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=-volume_molar&page=11486",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11484",
"results": [
{
"id": "mp-1191716",
"created_at": "2022-09-04T14:42:38.661344Z",
"structure_string": "Tb4 P4 O16\n1.0\n4.968897 0.000000 0.000000\n0.000000 6.852835 0.000000\n0.000000 0.000000 6.933884\nTb P O\n4 4 16\ndirect\n0.487092 0.750000 0.309041 Tb\n0.512908 0.250000 0.690959 Tb\n0.487092 0.250000 0.190959 Tb\n0.512908 0.750000 0.809041 Tb\n0.000000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.707932 0.564318 0.074633 O\n0.292068 0.064318 0.925367 O\n0.707932 0.435682 0.425367 O\n0.292068 0.935682 0.574633 O\n0.292068 0.435682 0.925367 O\n0.707932 0.935682 0.074633 O\n0.292068 0.564318 0.574633 O\n0.707932 0.064318 0.425367 O\n0.146725 0.500000 0.250000 O\n0.853275 0.000000 0.750000 O\n0.853275 0.500000 0.750000 O\n0.146725 0.000000 0.250000 O\n0.882461 0.750000 0.476026 O\n0.117539 0.250000 0.523974 O\n0.882461 0.250000 0.023974 O\n0.117539 0.750000 0.976026 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"P",
"O"
],
"chemical_system": "O-P-Tb",
"density": 7.142649251906187,
"density_atomic": 0.10164930188419097,
"volume": 236.10590092731965,
"volume_molar": 5.924429040212224,
"formula_full": "Tb4 P4 O16",
"formula_reduced": "TbPO4",
"formula_anonymous": "ABC4",
"energy": -191.64622272,
"energy_per_atom": -7.98525928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.65422272,
"band_gap": 3.7413000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.351000Z",
"spacegroup": 57
},
{
"id": "mp-1222209",
"created_at": "2022-09-04T14:41:48.707386Z",
"structure_string": "Mg16 Fe4 O20\n1.0\n3.527931 -4.962906 -0.000010\n6.925997 4.923845 2.993519\n-3.411430 -2.425244 6.130405\nMg Fe O\n16 4 20\ndirect\n0.250017 0.700416 0.899373 Mg\n0.000028 0.200399 0.399371 Mg\n0.749982 0.700383 0.899365 Mg\n0.499973 0.200401 0.399364 Mg\n0.749981 0.299603 0.100624 Mg\n0.499973 0.799591 0.600626 Mg\n0.250018 0.299602 0.100636 Mg\n0.000025 0.799613 0.600632 Mg\n0.500015 0.401947 0.801778 Mg\n0.249988 0.901951 0.301757 Mg\n0.999986 0.401954 0.801764 Mg\n0.750011 0.901954 0.301781 Mg\n0.500014 0.598052 0.198236 Mg\n0.249991 0.098054 0.698220 Mg\n0.999981 0.598050 0.198220 Mg\n0.750009 0.098044 0.698238 Mg\n0.499944 0.999986 0.000005 Fe\n0.250079 0.499985 0.500032 Fe\n0.750092 0.500005 0.500004 Fe\n0.999906 0.999997 0.999997 Fe\n0.749978 0.499999 0.999997 O\n0.499978 0.000000 0.499998 O\n0.250021 0.500003 0.999999 O\n0.000020 0.000003 0.500000 O\n0.499976 0.199423 0.897976 O\n0.249973 0.699419 0.397949 O\n0.000034 0.199468 0.898020 O\n0.749991 0.699471 0.398028 O\n0.500025 0.800578 0.102023 O\n0.250027 0.300582 0.602048 O\n0.999989 0.800534 0.101977 O\n0.749980 0.300531 0.601971 O\n0.499938 0.604685 0.710637 O\n0.250049 0.104714 0.210622 O\n0.000033 0.604714 0.710629 O\n0.749970 0.104697 0.210630 O\n0.499948 0.395296 0.289366 O\n0.250052 0.895317 0.789367 O\n0.000036 0.395307 0.289364 O\n0.749969 0.895276 0.789377 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.933943802554768,
"density_atomic": 0.10165004732260721,
"volume": 393.50694912174333,
"volume_molar": 5.924385594123242,
"formula_full": "Mg16 Fe4 O20",
"formula_reduced": "Mg4FeO5",
