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=formula_reduced&page=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=122",
"results": [
{
"id": "mp-754812",
"created_at": "2022-09-04T14:48:29.689353Z",
"structure_string": "Al4 O6\n1.0\n1.599820 5.131705 0.000000\n-1.599820 5.131705 0.000000\n0.000000 2.126782 6.950086\nAl O\n4 6\ndirect\n0.906626 0.906626 0.906443 Al\n0.249918 0.249918 0.656664 Al\n0.093374 0.093374 0.093557 Al\n0.750082 0.750082 0.343336 Al\n0.089837 0.089837 0.843736 O\n0.654852 0.654852 0.146904 O\n0.345148 0.345148 0.853096 O\n0.817594 0.817594 0.568826 O\n0.182406 0.182406 0.431174 O\n0.910163 0.910163 0.156264 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.96729948633157,
"density_atomic": 0.08762883165384537,
"volume": 114.11769176042843,
"volume_molar": 6.872328029875922,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.40723365,
"energy_per_atom": -7.840723365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.28523365,
"band_gap": 4.205500000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.956000Z",
"spacegroup": 12
},
{
"id": "mp-1245173",
"created_at": "2022-09-04T14:41:08.867549Z",
"structure_string": "Al40 O60\n1.0\n9.871488 0.264343 -0.402367\n0.262328 9.971027 -0.103559\n-0.401943 -0.118546 11.316575\nAl O\n40 60\ndirect\n0.273819 0.620851 0.341159 Al\n0.610364 0.961417 0.960964 Al\n0.932204 0.680837 0.672251 Al\n0.171021 0.369120 0.922693 Al\n0.318878 0.933170 0.916451 Al\n0.846781 0.172902 0.613708 Al\n0.281901 0.249735 0.641914 Al\n0.857099 0.039868 0.080600 Al\n0.320820 0.887399 0.205350 Al\n0.012859 0.414956 0.556939 Al\n0.889724 0.533674 0.027191 Al\n0.670993 0.294028 0.962507 Al\n0.768828 0.309994 0.387424 Al\n0.486183 0.803332 0.653121 Al\n0.039461 0.924045 0.760410 Al\n0.915810 0.309562 0.153298 Al\n0.878676 0.409765 0.785298 Al\n0.978359 0.103914 0.339902 Al\n0.545970 0.001106 0.304138 Al\n0.397967 0.184700 0.060856 Al\n0.496815 0.272478 0.289134 Al\n0.868804 0.797967 0.939212 Al\n0.714361 0.800158 0.476584 Al\n0.027166 0.810976 0.460686 Al\n0.216815 0.696312 0.608887 Al\n0.275592 0.968293 0.482535 Al\n0.721112 0.984796 0.705168 Al\n0.415599 0.452844 0.074381 Al\n0.600171 0.573269 0.285080 Al\n0.665906 0.563439 0.805265 Al\n0.175349 0.674133 0.049736 Al\n0.574284 0.538267 0.515946 Al\n0.398849 0.699439 0.861811 Al\n0.216590 0.314667 0.378275 Al\n0.106505 0.071759 0.002282 Al\n0.991433 0.545111 0.316667 Al\n0.388357 0.452341 0.758546 Al\n0.817990 0.825219 0.238580 Al\n0.585891 0.738571 0.104846 Al\n0.541260 0.239330 0.534246 Al\n0.498378 0.858098 0.195879 O\n0.219960 0.219410 0.997002 O\n0.878968 0.782493 0.544610 O\n0.561155 0.626625 0.658914 O\n0.995651 0.427067 0.909661 O\n0.939412 0.313688 0.667621 O\n0.326561 0.092044 0.587753 O\n0.713013 0.376046 0.826101 O\n0.911994 0.977680 0.229060 O\n0.497497 0.588305 0.140042 O\n0.446757 0.051303 0.953024 O\n0.092493 0.969117 0.428944 O\n0.671163 0.145028 0.641040 O\n0.659383 0.374654 0.519177 O\n0.629979 0.877539 