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=is_gap_direct&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12174",
"results": [
{
"id": "mp-1181064",
"created_at": "2022-09-04T14:46:22.448982Z",
"structure_string": "K4 Fe8 P8 O44\n1.0\n9.931853 0.000000 0.000000\n0.000000 9.419248 0.000000\n0.000000 7.531586 9.551839\nK Fe P O\n4 8 8 44\ndirect\n0.690933 0.620897 0.987314 K\n0.809067 0.620897 0.487314 K\n0.309067 0.379103 0.012686 K\n0.190933 0.379103 0.512686 K\n0.052344 0.024736 0.100836 Fe\n0.447656 0.024736 0.600836 Fe\n0.947656 0.975264 0.899164 Fe\n0.552344 0.975264 0.399164 Fe\n0.748872 0.287199 0.896896 Fe\n0.751128 0.287199 0.396896 Fe\n0.251128 0.712801 0.103104 Fe\n0.248872 0.712801 0.603104 Fe\n0.031411 0.367875 0.783372 P\n0.468589 0.367875 0.283372 P\n0.968589 0.632125 0.216628 P\n0.531411 0.632125 0.716628 P\n0.821513 0.151007 0.212208 P\n0.678487 0.151007 0.712208 P\n0.178487 0.848993 0.787792 P\n0.321513 0.848993 0.287792 P\n0.100982 0.280100 0.926127 O\n0.399018 0.280100 0.426127 O\n0.899018 0.719900 0.073873 O\n0.600982 0.719900 0.573873 O\n0.616271 0.479486 0.841257 O\n0.883729 0.479486 0.341257 O\n0.383729 0.520514 0.158743 O\n0.116271 0.520514 0.658743 O\n0.987936 0.769455 0.247987 O\n0.512064 0.769455 0.747987 O\n0.012064 0.230545 0.752013 O\n0.487936 0.230545 0.252013 O\n0.892203 0.450541 0.775864 O\n0.607797 0.450541 0.275864 O\n0.107797 0.549459 0.224136 O\n0.392203 0.549459 0.724136 O\n0.759044 0.271904 0.064034 O\n0.740956 0.271904 0.564034 O\n0.240956 0.728096 0.935966 O\n0.259044 0.728096 0.435966 O\n0.965028 0.092967 0.203951 O\n0.534972 0.092967 0.703951 O\n0.034972 0.907033 0.796049 O\n0.465028 0.907033 0.296049 O\n0.232109 0.015986 0.182881 O\n0.267891 0.015986 0.682881 O\n0.767891 0.984014 0.817119 O\n0.732109 0.984014 0.317119 O\n0.663659 0.266808 0.761884 O\n0.836341 0.266808 0.261884 O\n0.336341 0.733192 0.238116 O\n0.163659 0.733192 0.738116 O\n0.875765 0.072301 0.986688 O\n0.624235 0.072301 0.486688 O\n0.124235 0.927699 0.013312 O\n0.375765 0.927699 0.513312 O\n0.582369 0.045590 0.047967 O\n0.917631 0.045590 0.547967 O\n0.417631 0.954410 0.952033 O\n0.082369 0.954410 0.452033 O\n0.593613 0.897299 0.074240 O\n0.906387 0.897299 0.574240 O\n0.406387 0.102701 0.925760 O\n0.093613 0.102701 0.425760 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P",
"density": 2.889500486436246,
"density_atomic": 0.07162200354217135,
"volume": 893.5801406660806,
"volume_molar": 8.408227167862089,
"formula_full": "K4 Fe8 P8 O44",
"formula_reduced": "KFe2P2O11",
"formula_anonymous": "AB2C2D11",
"energy": -441.03674763,
"energy_per_atom": -6.89119918171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.90474763,
"band_gap": 0.0202999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.534000Z",
"spacegroup": 14
},
{
"id": "mp-695215",
"created_at": "2022-09-04T14:46:21.674477Z",
"structure_string": "Y2 Al9 Si27 N45 O3\n1.0\n7.897910 0.000000 0.000000\n-3.919287 -6.887710 0.000000\n-0.054861 0.017245 -17.235833\nY Al Si N O\n2 9 27 45 3\ndirect\n0.322771 0.652297 0.610662 Y\n0.342472 0.673075 0.265659 Y\n0.903311 0.481251 0.618251 Al\n0.586369 0.096980 0.280865 Al\n0.429176 0.504177 0.108944 Al\n0.081222 0.564255 0.783086 Al\n0.072001 0.560402 0.445601 Al\n0.079352 0.572273 0.106969 Al\n0.076742 0.245670 0.347495 Al\n0.076309 0.244118 0.683298 Al\n0.087457 0.255942 0.010385 Al\n0.832837 0.761236 0.852605 Si\n0.830229 0.754782 0.518065 Si\n0.824828 0.763443 0.182094 Si\n0.915112 0.486571 0.946641 Si\n0.909661 0.486845 0.280352 Si\n0.910694 0.173143 0.846530 Si\n0.919184 0.173868 0.515085 Si\n0.915539 0.174723 0.176537 Si\n0.512426 0.432559 0.943992 Si\n0.513854 0.418709 0.614205 Si\n0.516672 0.426127 0.280957 Si\n0.569802 0.083044 0.944394 Si\n0.572462 