"formula_anonymous": "AB4C5",
"energy": -267.76769367,
"energy_per_atom": -6.694192341750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.00369367,
"band_gap": 3.4563000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.910000Z",
"spacegroup": 12
},
{
"id": "mp-1036735",
"created_at": "2022-09-04T14:39:12.434255Z",
"structure_string": "Mg30 V1 Cd1 O32\n1.0\n8.571304 0.000000 0.000000\n0.000000 8.571304 0.000000\n0.000000 0.000000 8.569593\nMg V Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248159 0.248159 0.000000 Mg\n0.751841 0.248159 0.000000 Mg\n0.248159 0.751841 0.000000 Mg\n0.751841 0.751841 0.000000 Mg\n0.249834 0.249834 0.500000 Mg\n0.750166 0.249834 0.500000 Mg\n0.249834 0.750166 0.500000 Mg\n0.750166 0.750166 0.500000 Mg\n0.250366 0.000000 0.250497 Mg\n0.749634 0.000000 0.250497 Mg\n0.247629 0.500000 0.252211 Mg\n0.752371 0.500000 0.252211 Mg\n0.250366 0.000000 0.749503 Mg\n0.749634 0.000000 0.749503 Mg\n0.247629 0.500000 0.747789 Mg\n0.752371 0.500000 0.747789 Mg\n0.000000 0.250366 0.250497 Mg\n0.500000 0.247629 0.252211 Mg\n0.000000 0.749634 0.250497 Mg\n0.500000 0.752371 0.252211 Mg\n0.000000 0.250366 0.749503 Mg\n0.500000 0.247629 0.747789 Mg\n0.000000 0.749634 0.749503 Mg\n0.500000 0.752371 0.747789 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.255119 O\n0.500000 0.000000 0.252191 O\n0.000000 0.500000 0.252191 O\n0.500000 0.500000 0.263897 O\n0.000000 0.000000 0.744881 O\n0.500000 0.000000 0.747809 O\n0.000000 0.500000 0.747809 O\n0.500000 0.500000 0.736103 O\n0.250201 0.250201 0.249358 O\n0.749799 0.250201 0.249358 O\n0.250201 0.749799 0.249358 O\n0.749799 0.749799 0.249358 O\n0.250201 0.250201 0.750642 O\n0.749799 0.250201 0.750642 O\n0.250201 0.749799 0.750642 O\n0.749799 0.749799 0.750642 O\n0.253408 0.000000 0.000000 O\n0.746592 0.000000 0.000000 O\n0.236513 0.500000 0.000000 O\n0.763487 0.500000 0.000000 O\n0.249843 0.000000 0.500000 O\n0.750157 0.000000 0.500000 O\n0.248201 0.500000 0.500000 O\n0.751799 0.500000 0.500000 O\n0.000000 0.253408 0.000000 O\n0.500000 0.236513 0.000000 O\n0.000000 0.746592 0.000000 O\n0.500000 0.763487 0.000000 O\n0.000000 0.249843 0.500000 O\n0.500000 0.248201 0.500000 O\n0.000000 0.750157 0.500000 O\n0.500000 0.751799 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-V",
"density": 3.70434718558232,
"density_atomic": 0.10165435300829348,
"volume": 629.584450700095,
"volume_molar": 5.924134660036332,
"formula_full": "Mg30 V1 Cd1 O32",
"formula_reduced": "Mg30VCdO32",
"formula_anonymous": "ABC30D32",
"energy": -405.55596955,
"energy_per_atom": -6.33681202421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.87196955,
"band_gap": 1.7467000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.004524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.281000Z",
"spacegroup": 123
},
{
"id": "mp-561162",
"created_at": "2022-09-04T14:46:03.334821Z",