0.598826 O\n0.499379 0.541088 0.866096 O\n0.995117 0.682503 0.033350 O\n0.708299 0.119763 0.995791 O\n0.817075 0.561984 0.715158 O\n0.371053 0.338431 0.177868 O\n0.783893 0.388751 0.052232 O\n0.897926 0.029465 0.700236 O\n0.243629 0.722032 0.204281 O\n0.494691 0.318905 0.988935 O\n0.706140 0.907518 0.839132 O\n0.402118 0.853350 0.779581 O\n0.674386 0.637779 0.432374 O\n0.169479 0.481732 0.329079 O\n0.164981 0.323894 0.532742 O\n0.259497 0.760996 0.943437 O\n0.503656 0.123326 0.189560 O\n0.250513 0.507674 0.003915 O\n0.911377 0.443294 0.420477 O\n0.061331 0.568849 0.624421 O\n0.951746 0.781063 0.800956 O\n0.168862 0.689304 0.452218 O\n0.840909 0.226770 0.261534 O\n0.443600 0.574995 0.389279 O\n0.246063 0.976677 0.081632 O\n0.766189 0.637623 0.932452 O\n0.949506 0.724922 0.325306 O\n0.110426 0.204757 0.303568 O\n0.160321 0.011183 0.851986 O\n0.441547 0.335988 0.648504 O\n0.882573 0.174073 0.467368 O\n0.363739 0.967842 0.348314 O\n0.702898 0.899626 0.350347 O\n0.630987 0.395010 0.291534 O\n0.307485 0.611650 0.726870 O\n0.349900 0.811617 0.548353 O\n0.105976 0.835405 0.637306 O\n0.962175 0.950097 0.978790 O\n0.970065 0.477068 0.171426 O\n0.520413 0.792449 0.965906 O\n0.249676 0.344135 0.783042 O\n0.976509 0.174348 0.067494 O\n0.721202 0.671631 0.204653 O\n0.599253 0.151401 0.398526 O\n0.393374 0.292833 0.415588 O\n0.744582 0.875321 0.074244 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.046847536341567,
"density_atomic": 0.08997800561313975,
"volume": 1111.3827131260255,
"volume_molar": 6.692903136675626,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -773.96072967,
"energy_per_atom": -7.7396072967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -732.74072967,
"band_gap": 3.8149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.870000Z",
"spacegroup": 1
},
{
"id": "mp-1247846",
"created_at": "2022-09-04T14:45:38.594085Z",
"structure_string": "Al16 O24\n1.0\n5.701110 0.062199 -0.403854\n2.913094 4.854127 -0.217480\n7.603014 4.877257 13.921290\nAl O\n16 24\ndirect\n0.095552 0.944852 0.149517 Al\n0.335888 0.518664 0.009878 Al\n0.576814 0.430366 0.158302 Al\n0.483311 0.034431 0.508701 Al\n0.480430 0.583974 0.316925 Al\n0.700643 0.466246 0.481917 Al\n0.037299 0.277707 0.294557 Al\n0.639630 0.963422 0.328868 Al\n0.221351 0.094126 0.830916 Al\n0.364243 0.527029 0.664677 Al\n0.432582 0.537572 0.828388 Al\n0.079637 0.785810 0.493676 Al\n0.928412 0.393614 0.644767 Al\n0.810884 0.879854 0.793339 Al\n0.949102 0.417236 0.988271 Al\n0.623209 0.971548 0.992991 Al\n0.278149 0.184972 0.056458 O\n0.394642 0.181902 0.248424 O\n0.298212 0.663355 0.088591 O\n0.802969 0.173173 0.087367 O\n0.351730 0.704908 0.220954 O\n0.445775 0.249955 0.388204 O\n0.874370 0.165313 0.241504 O\n0.247365 0.353132 0.550660 O\n0.405695 0.729813 0.403951 O\n0.805238 0.636170 0.070954 O\n0.808620 0.653506 0.270348 O\n0.908278 0.183331 0.424771 O\n0.287983 0.808987 0.554310 O\n0.120163 0.355492 0.723067 O\n0.718395 0.323144 0.600641 O\n0.208874 0.293521 0.891742 O\n0.177079 0.764264 0.742089 O\n0.827239 0.743501 0.426405 O\n0.756788 0.794444 0.582887 O\n0.663744 0.291330 0.755467 O\n0.164115 0.774381 0.913858 O\n0.639114 0.318143 0.925647 O\n0.551938 0.837492 0.777667 O\n0.708742 0.770522 0.918143 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4045539957754145,
