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=26",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=24",
"results": [
{
"id": "mp-1204955",
"created_at": "2022-09-04T14:44:30.725487Z",
"structure_string": "K12 Fe24 F76\n1.0\n7.882225 -0.000000 0.000000\n-3.941113 9.297259 0.000000\n0.000000 0.000000 22.663256\nK Fe F\n12 24 76\ndirect\n0.367658 0.735316 0.750000 K\n0.632342 0.264684 0.250000 K\n0.859925 0.719850 0.750000 K\n0.140075 0.280150 0.250000 K\n0.098339 0.196678 0.950133 K\n0.901661 0.803322 0.049867 K\n0.098339 0.196678 0.549867 K\n0.901661 0.803322 0.450133 K\n0.584052 0.168103 0.935726 K\n0.415948 0.831897 0.064274 K\n0.584052 0.168103 0.564274 K\n0.415948 0.831897 0.435726 K\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.286734 0.072487 0.750000 Fe\n0.214247 0.927513 0.250000 Fe\n0.713266 0.927513 0.250000 Fe\n0.785753 0.072487 0.750000 Fe\n0.961941 0.423649 0.834493 Fe\n0.538292 0.576351 0.165507 Fe\n0.961941 0.423649 0.665507 Fe\n0.538292 0.576351 0.334493 Fe\n0.038059 0.576351 0.165507 Fe\n0.461708 0.423649 0.834493 Fe\n0.038059 0.576351 0.334493 Fe\n0.461708 0.423649 0.665507 Fe\n0.159189 0.820627 0.891489 Fe\n0.338561 0.179373 0.108511 Fe\n0.159189 0.820627 0.608511 Fe\n0.338561 0.179373 0.391489 Fe\n0.840811 0.179373 0.108511 Fe\n0.661439 0.820627 0.891489 Fe\n0.840811 0.179373 0.391489 Fe\n0.661439 0.820627 0.608511 Fe\n0.227017 0.997592 0.931453 F\n0.229425 0.002408 0.068547 F\n0.227017 0.997592 0.568547 F\n0.229425 0.002408 0.431453 F\n0.772983 0.002408 0.068547 F\n0.770575 0.997592 0.931453 F\n0.772983 0.002408 0.431453 F\n0.770575 0.997592 0.568547 F\n0.126635 0.716048 0.965386 F\n0.410587 0.283952 0.034614 F\n0.126635 0.716048 0.534614 F\n0.410587 0.283952 0.465386 F\n0.873365 0.283952 0.034614 F\n0.589413 0.716048 0.965386 F\n0.873365 0.283952 0.465386 F\n0.589413 0.716048 0.534614 F\n0.198579 0.397157 0.844607 F\n0.801421 0.602843 0.155393 F\n0.198579 0.397157 0.655393 F\n0.801421 0.602843 0.344607 F\n0.730211 0.460422 0.823887 F\n0.269789 0.539578 0.176113 F\n0.730211 0.460422 0.676113 F\n0.269789 0.539578 0.323887 F\n0.096183 0.633956 0.845922 F\n0.462227 0.366044 0.154078 F\n0.096183 0.633956 0.654078 F\n0.462227 0.366044 0.345922 F\n0.903817 0.366044 0.154078 F\n0.537773 0.633956 0.845922 F\n0.903817 0.366044 0.345922 F\n0.537773 0.633956 0.654078 F\n0.022462 0.475137 0.750000 F\n0.547325 0.524863 0.250000 F\n0.977538 0.524863 0.250000 F\n0.452675 0.475137 0.750000 F\n0.236266 0.472533 0.993156 F\n0.763734 0.527467 0.006844 F\n0.236266 0.472533 0.506844 F\n0.763734 0.527467 0.493156 F\n0.179452 0.901047 0.812360 F\n0.278405 0.098953 0.187640 F\n0.179452 0.901047 0.687640 F\n0.278405 0.098953 0.312360 F\n0.820548 0.098953 0.187640 F\n0.721595 0.901047 0.812360 F\n0.820548 0.098953 0.312360 F\n0.721595 0.901047 0.687640 F\n0.914144 0.386627 0.917784 F\n0.527516 0.613373 0.082216 F\n0.914144 0.386627 0.582216 F\n0.527516 0.613373 0.417784 F\n0.085856 0.613373 0.082216 F\n0.472484 0.386627 0.917784 F\n0.085856 0.613373 0.417784 F\n0.472484 0.386627 0.582216 F\n0.423797 0.847593 0.886841 F\n0.576203 0.152407 0.113159 F\n0.423797 0.847593 0.613159 F\n0.576203 0.152407 0.386841 F\n0.048124 0.096247 0.750000 F\n0.951876 0.903753 0.250000 F\n0.832397 0.223893 0.817839 F\n0.608503 0.776107 0.182161 F\n0.832397 0.223893 0.682161 F\n0.608503 0.776107 0.317839 F\n0.167603 0.776107 0.182161 F\n0.391497 0.223893 0.817839 F\n0.167603 0.776107 0.317839 F\n0.391497 0.223893 0.682161 F\n0.515285 0.030570 0.750000 F\n0.484715 0.969430 0.250000 F\n0.892340 0.784680 0.890476 F\n0.107660 0.215320 0.109524 F\n0.892340 0.784680 0.609524 F\n0.107660 0.215320 0.390476 F\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"Fe",
"F"
],
"chemical_system": "F-Fe-K",
"density": 3.2527617474331025,
"density_atomic": 0.06743602466616627,
"volume": 1660.8333684324098,
"volume_molar": 8.930153860361528,
"formula_full": "K12 Fe24 F76",
"formula_reduced": "K3Fe6F19",
"formula_anonymous": "A3B6C19",
"energy": -668.93335169,
"energy_per_atom": -5.972619211517857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.67735169,
"band_gap": 0.0022999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0007594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.284000Z",
"spacegroup": 63
},
{
"id": "mp-504886",
"created_at": "2022-09-04T14:47:15.782639Z",