"structure_string": "Co4 B4 H72 Br8 N24 F16\n1.0\n7.683834 0.000000 0.000000\n0.000000 12.439680 0.000000\n0.000000 4.663853 13.172940\nCo B H Br N F\n4 4 72 8 24 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.956906 0.226513 0.304600 B\n0.543094 0.726513 0.304600 B\n0.456906 0.273487 0.695400 B\n0.043094 0.773487 0.695400 B\n0.624116 0.842652 0.655505 H\n0.151439 0.105076 0.833023 H\n0.779133 0.025617 0.396694 H\n0.154412 0.816117 0.094872 H\n0.470091 0.680415 0.047570 H\n0.930672 0.714225 0.436966 H\n0.573858 0.431671 0.849914 H\n0.085778 0.337957 0.437738 H\n0.529909 0.319585 0.952430 H\n0.797401 0.419764 0.074409 H\n0.656186 0.313752 0.095182 H\n0.302892 0.588123 0.502080 H\n0.799756 0.467776 0.654202 H\n0.200244 0.532224 0.345798 H\n0.848561 0.894924 0.166977 H\n0.695711 0.087555 0.954495 H\n0.700244 0.967776 0.654202 H\n0.426142 0.568329 0.150086 H\n0.244770 0.359041 0.506838 H\n0.220867 0.974383 0.603306 H\n0.298564 0.407917 0.152389 H\n0.156186 0.186248 0.904818 H\n0.811323 0.405945 0.399541 H\n0.197108 0.088123 0.502080 H\n0.569328 0.214225 0.436966 H\n0.654412 0.683883 0.905128 H\n0.371398 0.398608 0.886532 H\n0.628602 0.601392 0.113468 H\n0.651439 0.394924 0.166977 H\n0.430672 0.785775 0.563034 H\n0.004056 0.573712 0.302813 H\n0.755230 0.640959 0.493162 H\n0.304289 0.912445 0.045505 H\n0.798564 0.092083 0.847611 H\n0.504056 0.926288 0.697187 H\n0.875884 0.342652 0.655505 H\n0.195711 0.412445 0.045505 H\n0.995944 0.426288 0.697187 H\n0.702599 0.919764 0.074409 H\n0.495944 0.073712 0.302813 H\n0.926142 0.931671 0.849914 H\n0.414222 0.837957 0.437738 H\n0.029909 0.180415 0.047570 H\n0.744770 0.140959 0.493162 H\n0.720867 0.525617 0.396694 H\n0.871398 0.101392 0.113468 H\n0.701436 0.592083 0.847611 H\n0.845588 0.183883 0.905128 H\n0.279133 0.474383 0.603306 H\n0.343814 0.686248 0.904818 H\n0.802892 0.911877 0.497920 H\n0.299756 0.032224 0.345798 H\n0.348561 0.605076 0.833023 H\n0.069328 0.285775 0.563034 H\n0.188677 0.594055 0.600459 H\n0.697108 0.411877 0.497920 H\n0.843814 0.813752 0.095182 H\n0.914222 0.662043 0.562262 H\n0.345588 0.316117 0.094872 H\n0.124116 0.657348 0.344495 H\n0.255230 0.859041 0.506838 H\n0.375884 0.157348 0.344495 H\n0.311323 0.094055 0.600459 H\n0.688677 0.905945 0.399541 H\n0.202599 0.580236 0.925591 H\n0.970091 0.819585 0.952430 H\n0.128602 0.898608 0.886532 H\n0.297401 0.080236 0.925591 H\n0.585778 0.162043 0.562262 H\n0.073858 0.068329 0.150086 H\n0.804289 0.587555 0.954495 H\n0.201436 0.907917 0.152389 H\n0.509280 0.129746 0.088630 Br\n0.927781 0.117774 0.676856 Br\n0.009280 0.370254 0.911370 Br\n0.572219 0.617774 0.676856 Br\n0.072219 0.882226 0.323144 Br\n0.490720 0.870254 0.911370 Br\n0.427781 0.382226 0.323144 Br\n0.990720 0.629746 0.088630 Br\n0.504518 0.597087 0.087133 N\n0.685343 0.599473 0.918416 N\n0.285615 0.044398 0.556246 N\n0.590623 0.926898 0.640813 N\n0.388446 0.855481 0.503095 N\n0.090623 0.573102 0.359187 N\n0.829612 0.896913 0.093429 N\n0.814657 0.099473 0.918416 N\n0.888446 0.644519 0.496905 N\n0.495482 0.402913 0.912867 N\n0.004518 0.902913 0.912867 N\n0.170388 0.103087 0.906571 N\n0.185343 0.900527 0.081584 N\n0.409377 0.073102 0.359187 N\n0.329612 0.603087 0.906571 N\n0.314657 0.400527 0.081584 N\n0.785615 0.455602 0.443754 N\n0.909377 0.426898 0.640813 N\n0.714385 0.955602 0.443754 N\n0.670388 0.396913 0.093429 N\n0.214385 0.544398 0.556246 N\n0.611554 0.144519 0.496905 N\n0.111554 0.355481 0.503095 N\n0.995482 0.097087 0.087133 N\n0.797848 0.181497 0.282853 F\n0.570790 0.839365 0.305882 F\n0.010561 0.157362 0.404938 F\n0.415719 0.725646 0.233480 F\n0.510561 0.342638 0.595062 F\n0.584281 0.274354 0.766520 F\n0.915719 0.774354 0.766520 F\n0.202152 0.818503 0.717147 F\n0.084281 0.225646 0.233480 F\n0.702152 0.681497 0.282853 F\n0.429210 0.160635 0.694118 F\n0.489439 0.657362 0.404938 F\n0.070790 0.660635 0.694118 F\n0.297848 0.318503 0.717147 F\n0.989439 0.842638 0.595062 F\n0.929210 0.339365 0.305882 F\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Co",