0.082681 0.613945 Si\n0.754105 0.827111 0.685761 Si\n0.750148 0.825506 0.353013 Si\n0.749365 0.833161 0.015838 Si\n0.485804 0.914876 0.782370 Si\n0.489212 0.915245 0.448567 Si\n0.491073 0.924887 0.109830 Si\n0.256096 0.091639 0.849284 Si\n0.251038 0.079420 0.515885 Si\n0.252965 0.083698 0.182978 Si\n0.167992 0.913186 0.685199 Si\n0.162789 0.915532 0.012842 Si\n0.167157 0.912322 0.347750 Si\n0.439572 0.515905 0.780253 Si\n0.434932 0.509369 0.447071 Si\n0.996883 0.983744 0.679325 N\n0.994536 0.981946 0.350113 N\n0.684589 0.682749 0.932651 N\n0.675803 0.673945 0.600686 N\n0.669579 0.683340 0.266731 N\n0.995838 0.328581 0.924257 N\n0.017389 0.334606 0.592253 N\n0.004745 0.337275 0.259484 N\n0.667413 0.334652 0.957730 N\n0.651441 0.317493 0.635951 N\n0.674917 0.349961 0.306534 N\n0.396164 0.345608 0.851076 N\n0.390621 0.339009 0.522876 N\n0.387460 0.336990 0.195978 N\n0.653084 0.039156 0.854968 N\n0.655458 0.038373 0.525394 N\n0.659247 0.041318 0.186276 N\n0.598693 0.936055 0.686062 N\n0.596673 0.928234 0.358435 N\n0.605979 0.952470 0.019689 N\n0.691992 0.682987 0.767930 N\n0.685333 0.677301 0.436558 N\n0.692736 0.694359 0.100288 N\n0.320493 0.008204 0.932081 N\n0.318097 0.987583 0.598733 N\n0.314086 0.986447 0.265967 N\n0.317509 0.998453 0.767281 N\n0.312178 0.988544 0.434632 N\n0.310378 0.996200 0.099552 N\n0.346334 0.668645 0.795544 N\n0.340121 0.681505 0.138210 N\n0.341102 0.665240 0.474595 N\n0.003295 0.006347 0.847141 N\n0.000821 0.999545 0.517055 N\n0.002484 0.005933 0.185771 N\n0.994350 0.990783 0.011832 N\n0.354362 0.413886 0.354530 N\n0.355983 0.410955 0.685590 N\n0.353123 0.391648 0.015028 N\n0.072886 0.666529 0.684364 N\n0.067597 0.658795 0.347294 N\n0.046283 0.662772 0.014013 N\n0.976378 0.306519 0.764377 N\n0.997398 0.316644 0.098791 N\n0.981485 0.303821 0.432960 N\n0.950955 0.624449 0.858033 O\n0.948574 0.623471 0.523070 O\n0.941093 0.620245 0.194586 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Y",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Y",
"density": 3.28928140203628,
"density_atomic": 0.0917231877858582,
"volume": 937.603697341834,
"volume_molar": 6.565559816847631,
"formula_full": "Y2 Al9 Si27 N45 O3",
"formula_reduced": "Y2Al9Si27(N15O)3",
"formula_anonymous": "A2B3C9D27E45",
"energy": -706.7374888700001,
"energy_per_atom": -8.21787777755814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -688.43148887,
"band_gap": 2.4673,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.517000Z",
"spacegroup": 1
},
{
"id": "mp-1204887",
"created_at": "2022-09-04T14:46:24.895552Z",
"structure_string": "K16 Hf8 O16 F40\n1.0\n8.646737 0.000000 0.000000\n0.000000 11.681714 0.000000\n0.000000 0.000000 13.876069\nK Hf O F\n16 8 16 40\ndirect\n0.597019 0.585491 0.597629 K\n0.402981 0.914509 0.097629 K\n0.902981 0.085491 0.402371 K\n0.097019 0.414509 0.902371 K\n0.402981 0.414509 0.402371 K\n0.597019 0.085491 0.902371 K\n0.097019 0.914509 0.597629 K\n0.902981 0.585491 0.097629 K\n0.833936 0.734048 0.820708 K\n0.166064 0.765952 0.320708 K\n0.666064 0.234048 0.179292 K\n0.333936 0.265952 0.679292 K\n0.166064 0.265952 0.179292 K\n0.833936 0.234048 0.679292 K\n0.333936 0.765952 0.820708 K\n0.666064 0.734048 0.320708 K\n0.595536 0.956724 0.637134 Hf\n0.404464 0.543276 0.137134 Hf\n0.904464 0.456724 0.362866 Hf\n0.095536 0.043276 0.862866 Hf\n0.404464 0.043276 0.362866 Hf\n0.595536 0.456724 0.862866 Hf\n0.095536 0.543276 0.637134 Hf\n0.904464 0.956724 0.137134 Hf\n0.526477 0.946625 0.481494 O\n0.473523 0.553375 0.981494 O\n0.973523 0.446625 0.518506 O\n0.026477 0.053375 0.018506 O\n0.473523 0.053375 0.518506 O\n0.526477 0.446625 0.018506 O\n0.026477 0.553375 0.481494 O\n0.973523 0.946625 0.981494 O\n0.887006 0.790323 0.464137 O\n0.112994 0.709677 0.964137 O\n0.612994 0.290323 0.535863 