"structure_string": "Gd16 O24\n1.0\n-5.431140 5.431140 5.431140\n5.431140 -5.431140 5.431140\n5.431140 5.431140 -5.431140\nGd O\n16 24\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.218615 0.968615 0.250000 Gd\n0.531385 0.750000 0.281385 Gd\n0.750000 0.281385 0.531385 Gd\n0.968615 0.250000 0.218615 Gd\n0.250000 0.218615 0.968615 Gd\n0.281385 0.531385 0.750000 Gd\n0.718615 0.468615 0.250000 Gd\n0.031385 0.750000 0.781385 Gd\n0.750000 0.781385 0.031385 Gd\n0.468615 0.250000 0.718615 Gd\n0.250000 0.718615 0.468615 Gd\n0.781385 0.031385 0.750000 Gd\n0.470344 0.229536 0.458478 O\n0.270464 0.740809 0.228942 O\n0.759191 0.029656 0.488133 O\n0.011867 0.041522 0.271058 O\n0.740809 0.228942 0.270464 O\n0.488133 0.759191 0.029656 O\n0.041522 0.271058 0.011867 O\n0.458478 0.470344 0.229536 O\n0.229536 0.458478 0.470344 O\n0.228942 0.270464 0.740809 O\n0.029656 0.488133 0.759191 O\n0.271058 0.011867 0.041522 O\n0.541522 0.529656 0.770464 O\n0.970344 0.511867 0.240809 O\n0.988133 0.958478 0.728942 O\n0.771058 0.729536 0.259191 O\n0.511867 0.240809 0.970344 O\n0.728942 0.988133 0.958478 O\n0.729536 0.259191 0.771058 O\n0.770464 0.541522 0.529656 O\n0.529656 0.770464 0.541522 O\n0.240809 0.970344 0.511867 O\n0.958478 0.728942 0.988133 O\n0.259191 0.771058 0.729536 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Gd",
"O"
],
"chemical_system": "Gd-O",
"density": 7.514705302816007,
"density_atomic": 0.06242046597626616,
"volume": 640.8154661198622,
"volume_molar": 9.647702345397054,
"formula_full": "Gd16 O24",
"formula_reduced": "Gd2O3",
"formula_anonymous": "A2B3",
"energy": -499.78549164,
"energy_per_atom": -12.494637291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.29749164,
"band_gap": 2.9411000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 112.0006871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.297000Z",
"spacegroup": 206
},
{
"id": "mp-1199792",
"created_at": "2022-09-04T14:43:53.925597Z",
"structure_string": "Gd16 Si12 S48\n1.0\n9.724454 0.000000 -2.195527\n0.000000 11.102806 0.000000\n-0.015620 0.000000 16.631019\nGd Si S\n16 12 48\ndirect\n0.889123 0.482722 0.375273 Gd\n0.389123 0.017278 0.875273 Gd\n0.110877 0.517278 0.624727 Gd\n0.610877 0.982722 0.124727 Gd\n0.623033 0.152426 0.440359 Gd\n0.123033 0.347574 0.940359 Gd\n0.376967 0.847574 0.559641 Gd\n0.876967 0.652426 0.059641 Gd\n0.967725 0.876299 0.369727 Gd\n0.467725 0.623701 0.869727 Gd\n0.032275 0.123701 0.630273 Gd\n0.532275 0.376299 0.130273 Gd\n0.177132 0.260004 0.210874 Gd\n0.677132 0.239996 0.710874 Gd\n0.822868 0.739996 0.789126 Gd\n0.322868 0.760004 0.289126 Gd\n0.277879 0.053217 0.383216 Si\n0.777879 0.446783 0.883216 Si\n0.722121 0.946783 0.616784 Si\n0.222121 0.553217 0.116784 Si\n0.800259 0.383372 0.560809 Si\n0.300259 0.116628 0.060809 Si\n0.199741 0.616628 0.439191 Si\n0.699741 0.883372 0.939191 Si\n0.790029 0.215376 0.266447 Si\n0.290029 0.284624 0.766447 Si\n0.209971 0.784624 0.733553 Si\n0.709971 0.715376 0.233553 Si\n0.993899 0.276241 0.311260 S\n0.493899 0.223759 0.811260 S\n0.006101 0.723759 0.688740 S\n0.506101 0.776241 0.188740 S\n0.081535 0.653722 0.317483 S\n0.581535 0.846278 0.817483 S\n0.918465 0.346278 0.682517 S\n0.418465 0.153722 0.182517 S\n0.752157 0.712583 0.363612 S\n0.252157 0.787417 0.863612 S\n0.247843 0.287417 0.636388 S\n0.747843 0.212583 0.136388 S\n0.653216 0.335442 0.311036 S\n0.153216 0.164558 0.811036 S\n0.346784 0.664558 0.688964 S\n0.846784 0.835442 0.188964 S\n0.885914 0.261472 0.486550 S\n0.385914 0.238528 0.986550 S\n0.114086 0.738528 0.513450 S\n0.614086 0.761472 0.013450 S\n0.592234 0.346762 0.553946 S\n0.092234 0.153238 0.053946 S\n0.407766 0.653238 0.446054 S\n0.907766 0.846762 0.946054 S\n0.455218 0.937071 0.406185 S\n0.955218 0.562929 0.906185 S\n0.544782 0.062929 0.593815 S\n0.044782 0.437071 0.093815 S\n0.151166 0.979395 0.273382 S\n0.651166 0.520605 0.773382 S\n0.848834 0.020605 0.726618 S\n0.348834 0.479395 0.226618 S\n0.833233 0.974820 0.522568 S\n0.333233 0.525180 0.022568 S\n0.166767 0.025180 0.477432 S\n0.666767 0.474820 0.977432 S\n0.347489 0.229830 0.373146 S\n0.847489 0.270170 0.873146 S\n0.652511 0.770170 0.626854 S\n0.152511 0.729830 0.126854 S\n0.843171 0.557905 0.527978 S\n0.343171 0.942095 0.027978 S\n0.156829 0.442095 0.472022 S\n0.656829 0.057905 0.972022 S\n0.742482 0.043566 0.311672 S\n0.242482 0.456434 0.811672 S\n0.257518 0.956434 0.688328 S\n0.757518 0.543566 0.188328 S\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Gd",