"B",
"H",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-Co-F-H-N",
"density": 2.150852941238098,
"density_atomic": 0.10165765173885825,
"volume": 1259.1280421154217,
"volume_molar": 5.92394242537678,
"formula_full": "Co4 B4 H72 Br8 N24 F16",
"formula_reduced": "CoBH18Br2(N3F2)2",
"formula_anonymous": "ABC2D4E6F18",
"energy": -671.22451115,
"energy_per_atom": -5.243941493359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.34451115,
"band_gap": 2.331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.041000Z",
"spacegroup": 14
},
{
"id": "mp-1077275",
"created_at": "2022-09-04T14:45:29.776486Z",
"structure_string": "Re2 N4\n1.0\n2.892679 0.000000 0.000000\n0.000000 4.009470 0.000000\n0.000000 0.295994 5.088640\nRe N\n2 4\ndirect\n0.500000 0.439758 0.222493 Re\n0.000000 0.012687 0.780128 Re\n0.000000 0.227426 0.430548 N\n0.500000 0.918759 0.084443 N\n0.500000 0.399172 0.813651 N\n0.500000 0.667197 0.637737 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Re",
"N"
],
"chemical_system": "N-Re",
"density": 12.054549385485982,
"density_atomic": 0.10166285735091768,
"volume": 59.018604791810326,
"volume_molar": 5.923639091918204,
"formula_full": "Re2 N4",
"formula_reduced": "ReN2",
"formula_anonymous": "AB2",
"energy": -57.11683047,
"energy_per_atom": -9.519471744999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.67283047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.606000Z",
"spacegroup": 6
},
{
"id": "mp-1210763",
"created_at": "2022-09-04T14:41:35.184918Z",
"structure_string": "Li2 B7 H7\n1.0\n4.951458 3.576091 0.000000\n-4.951458 3.576091 0.000000\n0.000000 3.521219 4.443910\nLi B H\n2 7 7\ndirect\n0.574598 0.425402 0.500000 Li\n0.993121 0.006879 0.500000 Li\n0.712289 0.920323 0.288597 B\n0.079677 0.287711 0.711403 B\n0.982149 0.277179 0.055681 B\n0.722821 0.017851 0.944319 B\n0.623490 0.149046 0.178830 B\n0.850954 0.376510 0.821170 B\n0.997272 0.002728 0.000000 B\n0.118727 0.881273 0.000000 H\n0.119195 0.410296 0.115906 H\n0.589704 0.880805 0.884094 H\n0.425200 0.138382 0.350432 H\n0.861618 0.574800 0.649568 H\n0.581715 0.734929 0.548468 H\n0.265071 0.418285 0.451532 H\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 1.0194240050766388,
"density_atomic": 0.10166771689848086,
"volume": 157.37542346875574,
"volume_molar": 5.9233559518340915,
"formula_full": "Li2 B7 H7",
"formula_reduced": "Li2(BH)7",
"formula_anonymous": "A2B7C7",
"energy": -78.39109503,
"energy_per_atom": -4.899443439375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13809503,
"band_gap": 4.5411,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.791000Z",
"spacegroup": 5
},
{
"id": "mp-697331",
"created_at": "2022-09-04T14:41:52.678517Z",