O\n0.387006 0.209677 0.035863 O\n0.112994 0.209677 0.535863 O\n0.887006 0.290323 0.035863 O\n0.387006 0.709677 0.464137 O\n0.612994 0.790323 0.964137 O\n0.682085 0.801551 0.608158 F\n0.317915 0.698449 0.108158 F\n0.817915 0.301551 0.391842 F\n0.182085 0.198449 0.891842 F\n0.317915 0.198449 0.391842 F\n0.682085 0.301551 0.891842 F\n0.182085 0.698449 0.608158 F\n0.817915 0.801551 0.108158 F\n0.060638 0.390063 0.705790 F\n0.939362 0.109937 0.205790 F\n0.439362 0.890063 0.294210 F\n0.560638 0.609937 0.794210 F\n0.939362 0.609937 0.294210 F\n0.060638 0.890063 0.794210 F\n0.560638 0.109937 0.705790 F\n0.439362 0.390063 0.205790 F\n0.651552 0.409873 0.727633 F\n0.348448 0.090127 0.227633 F\n0.848448 0.909873 0.272367 F\n0.151552 0.590127 0.772367 F\n0.348448 0.590127 0.272367 F\n0.651552 0.909873 0.772367 F\n0.151552 0.090127 0.727633 F\n0.848448 0.409873 0.227633 F\n0.299109 0.476251 0.591534 F\n0.700891 0.023749 0.091534 F\n0.200891 0.976251 0.408466 F\n0.799109 0.523749 0.908466 F\n0.700891 0.523749 0.408466 F\n0.299109 0.976251 0.908466 F\n0.799109 0.023749 0.591534 F\n0.200891 0.476251 0.091534 F\n0.884077 0.599876 0.664584 F\n0.115923 0.900124 0.164584 F\n0.615923 0.099876 0.335416 F\n0.384077 0.400124 0.835416 F\n0.115923 0.400124 0.335416 F\n0.884077 0.099876 0.835416 F\n0.384077 0.900124 0.664584 F\n0.615923 0.599876 0.164584 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Hf",
"O",
"F"
],
"chemical_system": "F-Hf-K-O",
"density": 3.6364703532307203,
"density_atomic": 0.05707747037237725,
"volume": 1401.6038110672148,
"volume_molar": 10.550819299999016,
"formula_full": "K16 Hf8 O16 F40",
"formula_reduced": "K2HfO2F5",
"formula_anonymous": "AB2C2D5",
"energy": -481.13045046,
"energy_per_atom": -6.01413063075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.07445046,
"band_gap": 0.1251,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.4760745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.161000Z",
"spacegroup": 61
},
{
"id": "mp-1030819",
"created_at": "2022-09-04T14:46:19.462549Z",
"structure_string": "Na1 Mg6 Cr1 O8\n1.0\n8.642861 0.000000 0.000000\n0.000000 4.265461 0.000000\n0.000000 0.000000 4.265461\nNa Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248990 0.000000 0.500000 Mg\n0.751010 0.000000 0.500000 Mg\n0.248990 0.500000 0.000000 Mg\n0.751010 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.264534 0.000000 0.000000 O\n0.735466 0.000000 0.000000 O\n0.238117 0.500000 0.500000 O\n0.761883 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Na-O",
"density": 3.683408420552983,
"density_atomic": 0.10174908285378467,
"volume": 157.2495746521106,
"volume_molar": 5.918619206282113,
"formula_full": "Na1 Mg6 Cr1 O8",
"formula_reduced": "NaMg6CrO8",
"formula_anonymous": "ABC6D8",
"energy": -104.21496678,
"energy_per_atom": -6.51343542375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.71996678,
"band_gap": 2.7473,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.631000Z",
"spacegroup": 123
},
{
"id": "mp-757522",
"created_at": "2022-09-04T14:46:22.029845Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.736608 0.000000 0.000000\n4.864574 8.449154 0.000000\n0.113060 0.041687 14.383308\nLi V P O\n6 6 16 58\ndirect\n0.770035 0.907376 0.947038 Li\n0.319704 0.772506 0.948443 Li\n0.324788 0.909814 0.436750 Li\n0.223381 0.679913 0.546207 Li\n0.981663 0.050188 0.006424 Li\n0.919337 0.074284 0.485712 Li\n0.566567 0.998778 0.744403 V\n0.436517 0.002903 0.249050 V\n0.569460 0.432167 0.248563 V\n0.441633 0.557055 0.753295 V\n0.000006 0.435492 0.752346 V\n0.999052 0.560427 0.253181 V\n0.919879 0.301900 0.160076 P\n0.781348 0.305933 0.661290 P\n0.920601 0.774560 0.658852 P\n0.665185 0.670691 0.865836 P\n0.661484 0.667554 0.367809 P\n0.780812 0.907786 0.159549 