"Si",
"S"
],
"chemical_system": "Gd-S-Si",
"density": 4.062572547884776,
"density_atomic": 0.04233395620737971,
"volume": 1795.249176044444,
"volume_molar": 14.225320049228502,
"formula_full": "Gd16 Si12 S48",
"formula_reduced": "Gd4(SiS4)3",
"formula_anonymous": "A3B4C12",
"energy": -621.0304725999999,
"energy_per_atom": -8.171453586842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.8864726,
"band_gap": 1.2058000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0005283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.616000Z",
"spacegroup": 14
},
{
"id": "mp-1185276",
"created_at": "2022-09-04T14:45:57.252972Z",
"structure_string": "Fe24 O32\n1.0\n6.106033 -0.001078 -0.005806\n-0.001046 6.106173 -0.000199\n-0.015693 -0.000140 17.060455\nFe O\n24 32\ndirect\n0.498821 0.750533 0.369064 Fe\n0.499175 0.244500 0.868411 Fe\n0.002123 0.250595 0.121545 Fe\n0.000252 0.755755 0.624122 Fe\n0.002552 0.753190 0.121807 Fe\n0.000191 0.250654 0.622369 Fe\n0.995585 0.495591 0.309175 Fe\n0.000308 0.497705 0.810494 Fe\n0.244299 0.499454 0.998368 Fe\n0.750780 0.500234 0.495912 Fe\n0.753984 0.499259 0.996970 Fe\n0.248911 0.500151 0.495333 Fe\n0.499427 0.000893 0.055794 Fe\n0.499735 0.996115 0.556617 Fe\n0.503750 0.502025 0.182719 Fe\n0.499943 0.505403 0.682146 Fe\n0.998941 0.002981 0.432481 Fe\n0.000712 0.998814 0.933388 Fe\n0.251427 0.998731 0.244568 Fe\n0.749614 0.001977 0.744879 Fe\n0.754184 0.996751 0.242398 Fe\n0.250185 0.001289 0.744483 Fe\n0.498952 0.246691 0.368529 Fe\n0.499789 0.753110 0.870242 Fe\n0.988260 0.760337 0.248420 O\n0.999830 0.242216 0.746124 O\n0.510709 0.241748 0.250960 O\n0.500535 0.757420 0.749027 O\n0.992413 0.233172 0.247206 O\n0.000365 0.747353 0.741578 O\n0.249701 0.500006 0.117902 O\n0.761171 0.510566 0.614925 O\n0.756201 0.501489 0.116711 O\n0.238701 0.510409 0.614503 O\n0.244109 0.000501 0.118720 O\n0.763101 0.990287 0.617399 O\n0.749295 0.002241 0.124510 O\n0.238075 0.990003 0.617714 O\n0.500395 0.729866 0.991619 O\n0.500341 0.269873 0.492787 O\n0.999390 0.718389 0.996583 O\n0.999788 0.270961 0.495782 O\n0.500093 0.270020 0.991189 O\n0.500088 0.727167 0.494112 O\n0.999097 0.280220 0.996476 O\n0.000041 0.730185 0.497095 O\n0.260134 0.488942 0.374884 O\n0.730707 0.500067 0.874319 O\n0.737692 0.489091 0.376665 O\n0.269032 0.499759 0.874783 O\n0.263692 0.010216 0.373685 O\n0.718330 0.999360 0.869894 O\n0.737247 0.009618 0.368677 O\n0.280721 0.998645 0.869380 O\n0.507803 0.764839 0.246928 O\n0.499287 0.252608 0.747613 O\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.83540399589643,
"density_atomic": 0.08803787653821743,
"volume": 636.0898536176106,
"volume_molar": 6.8403975615947274,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -450.4533037,
"energy_per_atom": -8.043808994642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.3253037,
"band_gap": 0.637,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0001204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.172000Z",
"spacegroup": 1
},
{
"id": "mp-764930",
"created_at": "2022-09-04T14:42:54.306769Z",
"structure_string": "Sr2 Fe23 O38\n1.0\n-5.934534 0.000000 0.000000\n2.965307 5.164872 0.000000\n-0.050989 -0.096246 -23.264967\nSr Fe O\n2 23 38\ndirect\n0.337057 0.668986 0.748748 Sr\n0.673253 0.331072 0.250434 Sr\n0.167185 0.335573 0.611910 Fe\n0.167614 0.335182 0.891334 Fe\n0.332233 0.660350 0.194606 Fe\n0.332031 0.665643 0.026759 Fe\n0.663186 0.832608 0.607228 Fe\n0.334972 0.665733 0.309563 Fe\n0.998909 0.001611 0.999715 Fe\n0.998603 0.998431 0.501300 Fe\n0.998626 0.997365 0.750995 Fe\n0.331782 0.667836 0.474961 Fe\n0.664684 0.831161 0.891455 Fe\n0.169070 0.832227 0.890527 Fe\n0.168117 0.832849 0.607111 Fe\n0.833235 0.165067 0.109578 Fe\n0.836761 0.172577 0.393918 Fe\n0.666491 0.334634 0.689334 Fe\n0.666329 0.336192 0.973596 Fe\n0.666028 0.331360 0.528738 Fe\n0.667427 0.331877 0.808473 Fe\n0.334758 0.164972 0.390593 Fe\n0.332852 0.163628 0.108511 Fe\n0.835815 0.667645 0.108554 Fe\n0.830637 0.665252 0.390725 Fe\n0.152777 0.308823 0.050624 O\n0.150843 0.311173 0.447435 O\n0.496896 0.502581 0.849947 O\n0.500338 0.518399 0.651163 O\n0.189673 0.385285 0.246112 O\n0.332021 0.666886 0.943824 O\n0.334978 0.671464 0.557849 O\n0.690891 0.847679 0.050299 O\n0.998921 0.000633 0.146309 O\n0.992365 0.004137 0.353176 O\n0.995095 0.991515 0.650371 O\n0.684929 0.833706 0.449597 O\n0.000615 0.999950 0.846832 O\n0.608538 0.805476 0.248086 O\n0.015407 