"structure_string": "Mg8 Ni4 H16\n1.0\n3.206575 7.201012 0.000000\n-3.206575 7.201012 0.000000\n0.000000 2.587089 5.963573\nMg Ni H\n8 4 16\ndirect\n0.218234 0.250174 0.088880 Mg\n0.749826 0.781766 0.411120 Mg\n0.781766 0.749826 0.911120 Mg\n0.250174 0.218234 0.588880 Mg\n0.028663 0.971337 0.250000 Mg\n0.971337 0.028663 0.750000 Mg\n0.531298 0.468702 0.250000 Mg\n0.468702 0.531298 0.750000 Mg\n0.107312 0.651665 0.076894 Ni\n0.348335 0.892688 0.423106 Ni\n0.892688 0.348335 0.923106 Ni\n0.651665 0.107312 0.576894 Ni\n0.092271 0.489529 0.300247 H\n0.510471 0.907729 0.199753 H\n0.907729 0.510471 0.699753 H\n0.489529 0.092271 0.800247 H\n0.183839 0.537677 0.877111 H\n0.462323 0.816161 0.622889 H\n0.816161 0.462323 0.122889 H\n0.537677 0.183839 0.377111 H\n0.279255 0.694664 0.059006 H\n0.305336 0.720745 0.440994 H\n0.720745 0.305336 0.940994 H\n0.694664 0.279255 0.559006 H\n0.863018 0.888172 0.066741 H\n0.111828 0.136982 0.433259 H\n0.136982 0.111828 0.933259 H\n0.888172 0.863018 0.566741 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"H"
],
"chemical_system": "H-Mg-Ni",
"density": 2.6851586704899018,
"density_atomic": 0.1016685334403701,
"volume": 275.4047791632832,
"volume_molar": 5.923308378921452,
"formula_full": "Mg8 Ni4 H16",
"formula_reduced": "Mg2NiH4",
"formula_anonymous": "AB2C4",
"energy": -99.78161123,
"energy_per_atom": -3.5636289724999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.91761123,
"band_gap": 1.5719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.677000Z",
"spacegroup": 15
},
{
"id": "mp-1030808",
"created_at": "2022-09-04T14:40:10.851348Z",
"structure_string": "Na1 Mg6 Si1 O8\n1.0\n8.618211 -0.000000 -0.000000\n0.000000 4.273241 -0.000000\n-0.000000 0.000000 4.273241\nNa Mg Si O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249048 -0.000000 0.500000 Mg\n0.750952 0.000000 0.500000 Mg\n0.249048 0.500000 -0.000000 Mg\n0.750952 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Si\n0.236788 -0.000000 -0.000000 O\n0.763212 0.000000 0.000000 O\n0.264652 0.500000 0.500000 O\n0.735348 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 3.428210968706924,
"density_atomic": 0.10166889108613272,
"volume": 157.37360591889393,
"volume_molar": 5.9232875422021785,
"formula_full": "Na1 Mg6 Si1 O8",
"formula_reduced": "NaMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.70866094,
"energy_per_atom": -6.16929130875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.21266094,
"band_gap": 3.1769000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.575000Z",
"spacegroup": 123
},
{
"id": "mp-25383",
"created_at": "2022-09-04T14:47:24.531611Z",
"structure_string": "Li2 Co4 O8\n1.0\n5.019741 0.000000 2.898149\n1.673247 4.732657 2.898149\n0.000000 0.000000 5.796297\nLi Co O\n2 4 8\ndirect\n0.125002 0.124999 0.125000 Li\n0.875000 0.874999 0.875001 Li\n0.499998 0.500001 0.500000 Co\n0.500001 0.000000 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.499998 0.500001 0.000001 Co\n0.264022 0.264019 0.707941 O\n0.735981 0.735982 0.735980 O\n0.735981 0.735982 0.292056 O\n0.264020 0.707941 0.264020 O\n0.264022 0.264019 0.264019 O\n0.292058 0.735982 0.735982 O\n0.735981 0.292057 0.735983 O\n0.707943 0.264019 0.264020 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.553607473040723,
"density_atomic": 0.10166958841787516,
"volume": 137.70096070870466,
"volume_molar": 5.923246915536063,