P\n0.696089 0.084589 0.338109 P\n0.312371 0.777647 0.159152 P\n0.697399 0.215131 0.842738 P\n0.317745 0.905954 0.655126 P\n0.222013 0.083489 0.833890 P\n0.331168 0.336466 0.635549 P\n0.333671 0.336342 0.134547 P\n0.083069 0.216914 0.343127 P\n0.224640 0.684714 0.337138 P\n0.084371 0.692738 0.841959 P\n0.007625 0.190491 0.425728 O\n0.914929 0.346786 0.671787 O\n0.790456 0.197821 0.926896 O\n0.743126 0.344884 0.169461 O\n0.924974 0.457374 0.172898 O\n0.811243 0.523175 0.821825 O\n0.921410 0.616234 0.672841 O\n0.994999 0.790774 0.923280 O\n0.917008 0.735007 0.171607 O\n0.659702 0.523141 0.320514 O\n0.619152 0.463165 0.677205 O\n0.810311 0.664050 0.321733 O\n0.656167 0.678469 0.968918 O\n0.656207 0.667024 0.470925 O\n0.670885 0.817224 0.823792 O\n0.467249 0.618700 0.170461 O\n0.513771 0.672111 0.823727 O\n0.745613 0.912603 0.667366 O\n0.797459 0.005011 0.243641 O\n0.794358 0.006730 0.420723 O\n0.791091 0.976600 0.068720 O\n0.620567 0.910987 0.175297 O\n0.510654 0.818582 0.328353 O\n0.656035 0.080318 0.834711 O\n0.476715 0.904311 0.673893 O\n0.343317 0.735520 0.667103 O\n0.798900 0.198373 0.750607 O\n0.789346 0.219684 0.576153 O\n0.223984 0.771240 0.423814 O\n0.653914 0.260580 0.329878 O\n0.541097 0.077741 0.328165 O\n0.346829 0.916225 0.172439 O\n0.480843 0.185426 0.676850 O\n0.382682 0.079452 0.822478 O\n0.209626 0.993304 0.914233 O\n0.248701 0.971994 0.562897 O\n0.200347 0.008497 0.737799 O\n0.261981 0.084810 0.337542 O\n0.481046 0.336516 0.177116 O\n0.539609 0.377957 0.828947 O\n0.339463 0.184742 0.181247 O\n0.331498 0.333930 0.031832 O\n0.327743 0.349967 0.532923 O\n0.187474 0.333154 0.681889 O\n0.382010 0.529190 0.324325 O\n0.331299 0.484178 0.681769 O\n0.085584 0.257962 0.832180 O\n0.004544 0.194892 0.250483 O\n0.995959 0.207381 0.075933 O\n0.073649 0.380090 0.332245 O\n0.186607 0.477274 0.183102 O\n0.081050 0.536180 0.829045 O\n0.260242 0.655955 0.840379 O\n0.226948 0.797295 0.070097 O\n0.200245 0.795484 0.247492 O\n0.084797 0.652073 0.335070 O\n0.003446 0.786495 0.574882 O\n0.006925 0.795007 0.748827 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4851283577674836,
"density_atomic": 0.07268064276676575,
"volume": 1183.2586604383293,
"volume_molar": 8.285756056568212,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.0912749800001,
"energy_per_atom": -7.640596220697676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.04527498,
"band_gap": 0.6859999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.236000Z",
"spacegroup": 1
},
{
"id": "mp-1201384",
"created_at": "2022-09-04T14:46:22.143677Z",
"structure_string": "Sr12 Ga8 O48\n1.0\n-6.887154 6.887154 6.887154\n6.887154 -6.887154 6.887154\n6.887154 6.887154 -6.887154\nSr Ga O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.125000 0.375000 Sr\n0.375000 0.125000 0.250000 Sr\n0.125000 0.375000 0.750000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.250000 0.875000 0.625000 Sr\n0.625000 0.875000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.312109 0.448190 0.380682 O\n0.567507 0.931427 0.119318 O\n0.932493 0.051810 0.363919 O\n0.187891 0.568573 0.136081 O\n0.448190 0.380682 0.312109 O\n0.931427 0.119318 0.567507 O\n0.051810 0.363919 0.932493 O\n0.568573 0.136081 0.187891 O\n0.380682 0.312109 0.448190 O\n0.119318 0.567507 0.931427 O\n0.363919 0.932493 0.051810 O\n0.136081 0.187891 0.568573 O\n0.687891 0.551810 0.619318 O\n0.432493 0.068573 0.880682 O\n0.067507 0.948190 0.636081 O\n0.812109 0.431427 0.863919 O\n0.551810 0.619318 0.687891 O\n0.068573 0.880682 0.432493 O\n0.948190 0.636081 0.067507 O\n0.431427 0.863919 0.812109 O\n0.619318 0.687891 0.551810 O\n0.880682 0.432493 0.068573 O\n0.636081 0.067507 0.948190 O\n0.863919 0.812109 0.431427 O\n0.812109 0.880682 0.948190 O\n0.067507 0.619318 0.431427 O\n0.432493 