0.518129 0.650739 O\n0.012249 0.504394 0.848318 O\n0.198166 0.804967 0.250660 O\n0.838967 0.148552 0.554926 O\n0.846315 0.154009 0.948577 O\n0.491039 0.984364 0.648795 O\n0.494810 0.988350 0.848028 O\n0.516607 0.014164 0.349449 O\n0.498891 0.999446 0.150953 O\n0.152030 0.848804 0.050600 O\n0.157779 0.845092 0.447744 O\n0.816868 0.182573 0.747744 O\n0.001124 0.502481 0.151080 O\n0.998282 0.505459 0.347775 O\n0.665119 0.332103 0.444944 O\n0.668310 0.333319 0.056675 O\n0.365398 0.183445 0.748430 O\n0.305134 0.151558 0.948567 O\n0.309143 0.150158 0.554727 O\n0.815075 0.632846 0.750429 O\n0.502595 0.498748 0.151085 O\n0.500726 0.495465 0.347672 O\n0.848525 0.695117 0.948633 O\n0.844497 0.688524 0.555692 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 4.814796755159211,
"density_atomic": 0.08834702371239965,
"volume": 713.0970275250805,
"volume_molar": 6.816461389354968,
"formula_full": "Sr2 Fe23 O38",
"formula_reduced": "Sr2Fe23O38",
"formula_anonymous": "A2B23C38",
"energy": -490.83895453,
"energy_per_atom": -7.791094516349207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.84495453,
"band_gap": 0.0120999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.000088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.035000Z",
"spacegroup": 1
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.97899099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
"id": "mp-1181813",
"created_at": "2022-09-04T14:46:04.637398Z",
"structure_string": "Fe24 O32\n1.0\n6.088172 0.000000 0.000000\n0.000000 6.089138 0.000000\n0.000000 0.000000 17.292733\nFe O\n24 32\ndirect\n0.506504 0.000000 0.809959 Fe\n0.245632 0.500000 0.376229 Fe\n0.754459 0.000000 0.624635 Fe\n0.493496 0.000000 0.309959 Fe\n0.998015 0.500000 0.063196 Fe\n0.507311 0.500000 0.685137 Fe\n0.001985 0.500000 0.563196 Fe\n0.500250 0.251054 0.498703 Fe\n0.492689 0.500000 0.185137 Fe\n0.999109 0.000000 0.438294 Fe\n0.008392 0.746561 0.750563 Fe\n0.500250 0.748946 0.498703 Fe\n0.741804 0.500000 0.378040 Fe\n0.741504 0.000000 0.122637 Fe\n0.258196 0.500000 0.878040 Fe\n0.258496 0.000000 0.622637 Fe\n0.754368 0.500000 0.876229 Fe\n0.000891 0.000000 0.938294 Fe\n0.499750 0.251054 0.998703 Fe\n0.499750 0.748946 0.998703 Fe\n0.991608 0.253439 0.250563 Fe\n0.991608 0.746561 0.250563 Fe\n0.245541 0.000000 0.124635 Fe\n0.008392 0.253439 0.750563 Fe\n0.995859 0.262992 0.371421 O\n0.005779 0.774273 0.634484 O\n0.494542 0.734239 0.370894 O\n0.994221 0.774273 0.134484 O\n0.761496 0.000000 0.248381 O\n0.771323 0.500000 0.257817 O\n0.506339 0.780233 0.624919 O\n0.228677 0.500000 0.757817 O\n0.493661 0.219767 0.124919 O\n0.752306 0.000000 0.005029 O\n0.506339 0.219767 0.624919 O\n0.251882 0.000000 0.004739 O\n0.215115 0.500000 0.257849 O\n0.995859 0.737008 0.371421 O\n0.247694 0.000000 0.505029 O\n0.784885 0.500000 0.757849 O\n0.774888 0.000000 0.748333 O\n0.225112 0.000000 0.248333 O\n0.254581 0.500000 0.990041 O\n0.494542 0.265761 0.370894 O\n0.748118 0.000000 0.504739 O\n0.004141 0.262992 0.871421 O\n0.745419 0.500000 0.490041 O\n0.493661 0.780233 0.124919 O\n0.263420 0.500000 0.489519 O\n0.994221 0.225727 0.134484 O\n0.005779 0.225727 0.634484 O\n0.505458 0.265761 0.870894 O\n0.505458 0.734239 0.870894 O\n0.736580 0.500000 0.989519 O\n0.004141 0.737008 0.871421 O\n0.238504 0.000000 0.748381 O\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.797830125382538,
"density_atomic": 0.08735377159555448,
"volume": 641.0713467448027,
"volume_molar": 6.893967655892803,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -451.0332108,
"energy_per_atom": -8.054164478571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.9052108,
"band_gap": 0.9056000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.383000Z",
"spacegroup": 26
},
{
"id": "mp-1204314",
"created_at": "2022-09-04T14:45:32.553544Z",
