778496",
"created_at": "2022-09-04T14:39:13.993264Z",
"structure_string": "Li6 Fe12 Cl12 O12\n1.0\n24.217886 0.000000 0.000000\n0.000000 5.291441 0.000000\n0.000000 0.718260 5.257995\nLi Fe Cl O\n6 12 12 12\ndirect\n0.021634 0.000000 0.750000 Li\n0.978366 0.000000 0.250000 Li\n0.644925 0.500000 0.750000 Li\n0.314308 0.500000 0.750000 Li\n0.685692 0.500000 0.250000 Li\n0.355075 0.500000 0.250000 Li\n0.193393 0.000000 0.750000 Fe\n0.861731 0.000000 0.750000 Fe\n0.535015 0.000000 0.750000 Fe\n0.131510 0.500000 0.750000 Fe\n0.797985 0.500000 0.750000 Fe\n0.138269 0.000000 0.250000 Fe\n0.806607 0.000000 0.250000 Fe\n0.464985 0.000000 0.250000 Fe\n0.471769 0.500000 0.750000 Fe\n0.868490 0.500000 0.250000 Fe\n0.528231 0.500000 0.250000 Fe\n0.202015 0.500000 0.250000 Fe\n0.054675 0.252472 0.032271 Cl\n0.720765 0.237950 0.989376 Cl\n0.388614 0.247156 0.968847 Cl\n0.279235 0.762050 0.010624 Cl\n0.279235 0.237950 0.489376 Cl\n0.945325 0.747528 0.967729 Cl\n0.945325 0.252472 0.532271 Cl\n0.611386 0.247156 0.468847 Cl\n0.611386 0.752844 0.031153 Cl\n0.720765 0.762050 0.510624 Cl\n0.054675 0.747528 0.467729 Cl\n0.388614 0.752844 0.531153 Cl\n0.853224 0.233667 0.011420 O\n0.519728 0.268111 0.985436 O\n0.185276 0.233550 0.009897 O\n0.480272 0.731889 0.014564 O\n0.814724 0.233550 0.509897 O\n0.146776 0.766333 0.988580 O\n0.814724 0.766450 0.990103 O\n0.146776 0.233667 0.511420 O\n0.480272 0.268111 0.485436 O\n0.853224 0.766333 0.488580 O\n0.519728 0.731889 0.514564 O\n0.185276 0.766450 0.490103 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Li-O",
"density": 3.2757738246650874,
"density_atomic": 0.06233312969647256,
"volume": 673.7989926787967,
"volume_molar": 9.661219947280768,
"formula_full": "Li6 Fe12 Cl12 O12",
"formula_reduced": "LiFe2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -262.47591644,
"energy_per_atom": -6.249426581904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.79191644,
"band_gap": 0.0033999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.863000Z",
"spacegroup": 13
},
{
"id": "mp-1210643",
"created_at": "2022-09-04T14:39:41.147898Z",
"structure_string": "Na3 Eu9 B8 O27\n1.0\n4.404641 -7.629061 0.000000\n4.404641 7.629061 0.000000\n0.000000 0.000000 8.472106\nNa Eu B O\n3 9 8 27\ndirect\n0.335435 0.000000 0.000000 Na\n0.000000 0.335435 0.000000 Na\n0.664565 0.664565 0.000000 Na\n0.651383 0.000000 0.237043 Eu\n0.000000 0.651383 0.237043 Eu\n0.651383 0.000000 0.762957 Eu\n0.000000 0.651383 0.762957 Eu\n0.348617 0.348617 0.237043 Eu\n0.348617 0.348617 0.762957 Eu\n0.281309 0.000000 0.500000 Eu\n0.000000 0.281309 0.500000 Eu\n0.718691 0.718691 0.500000 Eu\n0.000000 0.000000 0.209827 B\n0.000000 0.000000 0.790173 B\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.325168 B\n0.333333 0.666667 0.674832 B\n0.666667 0.333333 0.674832 B\n0.666667 0.333333 0.325168 B\n0.177412 0.511301 0.318971 O\n0.488699 0.666110 0.318971 O\n0.177412 0.511301 0.681029 O\n0.511301 0.177412 0.681029 O\n0.333890 0.822588 0.318971 O\n0.488699 0.666110 0.681029 O\n0.666110 0.488699 0.681029 O\n0.511301 0.177412 0.318971 O\n0.333890 0.822588 