0.863919 0.551810 O\n0.687891 0.636081 0.068573 O\n0.948190 0.812109 0.880682 O\n0.431427 0.067507 0.619318 O\n0.551810 0.432493 0.863919 O\n0.068573 0.687891 0.636081 O\n0.880682 0.948190 0.812109 O\n0.619318 0.431427 0.067507 O\n0.863919 0.551810 0.432493 O\n0.636081 0.068573 0.687891 O\n0.187891 0.119318 0.051810 O\n0.932493 0.380682 0.568573 O\n0.567507 0.136081 0.448190 O\n0.312109 0.363919 0.931427 O\n0.051810 0.187891 0.119318 O\n0.568573 0.932493 0.380682 O\n0.448190 0.567507 0.136081 O\n0.931427 0.312109 0.363919 O\n0.119318 0.051810 0.187891 O\n0.380682 0.568573 0.932493 O\n0.136081 0.448190 0.567507 O\n0.363919 0.931427 0.312109 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 3.020887613350583,
"density_atomic": 0.052039071487005616,
"volume": 1306.7104784331116,
"volume_molar": 11.57234475542815,
"formula_full": "Sr12 Ga8 O48",
"formula_reduced": "Sr3(GaO6)2",
"formula_anonymous": "A2B3C12",
"energy": -377.36086522,
"energy_per_atom": -5.549424488529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.38486522,
"band_gap": 0.3299000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9994134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.926000Z",
"spacegroup": 230
},
{
"id": "mp-1044602",
"created_at": "2022-09-04T14:46:21.688630Z",
"structure_string": "Zn4 Cu4 P8 O28\n1.0\n8.293820 0.000000 0.000000\n0.000000 6.990918 0.000000\n0.000000 3.125664 8.801605\nZn Cu P O\n4 4 8 28\ndirect\n0.940100 0.311074 0.814211 Zn\n0.440100 0.688926 0.685789 Zn\n0.559900 0.311074 0.314211 Zn\n0.059900 0.688926 0.185789 Zn\n0.068110 0.765624 0.609819 Cu\n0.931890 0.234376 0.390181 Cu\n0.568110 0.234376 0.890181 Cu\n0.431890 0.765624 0.109819 Cu\n0.733416 0.929545 0.245736 P\n0.231673 0.462751 0.973531 P\n0.766584 0.929545 0.745736 P\n0.268327 0.462751 0.473531 P\n0.233416 0.070455 0.254264 P\n0.731673 0.537249 0.526469 P\n0.768327 0.537249 0.026469 P\n0.266584 0.070455 0.754264 P\n0.186847 0.253072 0.101062 O\n0.608990 0.884703 0.684947 O\n0.891010 0.884703 0.184947 O\n0.393927 0.446903 0.896352 O\n0.813153 0.746928 0.898938 O\n0.090796 0.046648 0.364267 O\n0.606073 0.553097 0.103648 O\n0.091887 0.504126 0.862761 O\n0.255244 0.625423 0.553012 O\n0.909204 0.953352 0.635733 O\n0.409204 0.046648 0.864267 O\n0.758302 0.119279 0.796316 O\n0.258302 0.880721 0.703684 O\n0.313153 0.253072 0.601062 O\n0.590796 0.953352 0.135733 O\n0.108990 0.115297 0.815053 O\n0.241698 0.880721 0.203684 O\n0.908113 0.495874 0.137239 O\n0.244756 0.625423 0.053012 O\n0.755244 0.374577 0.946988 O\n0.893927 0.553097 0.603648 O\n0.408113 0.504126 0.362761 O\n0.591887 0.495874 0.637239 O\n0.391010 0.115297 0.315053 O\n0.741698 0.119279 0.296316 O\n0.106073 0.446903 0.396352 O\n0.744756 0.374577 0.446988 O\n0.686847 0.746928 0.398938 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Zn",
"density": 3.942350843088547,
"density_atomic": 0.08621880285361784,
"volume": 510.3295168074084,
"volume_molar": 6.984718600447725,
"formula_full": "Zn4 Cu4 P8 O28",
"formula_reduced": "ZnCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -300.33788535,
"energy_per_atom": -6.825861030681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.10188535,
"band_gap": 0.3826999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0020792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.940000Z",
"spacegroup": 14
},
{
"id": "mp-1198786",
"created_at": "2022-09-04T14:46:15.909584Z",