"structure_string": "Gd16 B48 O96\n1.0\n0.000000 7.481376 0.000000\n0.000000 -0.000000 12.415241\n16.171564 0.000000 0.000000\nGd B O\n16 48 96\ndirect\n0.250000 0.566988 0.671652 Gd\n0.250000 0.933012 0.171652 Gd\n0.750000 0.433012 0.328348 Gd\n0.750000 0.066988 0.828348 Gd\n0.750000 0.492686 0.620382 Gd\n0.750000 0.007314 0.120382 Gd\n0.250000 0.507314 0.379618 Gd\n0.250000 0.992686 0.879618 Gd\n0.250000 0.912407 0.548037 Gd\n0.250000 0.587593 0.048037 Gd\n0.750000 0.087593 0.451963 Gd\n0.750000 0.412407 0.951963 Gd\n0.750000 0.770621 0.627516 Gd\n0.750000 0.729379 0.127516 Gd\n0.250000 0.229379 0.372484 Gd\n0.250000 0.270621 0.872484 Gd\n0.929472 0.686250 0.782798 B\n0.570528 0.813750 0.282798 B\n0.429472 0.313750 0.217202 B\n0.070528 0.186250 0.717202 B\n0.070528 0.313750 0.217202 B\n0.429472 0.186250 0.717202 B\n0.570528 0.686250 0.782798 B\n0.929472 0.813750 0.282798 B\n0.926729 0.845509 0.441860 B\n0.573271 0.654491 0.941860 B\n0.426729 0.154491 0.558140 B\n0.073271 0.345509 0.058140 B\n0.073271 0.154491 0.558140 B\n0.426729 0.345509 0.058140 B\n0.573271 0.845509 0.441860 B\n0.926729 0.654491 0.941860 B\n0.061278 0.679185 0.530069 B\n0.438722 0.820815 0.030069 B\n0.561278 0.320815 0.469931 B\n0.938722 0.179185 0.969931 B\n0.938722 0.320815 0.469931 B\n0.561278 0.179185 0.969931 B\n0.438722 0.679185 0.530069 B\n0.061278 0.820815 0.030069 B\n0.923631 0.017545 0.653834 B\n0.576369 0.482455 0.153834 B\n0.423631 0.982455 0.346166 B\n0.076369 0.517545 0.846166 B\n0.076369 0.982455 0.346166 B\n0.423631 0.517545 0.846166 B\n0.576369 0.017545 0.653834 B\n0.923631 0.482455 0.153834 B\n0.077071 0.355496 0.610262 B\n0.422929 0.144504 0.110262 B\n0.577071 0.644504 0.389738 B\n0.922929 0.855496 0.889738 B\n0.922929 0.644504 0.389738 B\n0.577071 0.855496 0.889738 B\n0.422929 0.355496 0.610262 B\n0.077071 0.144504 0.110262 B\n0.931131 0.370668 0.757196 B\n0.568869 0.129332 0.257196 B\n0.431131 0.629332 0.242804 B\n0.068869 0.870668 0.742804 B\n0.068869 0.629332 0.242804 B\n0.431131 0.870668 0.742804 B\n0.568869 0.370668 0.757196 B\n0.931131 0.129332 0.257196 B\n0.750000 0.962224 0.660003 O\n0.750000 0.537776 0.160003 O\n0.250000 0.037776 0.339997 O\n0.250000 0.462224 0.839997 O\n0.061239 0.600791 0.781940 O\n0.438761 0.899209 0.281940 O\n0.561239 0.399209 0.218060 O\n0.938761 0.100791 0.718060 O\n0.938761 0.399209 0.218060 O\n0.561239 0.100791 0.718060 O\n0.438761 0.600791 0.781940 O\n0.061239 0.899209 0.281940 O\n0.054868 0.932631 0.428804 O\n0.445132 0.567369 0.928804 O\n0.554868 0.067369 0.571196 O\n0.945132 0.432631 0.071196 O\n0.945132 0.067369 0.571196 O\n0.554868 0.432631 0.071196 O\n0.445132 0.932631 0.428804 O\n0.054868 0.567369 0.928804 O\n0.937209 0.376266 0.549067 O\n0.562791 0.123734 0.049067 O\n0.437209 0.623734 0.450933 O\n0.062791 0.876266 0.950933 O\n0.062791 0.623734 0.450933 O\n0.437209 0.876266 0.950933 O\n0.562791 0.376266 0.549067 O\n0.937209 0.123734 0.049067 O\n0.926813 0.734171 0.870631 O\n0.573187 0.765829 0.370631 O\n0.426813 0.265829 0.129369 O\n0.073187 0.234171 0.629369 O\n0.073187 0.265829 0.129369 O\n0.426813 0.234171 0.629369 O\n0.573187 0.734171 0.870631 O\n0.926813 0.765829 0.370631 O\n0.033726 0.420473 0.684967 O\n0.466274 0.079527 0.184967 O\n0.533726 0.579527 0.315033 O\n0.966274 0.920473 0.815033 O\n0.966274 0.579527 0.315033 O\n0.533726 0.920473 0.815033 O\n0.466274 0.420473 0.684967 O\n0.033726 0.079527 0.184967 O\n0.250000 0.697547 0.562667 O\n0.250000 0.802453 0.062667 O\n0.750000 0.302453 0.437333 O\n0.750000 0.197547 0.937333 O\n0.750000 0.361802 0.725038 O\n0.750000 0.138198 0.225038 O\n0.250000 0.638198 0.274962 O\n0.250000 0.861802 0.774962 O\n0.961070 0.624646 0.594616 O\n0.538930 0.875354 0.094616 O\n0.461070 0.375354 0.405384 O\n0.038930 0.124646 0.905384 O\n0.038930 0.375354 0.405384 O\n0.461070 0.124646 0.905384 O\n0.538930 0.624646 0.594616 O\n0.961070 0.875354 0.094616 O\n0.062416 0.934201 0.665641 O\n0.437584 0.565799 0.165641 O\n0.562416 0.065799 0.334359 O\n0.937584 0.434201 0.834359 O\n0.937584 0.065799 0.334359 O\n0.562416 0.434201 0.834359 O\n0.437584 0.934201 0.665641 O\n0.062416 0.565799 0.165641 O\n0.250000 0.392083 0.579336 O\n0.250000 0.107917 0.079336 O\n0.750000 0.607917 0.420664 O\n0.750000 0.892083 0.920664 O\n0.750000 0.646926 0.755069 O\n0.750000 0.853074 0.255069 O\n0.250000 0.353074 0.244931 O\n0.250000 0.146926 0.744931 O\n0.250000 0.104519 0.548339 O\n0.250000 0.395481 0.048339 O\n0.750000 0.895481 0.451661 O\n0.750000 0.604519 0.951661 O\n0.980491 0.791259 0.519473 O\n0.519509 0.708741 0.019473 O\n0.480491 0.208741 0.480527 O\n0.019509 0.291259 0.980527 O\n0.019509 0.208741 0.480527 O\n0.480491 0.291259 0.980527 O\n0.519509 0.791259 0.519473 O\n0.980491 0.708741 0.019473 O\n0.982610 0.768767 0.724364 O\n0.517390 0.731233 0.224364 O\n0.482610 0.231233 0.275636 O\n0.017390 0.268767 0.775636 O\n0.017390 0.231233 0.275636 O\n0.482610 0.268767 0.775636 O\n0.517390 0.768767 0.724364 O\n0.982610 0.731233 0.224364 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.053116893572809,