"formula_full": "Li2 Co4 O8",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -92.29209322,
"energy_per_atom": -6.592292372857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.24409322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.688000Z",
"spacegroup": 227
},
{
"id": "mp-768280",
"created_at": "2022-09-04T14:41:09.792908Z",
"structure_string": "Sm4 B8 O18\n1.0\n6.275341 0.000000 0.000000\n-1.417301 6.413815 0.000000\n-0.915300 -1.836834 7.331119\nSm B O\n4 8 18\ndirect\n0.113108 0.323271 0.642405 Sm\n0.452915 0.907698 0.715836 Sm\n0.547085 0.092302 0.284164 Sm\n0.886892 0.676729 0.357595 Sm\n0.005014 0.850139 0.813511 B\n0.271292 0.664944 0.019114 B\n0.373811 0.642396 0.346510 B\n0.338416 0.322509 0.074486 B\n0.661584 0.677491 0.925514 B\n0.626189 0.357604 0.653490 B\n0.728708 0.335056 0.980886 B\n0.994986 0.149861 0.186489 B\n0.065175 0.950065 0.678711 O\n0.140498 0.718835 0.861410 O\n0.228325 0.432112 0.961823 O\n0.222428 0.594090 0.474152 O\n0.239570 0.734642 0.208523 O\n0.185978 0.137741 0.118423 O\n0.424549 0.186362 0.559750 O\n0.495371 0.216135 0.983786 O\n0.542950 0.536940 0.748871 O\n0.457050 0.463060 0.251129 O\n0.504629 0.783865 0.016214 O\n0.575451 0.813638 0.440250 O\n0.814022 0.862259 0.881577 O\n0.760430 0.265358 0.791477 O\n0.777572 0.405910 0.525848 O\n0.771675 0.567888 0.038177 O\n0.859502 0.281165 0.138590 O\n0.934825 0.049935 0.321289 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sm",
"B",
"O"
],
"chemical_system": "B-O-Sm",
"density": 5.492095006893191,
"density_atomic": 0.10167103072955477,
"volume": 295.06930130176494,
"volume_molar": 5.923162887980266,
"formula_full": "Sm4 B8 O18",
"formula_reduced": "Sm2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -259.62859549,
"energy_per_atom": -8.654286516333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.26259549,
"band_gap": 5.126399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.637000Z",
"spacegroup": 2
},
{
"id": "mp-1178731",
"created_at": "2022-09-04T14:42:58.521711Z",
"structure_string": "Y2 B12 H6 O24\n1.0\n7.298902 -4.263919 0.000000\n7.298902 4.263919 0.000000\n4.807980 0.000000 6.952576\nY B H O\n2 12 6 24\ndirect\n0.534357 0.534357 0.534357 Y\n0.034357 0.034357 0.034357 Y\n0.634841 0.411494 0.156541 B\n0.411494 0.156541 0.634841 B\n0.156541 0.634841 0.411494 B\n0.134841 0.656541 0.911494 B\n0.656541 0.911494 0.134841 B\n0.911494 0.134841 0.656541 B\n0.447274 0.746002 0.161511 B\n0.746002 0.161511 0.447274 B\n0.161511 0.447274 0.746002 B\n0.947274 0.661511 0.246002 B\n0.661511 0.246002 0.947274 B\n0.246002 0.947274 0.661511 B\n0.532663 0.884195 0.532098 H\n0.884195 0.532098 0.532663 H\n0.532098 0.532663 0.884195 H\n0.032663 0.032098 0.384195 H\n0.032098 0.384195 0.032663 H\n0.384195 0.032663 0.032098 H\n0.197303 0.592344 0.762298 O\n0.592344 0.762298 0.197303 O\n0.762298 0.197303 0.592344 O\n0.697303 0.262298 0.092344 O\n0.262298 0.092344 0.697303 O\n0.092344 0.697303 0.262298 O\n0.432768 0.841040 0.551718 O\n0.841040 0.551718 0.432768 O\n0.551718 0.432768 0.841040 O\n0.932768 0.051718 0.341040 O\n0.051718 0.341040 0.932768 O\n0.341040 0.932768 0.051718 O\n0.318622 0.674217 0.363610 O\n0.674217 0.363610 0.318622 O\n0.363610 0.318622 0.674217 O\n0.818622 0.863610 0.174217 O\n0.863610 0.174217 0.818622 O\n0.174217 0.818622 0.863610 O\n0.537016 0.597427 0.069557 O\n0.597427 0.069557 0.537016 O\n0.069557 0.537016 0.597427 O\n0.037016 0.569557 0.097427 O\n0.569557 0.097427 0.037016 O\n0.097427 0.037016 0.569557 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Y",