0.681029 O\n0.666110 0.488699 0.318971 O\n0.822588 0.333890 0.681029 O\n0.822588 0.333890 0.318971 O\n0.322167 0.503371 0.000000 O\n0.496629 0.818796 0.000000 O\n0.503371 0.322167 0.000000 O\n0.181204 0.677833 0.000000 O\n0.818796 0.496629 0.000000 O\n0.677833 0.181204 0.000000 O\n0.745868 0.000000 0.500000 O\n0.000000 0.745868 0.500000 O\n0.254132 0.254132 0.500000 O\n0.156658 0.000000 0.212070 O\n0.000000 0.156658 0.212070 O\n0.156658 0.000000 0.787930 O\n0.000000 0.156658 0.787930 O\n0.843342 0.843342 0.212070 O\n0.843342 0.843342 0.787930 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Na",
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-Na-O",
"density": 5.701890757430189,
"density_atomic": 0.0825457802418764,
"volume": 569.3810133271522,
"volume_molar": 7.29551618793095,
"formula_full": "Na3 Eu9 B8 O27",
"formula_reduced": "Na3Eu9B8O27",
"formula_anonymous": "A3B8C9D27",
"energy": -426.21051299999993,
"energy_per_atom": -9.068308787234042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.661513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.117000Z",
"spacegroup": 189
},
{
"id": "mp-780871",
"created_at": "2022-09-04T14:47:06.113014Z",
"structure_string": "Li6 Fe12 Si12 O48\n1.0\n11.586142 0.000000 0.000000\n0.000000 10.972863 0.000000\n0.000000 5.462009 9.591933\nLi Fe Si O\n6 12 12 48\ndirect\n0.012046 0.500000 0.500000 Li\n0.498622 0.000000 0.000000 Li\n0.319246 0.000000 0.500000 Li\n0.681276 0.000000 0.500000 Li\n0.983807 0.500000 0.000000 Li\n0.346072 0.500000 0.000000 Li\n0.332265 0.253322 0.747615 Fe\n0.001553 0.997584 0.750639 Fe\n0.665300 0.253389 0.505757 Fe\n0.332489 0.753601 0.753929 Fe\n0.332265 0.746678 0.252385 Fe\n0.001068 0.505347 0.247290 Fe\n0.001068 0.494653 0.752710 Fe\n0.667720 0.748177 0.999731 Fe\n0.332489 0.246399 0.246071 Fe\n0.665300 0.746611 0.494243 Fe\n0.001553 0.002416 0.249361 Fe\n0.667720 0.251823 0.000269 Fe\n0.837411 0.252891 0.747375 Si\n0.501327 0.001720 0.745777 Si\n0.837411 0.747109 0.252625 Si\n0.165927 0.250247 0.496780 Si\n0.832315 0.748336 0.746520 Si\n0.497295 0.495496 0.246855 Si\n0.497295 0.504504 0.753145 Si\n0.832315 0.251664 0.253480 Si\n0.165927 0.749753 0.503220 Si\n0.166700 0.741358 0.000607 Si\n0.501327 0.998280 0.254223 Si\n0.166700 0.258642 0.999393 Si\n0.560333 0.893980 0.898397 O\n0.440638 0.107737 0.793451 O\n0.900722 0.103365 0.791343 O\n0.107268 0.888889 0.888065 O\n0.261621 0.685622 0.928314 O\n0.745654 0.298778 0.620702 O\n0.252578 0.283398 0.591959 O\n0.745846 0.715489 0.874362 O\n0.406438 0.928350 0.689940 O\n0.595305 0.074297 0.617925 O\n0.080062 0.120601 0.591534 O\n0.916858 0.880407 0.709813 O\n0.071194 0.386530 0.927572 O\n0.930980 0.616855 0.311635 O\n0.091104 0.395439 0.406076 O\n0.908744 0.603783 0.802021 O\n0.562540 0.388639 0.390708 O\n0.419064 0.589543 0.811887 O\n0.415346 0.589813 0.287911 O\n0.584693 0.408008 0.879370 O\n0.241124 0.197134 0.404579 O\n0.758129 0.799349 0.602156 O\n0.228735 0.778911 0.110764 O\n0.774258 0.219759 0.892685 O\n0.774258 0.780241 0.107315 O\n0.228735 0.221089 0.889236 O\n0.758129 0.200651 0.397844 O\n0.241124 