"density_atomic": 0.10652004036813839,
"volume": 1502.0647706012155,
"volume_molar": 5.653528424498519,
"formula_full": "Gd16 B48 O96",
"formula_reduced": "Gd(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1528.8931459700002,
"energy_per_atom": -9.5555821623125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1462.94114597,
"band_gap": 2.5524,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 112.0000548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.888000Z",
"spacegroup": 62
},
{
"id": "mp-1197930",
"created_at": "2022-09-04T14:42:57.775120Z",
"structure_string": "Cs4 Li8 Gd16 B20 O60\n1.0\n0.000000 -6.514198 0.000000\n-10.351448 0.000000 2.820131\n-0.004827 0.000000 -20.257309\nCs Li Gd B O\n4 8 16 20 60\ndirect\n0.095161 0.944825 0.641483 Cs\n0.904839 0.055175 0.358517 Cs\n0.095161 0.555175 0.858517 Cs\n0.904839 0.444825 0.141483 Cs\n0.978402 0.862365 0.846725 Li\n0.021598 0.137635 0.153275 Li\n0.978402 0.637635 0.653275 Li\n0.021598 0.362365 0.346725 Li\n0.985985 0.221987 0.842107 Li\n0.014015 0.778013 0.157893 Li\n0.985985 0.278013 0.657893 Li\n0.014015 0.721987 0.342107 Li\n0.341827 0.044412 0.849945 Gd\n0.658173 0.955588 0.150055 Gd\n0.341827 0.455588 0.650055 Gd\n0.658173 0.544412 0.349945 Gd\n0.597137 0.250000 0.750000 Gd\n0.402863 0.750000 0.250000 Gd\n0.590170 0.750000 0.750000 Gd\n0.409830 0.250000 0.250000 Gd\n0.645569 0.143146 0.553337 Gd\n0.354431 0.856854 0.446663 Gd\n0.645569 0.356855 0.946663 Gd\n0.354431 0.643146 0.053337 Gd\n0.648984 0.656791 0.546433 Gd\n0.351016 0.343209 0.453567 Gd\n0.648984 0.843209 0.953567 Gd\n0.351016 0.156791 0.046433 Gd\n0.783757 0.048288 0.850173 B\n0.216243 0.951712 0.149827 B\n0.783757 0.451712 0.649827 B\n0.216243 0.548288 0.350173 B\n0.165782 0.250000 0.750000 B\n0.834218 0.750000 0.250000 B\n0.158697 0.750000 0.750000 B\n0.841303 0.250000 0.250000 B\n0.194041 0.156980 0.549618 B\n0.805959 0.843020 0.450382 B\n0.194041 0.343020 0.950382 B\n0.805959 0.656980 0.049618 B\n0.202347 0.643376 0.543591 B\n0.797653 0.356624 0.456409 B\n0.202347 0.856624 0.956409 B\n0.797653 0.143376 0.043591 B\n0.593377 0.956999 0.676637 B\n0.406623 0.043001 0.323363 B\n0.593377 0.543001 0.823363 B\n0.406623 0.456999 0.176637 B\n0.989980 0.041036 0.839845 O\n0.010020 0.958964 0.160155 O\n0.989980 0.458964 0.660155 O\n0.010020 0.541036 0.339845 O\n0.674465 0.161736 0.851500 O\n0.325535 0.838264 0.148500 O\n0.674465 0.338264 0.648500 O\n0.325535 0.661736 0.351500 O\n0.674501 0.941655 0.859602 O\n0.325499 0.058345 0.140398 O\n0.674501 0.558345 0.640398 O\n0.325499 0.441655 0.359602 O\n0.954804 0.250000 0.750000 O\n0.045196 0.750000 0.250000 O\n0.277020 0.221954 0.802608 O\n0.722980 0.778046 0.197392 O\n0.277020 0.278046 0.697392 O\n0.722980 0.721954 0.302607 O\n0.947302 0.750000 0.750000 O\n0.052698 0.250000 0.250000 O\n0.268674 0.682214 0.693044 O\n0.731326 0.317786 0.306956 O\n0.268674 0.817786 0.806956 O\n0.731326 0.182214 0.193044 O\n0.995445 0.158872 0.569945 O\n0.004555 0.841128 0.430055 O\n0.995445 0.341128 0.930055 O\n0.004555 0.658872 0.069945 O\n0.308769 0.044728 0.527249 O\n0.691231 0.955272 0.472751 O\n0.308769 0.455272 0.972751 O\n0.691231 0.544728 0.027249 O\n0.310636 0.270179 0.553075 O\n0.689364 0.729821 0.446925 O\n0.310636 0.229821 0.946925 O\n0.689364 0.770179 0.053075 O\n0.000558 0.657705 0.561340 O\n0.999442 0.342295 0.438660 O\n0.000558 0.842295 0.938660 O\n0.999442 0.157705 0.061340 O\n0.321012 0.533680 0.547031 O\n0.678988 0.466320 0.452969 O\n0.321012 0.966320 0.952969 O\n0.678988 0.033680 0.047031 O\n0.318470 0.737447 0.524677 O\n0.681530 0.262553 0.475323 O\n0.318470 0.762553 0.975323 O\n0.681530 0.237447 0.024677 O\n0.496287 0.974497 0.739520 O\n0.503713 0.025503 0.260480 O\n0.496287 0.525503 0.760480 O\n0.503713 0.474497 0.239520 O\n0.649737 0.831613 0.643321 O\n0.350263 0.168387 0.356679 O\n0.649737 0.668387 0.856679 O\n0.350263 0.331613 0.143321 O\n0.635852 0.064675 0.652826 O\n0.364148 0.935325 0.347174 O\n0.635852 0.435325 0.847174 O\n0.364148 0.564675 0.152826 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Gd",
"B",
"O"
],
"chemical_system": "B-Cs-Gd-Li-O",
"density": 5.201795291899362,
"density_atomic": 0.0790590789630195,
"volume": 1366.0670149030934,
"volume_molar": 7.617266529018007,
"formula_full": "Cs4 Li8 Gd16 B20 O60",
"formula_reduced": "CsLi2Gd4(BO3)5",
"formula_anonymous": "AB2C4D5E15",