"structure_string": "Rb8 U4 Mo8 O44\n1.0\n8.129597 0.000000 -0.968143\n0.000000 11.150660 0.000000\n-0.054198 0.000000 13.811125\nRb U Mo O\n8 4 8 44\ndirect\n0.763851 0.074562 0.624594 Rb\n0.236149 0.574562 0.875406 Rb\n0.236149 0.925438 0.375406 Rb\n0.763851 0.425438 0.124594 Rb\n0.056193 0.335112 0.416285 Rb\n0.943807 0.835112 0.083715 Rb\n0.943807 0.664888 0.583715 Rb\n0.056193 0.164888 0.916285 Rb\n0.523814 0.263945 0.350982 U\n0.476186 0.763945 0.149018 U\n0.476186 0.736055 0.649018 U\n0.523814 0.236055 0.850982 U\n0.492928 0.395734 0.593495 Mo\n0.507072 0.895734 0.906505 Mo\n0.507072 0.604266 0.406505 Mo\n0.492928 0.104266 0.093495 Mo\n0.240410 0.461034 0.148833 Mo\n0.759590 0.961034 0.351167 Mo\n0.759590 0.538966 0.851167 Mo\n0.240410 0.038966 0.648833 Mo\n0.090798 0.501678 0.225641 O\n0.909202 0.001678 0.274359 O\n0.909202 0.498322 0.774359 O\n0.090798 0.998322 0.725641 O\n0.402500 0.368118 0.214690 O\n0.597500 0.868118 0.285310 O\n0.597500 0.631882 0.785310 O\n0.402500 0.131882 0.714690 O\n0.330743 0.590725 0.092548 O\n0.669257 0.090725 0.407452 O\n0.669257 0.409275 0.907452 O\n0.330743 0.909275 0.592548 O\n0.134461 0.379033 0.051355 O\n0.865539 0.879033 0.448645 O\n0.865539 0.620967 0.948645 O\n0.134461 0.120967 0.551355 O\n0.279044 0.391594 0.586632 O\n0.720956 0.891594 0.913368 O\n0.720956 0.608406 0.413368 O\n0.279044 0.108406 0.086632 O\n0.578800 0.276983 0.523025 O\n0.421200 0.776983 0.976975 O\n0.421200 0.723017 0.476975 O\n0.578800 0.223017 0.023025 O\n0.568403 0.356221 0.717643 O\n0.431597 0.856221 0.782357 O\n0.431597 0.643779 0.282357 O\n0.568403 0.143779 0.217643 O\n0.572965 0.550855 0.583784 O\n0.427035 0.050855 0.916216 O\n0.427035 0.449145 0.416216 O\n0.572965 0.949145 0.083784 O\n0.718207 0.339620 0.335953 O\n0.281793 0.839620 0.164047 O\n0.281793 0.660380 0.664047 O\n0.718207 0.160380 0.835953 O\n0.326684 0.190825 0.361878 O\n0.673316 0.690825 0.138122 O\n0.673316 0.809175 0.638122 O\n0.326684 0.309175 0.861878 O\n0.968127 0.313951 0.658223 O\n0.031873 0.813951 0.841777 O\n0.031873 0.686049 0.341777 O\n0.968127 0.186049 0.158223 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"U",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-U",
"density": 4.123289800399211,
"density_atomic": 0.051142780260777794,
"volume": 1251.3985292481764,
"volume_molar": 11.775153265608587,
"formula_full": "Rb8 U4 Mo8 O44",
"formula_reduced": "Rb2UMo2O11",
"formula_anonymous": "AB2C2D11",
"energy": -501.8102832,
"energy_per_atom": -7.840785675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.9662832,
"band_gap": 0.8563999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9994664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.415000Z",
"spacegroup": 14
},
{
"id": "mp-1219943",
"created_at": "2022-09-04T14:46:22.147034Z",
"structure_string": "Pb2 Se1 S1\n1.0\n4.325134 0.000000 0.000000\n0.000000 4.325134 0.000000\n0.000000 0.000000 6.135892\nPb Se S\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pb",
"Se",
"S"
],
"chemical_system": "Pb-S-Se",
"density": 7.601214517724571,
"density_atomic": 0.03484842463796885,
"volume": 114.78280701509328,
"volume_molar": 17.280955516820182,
"formula_full": "Pb2 Se1 S1",
"formula_reduced": "Pb2SeS",
"formula_anonymous": "ABC2",
"energy": -18.17317162,
"energy_per_atom": -4.543292905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.19817162,
"band_gap": 0.3369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.206000Z",
"spacegroup": 123
},
{
"id": "mp-24475",
"created_at": "2022-09-04T14:46:22.347066Z",
"structure_string": "Ni4 H24 C8 O24\n1.0\n7.111743 0.000000 0.000000\n0.000000 8.707195 0.000000\n0.000000 1.212733 9.230482\nNi H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.971264 0.675706 0.894847 H\n0.471264 0.324294 0.605153 H\n0.028736 0.324294 0.105153 H\n0.528736 0.675706 0.394847 H\n0.791519 0.070794 0.724287 H\n0.291519 0.929206 0.775713 H\n0.208481 0.929206 0.275713 H\n0.708481 0.070794 0.224287 H\n0.619284 0.783219 0.008457 H\n0.119284 0.216781 0.491543 H\n0.380716 0.216781 0.991543 H\n0.880716 0.783219 0.508457 H\n0.099303 0.764432 0.547654 H\n0.599303 