"density": 2.6766956547733627,
"density_atomic": 0.10167412822634705,
"volume": 432.75512431291423,
"volume_molar": 5.9229824391446995,
"formula_full": "Y2 B12 H6 O24",
"formula_reduced": "YB6(HO4)3",
"formula_anonymous": "AB3C6D12",
"energy": -350.9216925,
"energy_per_atom": -7.975493011363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.4336925,
"band_gap": 6.151999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.079000Z",
"spacegroup": 161
},
{
"id": "mp-1037661",
"created_at": "2022-09-04T14:48:12.916715Z",
"structure_string": "Li1 Y1 Mg30 O32\n1.0\n8.571460 0.000000 0.000000\n0.000000 8.571460 0.000000\n0.000000 0.000000 8.567591\nLi Y Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259964 0.259964 0.000000 Mg\n0.740036 0.259964 0.000000 Mg\n0.259964 0.740036 0.000000 Mg\n0.740036 0.740036 0.000000 Mg\n0.251841 0.251841 0.500000 Mg\n0.748159 0.251841 0.500000 Mg\n0.251841 0.748159 0.500000 Mg\n0.748159 0.748159 0.500000 Mg\n0.257570 0.000000 0.255759 Mg\n0.742430 0.000000 0.255759 Mg\n0.254207 0.500000 0.247766 Mg\n0.745793 0.500000 0.247766 Mg\n0.257570 0.000000 0.744241 Mg\n0.742430 0.000000 0.744241 Mg\n0.254207 0.500000 0.752234 Mg\n0.745793 0.500000 0.752234 Mg\n0.000000 0.257570 0.255759 Mg\n0.500000 0.254207 0.247766 Mg\n0.000000 0.742430 0.255759 Mg\n0.500000 0.745793 0.247766 Mg\n0.000000 0.257570 0.744241 Mg\n0.500000 0.254207 0.752234 Mg\n0.000000 0.742430 0.744241 Mg\n0.500000 0.745793 0.752234 Mg\n0.000000 0.000000 0.259707 O\n0.500000 0.000000 0.252854 O\n0.000000 0.500000 0.252854 O\n0.500000 0.500000 0.256978 O\n0.000000 0.000000 0.740293 O\n0.500000 0.000000 0.747146 O\n0.000000 0.500000 0.747146 O\n0.500000 0.500000 0.743022 O\n0.249143 0.249143 0.249500 O\n0.750857 0.249143 0.249500 O\n0.249143 0.750857 0.249500 O\n0.750857 0.750857 0.249500 O\n0.249143 0.249143 0.750500 O\n0.750857 0.249143 0.750500 O\n0.249143 0.750857 0.750500 O\n0.750857 0.750857 0.750500 O\n0.258631 0.000000 0.000000 O\n0.741369 0.000000 0.000000 O\n0.244514 0.500000 0.000000 O\n0.755486 0.500000 0.000000 O\n0.250733 0.000000 0.500000 O\n0.749267 0.000000 0.500000 O\n0.248585 0.500000 0.500000 O\n0.751415 0.500000 0.500000 O\n0.000000 0.258631 0.000000 O\n0.500000 0.244514 0.000000 O\n0.000000 0.741369 0.000000 O\n0.500000 0.755486 0.000000 O\n0.000000 0.250733 0.500000 O\n0.500000 0.248585 0.500000 O\n0.000000 0.749267 0.500000 O\n0.500000 0.751415 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Y",
"density": 3.5269955625008795,
"density_atomic": 0.10167440567577253,
"volume": 629.4602813227973,
"volume_molar": 5.922966276492319,
"formula_full": "Li1 Y1 Mg30 O32",
"formula_reduced": "LiYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -409.66183793,
"energy_per_atom": -6.40096621765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.67783793,
"band_gap": 4.311299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.087000Z",
"spacegroup": 123
}
]
}