"energy": -1023.57701345,
"energy_per_atom": -9.477564939351852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -982.35701345,
"band_gap": 2.5666,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.821000Z",
"spacegroup": 13
},
{
"id": "mp-1245144",
"created_at": "2022-09-04T14:40:11.382646Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.231062 -0.523644 -0.409521\n-0.536426 10.878338 -0.255727\n-0.398879 -0.265212 9.414511\nCr Fe O\n16 16 48\ndirect\n0.919094 0.333886 0.892231 Cr\n0.470588 0.169953 0.034586 Cr\n0.782148 0.110452 0.470519 Cr\n0.209530 0.974394 0.097306 Cr\n0.874495 0.365070 0.590402 Cr\n0.435269 0.708338 0.476557 Cr\n0.141776 0.833335 0.735236 Cr\n0.487520 0.184214 0.651012 Cr\n0.194117 0.785220 0.317964 Cr\n0.647044 0.487653 0.672005 Cr\n0.362754 0.970292 0.847079 Cr\n0.122293 0.525518 0.641642 Cr\n0.775076 0.792470 0.641841 Cr\n0.971286 0.153687 0.046187 Cr\n0.955800 0.978488 0.276324 Cr\n0.568657 0.945459 0.553677 Cr\n0.263773 0.338481 0.151675 Fe\n0.765018 0.578430 0.050626 Fe\n0.022082 0.281172 0.391549 Fe\n0.687189 0.795939 0.269342 Fe\n0.570199 0.506563 0.303566 Fe\n0.662911 0.927190 0.037240 Fe\n0.101875 0.551150 0.945115 Fe\n0.383189 0.690762 0.115557 Fe\n0.872321 0.606221 0.415085 Fe\n0.725140 0.300969 0.199422 Fe\n0.142212 0.531092 0.274916 Fe\n0.259532 0.031050 0.481836 Fe\n0.364123 0.377653 0.482701 Fe\n0.905773 0.839010 0.949376 Fe\n0.567658 0.726414 0.834100 Fe\n0.988325 0.044600 0.678823 Fe\n0.047805 0.675099 0.345397 O\n0.301693 0.838157 0.474193 O\n0.649549 0.575723 0.864548 O\n0.592121 0.115214 0.497348 O\n0.783084 0.286851 0.407524 O\n0.804410 0.589408 0.606934 O\n0.550848 0.317776 0.084675 O\n0.109694 0.652997 0.768497 O\n0.947514 0.148150 0.839215 O\n0.425525 0.384675 0.293350 O\n0.913464 0.502988 0.991233 O\n0.726991 0.838920 0.849790 O\n0.278985 0.507188 0.597165 O\n0.510894 0.790675 0.998889 O\n0.457922 0.006305 0.675055 O\n0.186737 0.363900 0.337312 O\n0.533379 0.556410 0.494745 O\n0.154553 0.991172 0.643093 O\n0.974245 0.151005 0.251413 O\n0.327986 0.815007 0.769219 O\n0.952096 0.859799 0.736564 O\n0.411329 0.162125 0.850679 O\n0.539014 0.844430 0.386064 O\n0.993491 0.471374 0.485146 O\n0.830494 0.245313 0.040978 O\n0.928853 0.008409 0.472304 O\n0.772527 0.359639 0.738919 O\n0.183514 0.957001 0.893391 O\n0.217917 0.794339 0.126504 O\n0.311679 0.173764 0.121184 O\n0.759576 0.504019 0.255202 O\n0.087304 0.289679 0.035347 O\n0.938204 0.212123 0.577337 O\n0.512315 0.360086 0.632030 O\n0.756963 0.964336 0.239702 O\n0.150036 0.959627 0.303564 O\n0.999980 0.982919 0.068198 O\n0.739978 0.967014 0.610625 O\n0.566853 0.772361 0.635446 O\n0.818801 0.746611 0.108971 O\n0.609836 0.095453 0.035621 O\n0.801570 0.760864 0.430968 O\n0.307478 0.649121 0.317603 O\n0.029812 0.410464 0.744166 O\n0.242269 0.507177 0.081284 O\n0.331242 0.203423 0.527441 O\n0.390671 0.982620 0.043863 O\n0.566636 0.645847 0.196275 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.971338978378312,
"density_atomic": 0.0767327700449554,
"volume": 1042.579330227886,
"volume_molar": 7.848199350123566,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -657.79811866,
"energy_per_atom": -8.22247648325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.74211866,
"band_gap": 0.4407000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.311000Z",
"spacegroup": 1
},
{
"id": "mp-1244905",
"created_at": "2022-09-04T14:47:28.214134Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.473526 0.557612 -0.838877\n0.516186 10.249978 -0.517909\n-0.800178 -0.508307 9.476531\nCr Fe O\n16 16 48\ndirect\n0.814460 0.940813 0.515789 Cr\n0.613298 0.318304 0.916052 Cr\n0.773129 0.164858 0.101295 Cr\n0.637281 0.459757 0.284622 Cr\n0.868058 0.106412 0.797235 Cr\n0.290491 0.552451 0.423501 Cr\n0.972230 0.828644 0.750953 Cr\n0.182886 0.311605 0.591957 Cr\n0.049321 0.054338 0.494285 Cr\n0.778268 0.700232 0.276493 Cr\n0.411402 0.421530 0.658580 Cr\n0.839134 0.463479 0.547412 Cr\n0.785331 0.596364 0.833816 Cr\n0.099324 0.115455 0.137012 Cr\n0.512679 0.949509 0.329913 Cr\n0.317550 0.958735 0.581168 Cr\n0.566332 0.664661 0.983557 Fe\n0.403680 0.654121 0.185673 Fe\n0.171592 0.099828 0.848731 Fe\n0.915716 0.832358 0.055352 Fe\n0.618197 0.220593 0.526283 Fe\n0.643744 0.928115 0.986314 Fe\n0.338988 0.320775 0.226954 Fe\n0.337154 0.815702 0.831755 Fe\n0.534791 0.732180 0.620939 Fe\n0.066778 0.564218 0.147928 Fe\n0.975135 0.349985 0.912035 Fe\n0.430811 