0.235568 0.952346 H\n0.900697 0.235568 0.452346 H\n0.906321 0.697404 0.262019 H\n0.646267 0.529748 0.720351 H\n0.146267 0.470252 0.779649 H\n0.353733 0.470252 0.279649 H\n0.853733 0.529748 0.220351 H\n0.593679 0.697404 0.762019 H\n0.093679 0.302596 0.737981 H\n0.406321 0.302596 0.237981 H\n0.400697 0.764432 0.047654 H\n0.115568 0.677669 0.938571 C\n0.615568 0.322331 0.561429 C\n0.884432 0.322331 0.061429 C\n0.384432 0.677669 0.438571 C\n0.775279 0.962487 0.273610 C\n0.275279 0.037513 0.226390 C\n0.724721 0.962487 0.773610 C\n0.224721 0.037513 0.726390 C\n0.972771 0.717345 0.568819 O\n0.472771 0.282655 0.931181 O\n0.027229 0.282655 0.431181 O\n0.527229 0.717345 0.068819 O\n0.608920 0.587077 0.801457 O\n0.108920 0.412923 0.698543 O\n0.391080 0.412923 0.198543 O\n0.891080 0.587077 0.301457 O\n0.220664 0.562959 0.923819 O\n0.720664 0.437041 0.576181 O\n0.779336 0.437041 0.076181 O\n0.279336 0.562959 0.423819 O\n0.335286 0.795494 0.498670 O\n0.835286 0.204506 0.001330 O\n0.725036 0.906750 0.401004 O\n0.164714 0.795494 0.998670 O\n0.602286 0.899769 0.700767 O\n0.102286 0.100231 0.799233 O\n0.397714 0.100231 0.299233 O\n0.897714 0.899769 0.200767 O\n0.774964 0.906750 0.901004 O\n0.274964 0.093250 0.598996 O\n0.225036 0.093250 0.098996 O\n0.664714 0.204506 0.501330 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ni",
"H",
"C",
"O"
],
"chemical_system": "C-H-Ni-O",
"density": 2.147017633230827,
"density_atomic": 0.10497177622991925,
"volume": 571.5822114754184,
"volume_molar": 5.736914222361761,
"formula_full": "Ni4 H24 C8 O24",
"formula_reduced": "NiH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -371.88815411,
"energy_per_atom": -6.198135901833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.23615411,
"band_gap": 4.2196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0002004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.969000Z",
"spacegroup": 14
},
{
"id": "mp-1200283",
"created_at": "2022-09-04T14:46:19.476938Z",
"structure_string": "Na8 Sb8 N8 O32 F24\n1.0\n5.755544 0.000000 0.000000\n0.000000 11.688452 0.000000\n0.000000 0.000000 18.000632\nNa Sb N O F\n8 8 8 32 24\ndirect\n0.311014 0.869009 0.985357 Na\n0.688986 0.630991 0.485357 Na\n0.188986 0.369009 0.014643 Na\n0.811014 0.130991 0.514643 Na\n0.688986 0.130991 0.014643 Na\n0.311014 0.369009 0.514643 Na\n0.811014 0.630991 0.985357 Na\n0.188986 0.869009 0.485357 Na\n0.655686 0.400171 0.865869 Sb\n0.344314 0.099829 0.365869 Sb\n0.844314 0.900171 0.134131 Sb\n0.155686 0.599829 0.634131 Sb\n0.344314 0.599829 0.134131 Sb\n0.655686 0.900171 0.634131 Sb\n0.155686 0.099829 0.865869 Sb\n0.844314 0.400171 0.365869 Sb\n0.226072 0.365750 0.759422 N\n0.773928 0.134250 0.259422 N\n0.273928 0.865750 0.240578 N\n0.726072 0.634250 0.740578 N\n0.773928 0.634250 0.240578 N\n0.226072 0.865750 0.740578 N\n0.726072 0.134250 0.759422 N\n0.273928 0.365750 0.259422 N\n0.648053 0.290942 0.589809 O\n0.351947 0.209058 0.089809 O\n0.851947 0.790942 0.410191 O\n0.148053 0.709058 0.910191 O\n0.351947 0.709058 0.410191 O\n0.648053 0.790942 0.910191 O\n0.148053 0.209058 0.589809 O\n0.851947 0.290942 0.089809 O\n0.356213 0.434961 0.725165 O\n0.643787 0.065039 0.225165 O\n0.143787 0.934961 0.274835 O\n0.856213 0.565039 0.774835 O\n0.643787 0.565039 0.274835 O\n0.356213 0.934961 0.774835 O\n0.856213 0.065039 0.725165 O\n0.143787 0.434961 0.225165 O\n0.264647 0.347891 0.829773 O\n0.735353 0.152109 0.329773 O\n0.235353 0.847891 0.170227 O\n0.764647 0.652109 0.670227 O\n0.735353 0.652109 0.170227 O\n0.264647 0.847891 0.670227 O\n0.764647 0.152109 0.829773 O\n0.235353 0.347891 0.329773 O\n0.061783 0.314027 0.729665 O\n0.938217 0.185973 0.229665 O\n0.438217 0.814027 0.270335 O\n0.561783 0.685973 0.770335 O\n0.938217 0.685973 0.270335 O\n0.061783 0.814027 