0.802866 0.595421 O\n0.584693 0.591992 0.120630 O\n0.415346 0.410187 0.712089 O\n0.419064 0.410457 0.188113 O\n0.562540 0.611361 0.609292 O\n0.908744 0.396217 0.197979 O\n0.091104 0.604561 0.593924 O\n0.930980 0.383145 0.688365 O\n0.071194 0.613470 0.072428 O\n0.916858 0.119593 0.290187 O\n0.080062 0.879399 0.408466 O\n0.595305 0.925703 0.382075 O\n0.406438 0.071650 0.310060 O\n0.745846 0.284511 0.125638 O\n0.252578 0.716602 0.408041 O\n0.745654 0.701222 0.379298 O\n0.261621 0.314378 0.071686 O\n0.107268 0.111111 0.111935 O\n0.900722 0.896635 0.208657 O\n0.560333 0.106020 0.101603 O\n0.440638 0.892263 0.206549 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.473929175576091,
"density_atomic": 0.0639631233378647,
"volume": 1219.4526459877513,
"volume_molar": 9.415019851657291,
"formula_full": "Li6 Fe12 Si12 O48",
"formula_reduced": "LiFe2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -598.13144135,
"energy_per_atom": -7.668351812179488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.08344135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.791000Z",
"spacegroup": 3
},
{
"id": "mp-758656",
"created_at": "2022-09-04T14:45:04.168497Z",
"structure_string": "Li4 Mn14 O24\n1.0\n9.011227 0.000000 0.000000\n0.000000 5.228864 0.000000\n0.000000 2.043171 9.797653\nLi Mn O\n4 14 24\ndirect\n0.911111 0.492668 0.269207 Li\n0.580791 0.747254 0.499012 Li\n0.411111 0.507332 0.730793 Li\n0.080791 0.252746 0.500988 Li\n0.916230 0.238705 0.014037 Mn\n0.923426 0.757303 0.503474 Mn\n0.744416 0.241310 0.511210 Mn\n0.741139 0.998264 0.262953 Mn\n0.747706 0.756826 0.993366 Mn\n0.583058 0.256255 0.989512 Mn\n0.756778 0.505403 0.742758 Mn\n0.423426 0.242697 0.496526 Mn\n0.416230 0.761295 0.985963 Mn\n0.247706 0.243174 0.006634 Mn\n0.241139 0.001736 0.737047 Mn\n0.244416 0.758690 0.488790 Mn\n0.256778 0.494597 0.257242 Mn\n0.083058 0.743745 0.010488 Mn\n0.897345 0.119590 0.399083 O\n0.884180 0.876822 0.118436 O\n0.770823 0.841330 0.622110 O\n0.917513 0.607758 0.914861 O\n0.742752 0.166276 0.878786 O\n0.895034 0.402418 0.611706 O\n0.596025 0.124792 0.398827 O\n0.770531 0.662792 0.382674 O\n0.581241 0.888324 0.085839 O\n0.762197 0.336206 0.130633 O\n0.607392 0.609295 0.876998 O\n0.581358 0.370299 0.605089 O\n0.384180 0.123178 0.881564 O\n0.397345 0.880410 0.600917 O\n0.270823 0.158670 0.377890 O\n0.395034 0.597582 0.388294 O\n0.242752 0.833724 0.121214 O\n0.417513 0.392242 0.085139 O\n0.081241 0.111676 0.914161 O\n0.270531 0.337208 0.617326 O\n0.096025 0.875208 0.601173 O\n0.262197 0.663794 0.869367 O\n0.081358 0.629701 0.394911 O\n0.107392 0.390705 0.123002 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.247587699104712,
"density_atomic": 0.09097791089449282,
"volume": 461.65052139642387,
"volume_molar": 6.619343861372991,
"formula_full": "Li4 Mn14 O24",
"formula_reduced": "Li2Mn7O12",
"formula_anonymous": "A2B7C12",
"energy": -338.97091196,
"energy_per_atom": -8.070735999047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.13091196,
"band_gap": 0.2588999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.336000Z",
"spacegroup": 4
}
]
}