0.109967 0.015606 Fe\n0.985024 0.359544 0.281096 Fe\n0.184199 0.835658 0.272258 Fe\n0.158571 0.620523 0.871048 Fe\n0.260284 0.348120 0.877013 Fe\n0.225409 0.636722 0.238496 O\n0.999343 0.360335 0.486379 O\n0.107730 0.268445 0.757899 O\n0.733380 0.084504 0.618551 O\n0.680765 0.857393 0.373857 O\n0.647606 0.509493 0.894575 O\n0.797023 0.978349 0.111672 O\n0.375784 0.671445 0.963504 O\n0.609325 0.633943 0.188986 O\n0.527129 0.969780 0.127244 O\n0.149025 0.469435 0.988194 O\n0.942497 0.708945 0.213046 O\n0.349622 0.265768 0.720233 O\n0.343807 0.781052 0.634259 O\n0.979185 0.001940 0.661955 O\n0.698145 0.352842 0.452668 O\n0.447961 0.557950 0.566451 O\n0.568877 0.317824 0.694778 O\n0.264802 0.081975 0.053201 O\n0.813781 0.523948 0.348634 O\n0.880707 0.778444 0.578788 O\n0.600164 0.118552 0.948586 O\n0.151952 0.602900 0.476860 O\n0.713902 0.624409 0.651101 O\n0.790201 0.243691 0.920897 O\n0.018086 0.145149 0.944320 O\n0.203929 0.130399 0.509047 O\n0.146214 0.805649 0.816070 O\n0.476918 0.926109 0.529641 O\n0.511198 0.131509 0.373570 O\n0.937700 0.447159 0.104986 O\n0.404632 0.301755 0.022341 O\n0.877304 0.444695 0.749060 O\n0.314415 0.371037 0.475497 O\n0.938899 0.184629 0.221206 O\n0.156410 0.285698 0.228530 O\n0.668948 0.331998 0.129299 O\n0.323763 0.004693 0.781786 O\n0.250711 0.485935 0.733306 O\n0.891005 0.997478 0.390818 O\n0.070714 0.921250 0.120622 O\n0.863053 0.932053 0.854167 O\n0.381498 0.844564 0.268632 O\n0.951034 0.688358 0.873245 O\n0.742207 0.740512 0.992860 O\n0.165697 0.899519 0.472987 O\n0.528846 0.815282 0.856406 O\n0.443478 0.479367 0.280242 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.118099604316451,
"density_atomic": 0.0795684255815582,
"volume": 1005.4239406559507,
"volume_molar": 7.568505617630027,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -655.9983262300001,
"energy_per_atom": -8.199979077875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.94232623,
"band_gap": 0.1019999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.655000Z",
"spacegroup": 1
},
{
"id": "mp-1182249",
"created_at": "2022-09-04T14:40:10.149123Z",
"structure_string": "Fe24 O32\n1.0\n6.077831 0.000000 0.000000\n-0.007221 6.090043 0.000000\n-0.003953 -0.042404 17.208944\nFe O\n24 32\ndirect\n0.492609 0.994866 0.814169 Fe\n0.749265 0.500145 0.376945 Fe\n0.247486 0.001890 0.624914 Fe\n0.501796 0.998792 0.315333 Fe\n0.996073 0.499385 0.062573 Fe\n0.498208 0.507937 0.686766 Fe\n0.999570 0.493049 0.563295 Fe\n0.500038 0.246027 0.502489 Fe\n0.506805 0.505233 0.186559 Fe\n0.000124 0.004599 0.437425 Fe\n0.994612 0.754216 0.746800 Fe\n0.500090 0.751101 0.501156 Fe\n0.255027 0.500537 0.376776 Fe\n0.249474 0.000648 0.124326 Fe\n0.749414 0.498822 0.873297 Fe\n0.748023 0.001195 0.625602 Fe\n0.246653 0.499124 0.873143 Fe\n0.005585 0.998598 0.934871 Fe\n0.500857 0.248404 0.999529 Fe\n0.500412 0.749836 0.000095 Fe\n0.003954 0.249880 0.249998 Fe\n0.005075 0.751063 0.250871 Fe\n0.748654 0.000019 0.124883 Fe\n0.994834 0.249279 0.749930 Fe\n0.000782 0.265553 0.369729 O\n0.998796 0.746633 0.630344 O\n0.502780 0.719030 0.377188 O\n0.993603 0.757482 0.127658 O\n0.223144 0.001809 0.247202 O\n0.229122 0.499764 0.257251 O\n0.497856 0.762983 0.622653 O\n0.757803 0.510190 0.752393 O\n0.511599 0.229499 0.115442 O\n0.268821 0.997537 0.999904 O\n0.497741 0.255727 0.619513 O\n0.738653 0.998762 0.001595 O\n0.778839 0.501072 0.258806 O\n0.001819 0.736486 0.371576 O\n0.738784 0.010865 0.497762 O\n0.240590 0.509459 0.756691 O\n0.233487 0.991324 0.751777 O\n0.777070 0.999098 0.241850 O\n0.731560 0.499251 0.998627 O\n0.500877 0.278117 0.380304 O\n0.261520 0.010451 0.497627 O\n0.009250 0.264058 0.877290 O\n0.255526 0.489338 0.494491 O\n0.513133 0.765930 0.115636 O\n0.743789 0.489618 0.494800 O\n0.990574 0.244562 0.127946 O\n0.997505 0.238874 0.627142 O\n0.487643 0.258574 0.881154 O\n0.488862 0.736956 0.882677 O\n0.266626 0.499467 0.998074 O\n0.010066 0.736947 0.872475 O\n0.757140 0.989941 0.754276 O\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.8286756357376825,
"density_atomic": 0.08791537373566709,
"volume": 636.9761922229185,
"volume_molar": 6.849929089884344,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -450.81237367000006,
"energy_per_atom": -8.050220958392858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.68437367,
"band_gap": 0.7398999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.483000Z",
"spacegroup": 1
}
]
}