0.770335 O\n0.561783 0.185973 0.729665 O\n0.438217 0.314027 0.229665 O\n0.526609 0.305894 0.949325 F\n0.473391 0.194106 0.449325 F\n0.973391 0.805894 0.050675 F\n0.026609 0.694106 0.550675 F\n0.473391 0.694106 0.050675 F\n0.526609 0.805894 0.550675 F\n0.026609 0.194106 0.949325 F\n0.973391 0.305894 0.449325 F\n0.495518 0.531982 0.909061 F\n0.504482 0.968018 0.409061 F\n0.004482 0.031982 0.090939 F\n0.995518 0.468018 0.590939 F\n0.504482 0.468018 0.090939 F\n0.495518 0.031982 0.590939 F\n0.995518 0.968018 0.909061 F\n0.004482 0.531982 0.409061 F\n0.903937 0.445842 0.939535 F\n0.096063 0.054158 0.439535 F\n0.596063 0.945842 0.060465 F\n0.403937 0.554158 0.560465 F\n0.096063 0.554158 0.060465 F\n0.903937 0.945842 0.560465 F\n0.403937 0.054158 0.939535 F\n0.596063 0.445842 0.439535 F\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Sb",
"N",
"O",
"F"
],
"chemical_system": "F-N-Na-O-Sb",
"density": 3.0688589692776627,
"density_atomic": 0.06606308608177983,
"volume": 1210.9637127906437,
"volume_molar": 9.115742417096836,
"formula_full": "Na8 Sb8 N8 O32 F24",
"formula_reduced": "NaSbNO4F3",
"formula_anonymous": "ABCD3E4",
"energy": -437.03171608,
"energy_per_atom": -5.462896451000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.95971608,
"band_gap": 0.2345,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0004657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.889000Z",
"spacegroup": 61
},
{
"id": "mp-1200900",
"created_at": "2022-09-04T14:46:15.950645Z",
"structure_string": "Ho4 N12 O36\n1.0\n6.156179 0.000000 0.000000\n0.000000 9.707886 0.000000\n0.000000 0.614245 11.065446\nHo N O\n4 12 36\ndirect\n0.673425 0.278831 0.736171 Ho\n0.173425 0.221169 0.263829 Ho\n0.326575 0.721169 0.263829 Ho\n0.826575 0.778831 0.736171 Ho\n0.376827 0.166639 0.492028 N\n0.876827 0.333361 0.507972 N\n0.623173 0.833361 0.507972 N\n0.123173 0.666639 0.492028 N\n0.725571 0.209406 0.209773 N\n0.225571 0.290594 0.790227 N\n0.274429 0.790594 0.790227 N\n0.774429 0.709406 0.209773 N\n0.718839 0.519670 0.881010 N\n0.218839 0.980330 0.118990 N\n0.281161 0.480330 0.118990 N\n0.781161 0.019670 0.881010 N\n0.424021 0.272308 0.423020 O\n0.924021 0.227692 0.576980 O\n0.575979 0.727692 0.576980 O\n0.075979 0.772308 0.423020 O\n0.242930 0.081233 0.452183 O\n0.742930 0.418767 0.547817 O\n0.757070 0.918767 0.547817 O\n0.257070 0.581233 0.452183 O\n0.458855 0.148274 0.595350 O\n0.958855 0.351726 0.404650 O\n0.541145 0.851726 0.404650 O\n0.041145 0.648274 0.595350 O\n0.820096 0.112402 0.271546 O\n0.320096 0.387598 0.728454 O\n0.179904 0.887598 0.728454 O\n0.679904 0.612402 0.271546 O\n0.526200 0.203645 0.186630 O\n0.026200 0.296355 0.813370 O\n0.473800 0.796355 0.813370 O\n0.973800 0.703645 0.186630 O\n0.839084 0.311019 0.170796 O\n0.339084 0.188981 0.829204 O\n0.160916 0.688981 0.829204 O\n0.660916 0.811019 0.170796 O\n0.728646 0.533064 0.762757 O\n0.228646 0.966936 0.237243 O\n0.271354 0.466936 0.237243 O\n0.771354 0.033064 0.762757 O\n0.660617 0.404231 0.926010 O\n0.160617 0.095769 0.073990 O\n0.339383 0.595769 0.073990 O\n0.839383 0.904231 0.926010 O\n0.768908 0.620563 0.939312 O\n0.268908 0.879437 0.060688 O\n0.231092 0.379437 0.060688 O\n0.731092 0.120563 0.939312 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ho",
"N",
"O"
],
"chemical_system": "Ho-N-O",
"density": 3.5248719344869386,
"density_atomic": 0.0786318536308804,
"volume": 661.3096041726593,
"volume_molar": 7.658652927437766,
"formula_full": "Ho4 N12 O36",
"formula_reduced": "Ho(NO3)3",
"formula_anonymous": "AB3C9",
"energy": -372.1303919500001,
"energy_per_atom": -7.156353691346156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.39839195,
"band_gap": 3.2838,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.476000Z",
"spacegroup": 14
}
]
}