"density_atomic": 0.10054161715946655,
"volume": 397.8452021172188,
"volume_molar": 5.989699519601354,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -307.16359484,
"energy_per_atom": -7.6790898709999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.67559484,
"band_gap": 3.6167000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.167000Z",
"spacegroup": 1
},
{
"id": "mp-1143",
"created_at": "2022-09-04T14:47:28.577049Z",
"structure_string": "Al4 O6\n1.0\n4.586845 -2.402514 0.000000\n4.586845 2.402514 0.000000\n3.328448 0.000000 3.966441\nAl O\n4 6\ndirect\n0.147904 0.147904 0.147904 Al\n0.352096 0.352096 0.352096 Al\n0.647904 0.647904 0.647904 Al\n0.852096 0.852096 0.852096 Al\n0.556146 0.943854 0.250000 O\n0.750000 0.443854 0.056146 O\n0.250000 0.556146 0.943854 O\n0.943854 0.250000 0.556146 O\n0.056146 0.750000 0.443854 O\n0.443854 0.056146 0.750000 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.8734983394693465,
"density_atomic": 0.11439025129224205,
"volume": 87.42003699644115,
"volume_molar": 5.264557680369763,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.93557943,
"energy_per_atom": -7.893557943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.81357943,
"band_gap": 5.853700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.162000Z",
"spacegroup": 167
},
{
"id": "mp-1244918",
"created_at": "2022-09-04T14:42:11.650289Z",
"structure_string": "Al40 O60\n1.0\n10.262446 0.095734 -0.099447\n0.083258 10.844053 0.320391\n-0.102381 0.325710 10.122594\nAl O\n40 60\ndirect\n0.944218 0.281362 0.600583 Al\n0.676751 0.406205 0.613187 Al\n0.027342 0.737268 0.697776 Al\n0.888069 0.486683 0.805288 Al\n0.684110 0.644099 0.440481 Al\n0.151509 0.539382 0.846300 Al\n0.351102 0.396122 0.310427 Al\n0.059343 0.225907 0.885481 Al\n0.328609 0.365760 0.987393 Al\n0.759873 0.777987 0.719802 Al\n0.344603 0.703588 0.251211 Al\n0.432607 0.141600 0.816016 Al\n0.604170 0.150500 0.303007 Al\n0.637463 0.091592 0.641461 Al\n0.430014 0.634529 0.793568 Al\n0.956191 0.683139 0.963065 Al\n0.215619 0.090037 0.644889 Al\n0.113842 0.883576 0.169838 Al\n0.218145 0.976913 0.891864 Al\n0.573061 0.857158 0.514104 Al\n0.457868 0.252863 0.512661 Al\n0.137168 0.721936 0.401119 Al\n0.079057 0.512047 0.514904 Al\n0.040744 0.052604 0.429650 Al\n0.333541 0.974072 0.373574 Al\n0.922721 0.022193 0.682982 Al\n0.834511 0.950997 0.345181 Al\n0.647742 0.305153 0.080574 Al\n0.779469 0.144976 0.861252 Al\n0.410151 0.561915 0.509281 Al\n0.703660 0.410472 0.354779 Al\n0.513396 0.852623 0.977786 Al\n0.585020 0.875454 0.213961 Al\n0.551523 0.397200 0.824162 Al\n0.186454 0.185350 0.212435 Al\n0.885379 0.214319 0.180310 Al\n0.403468 0.086094 0.116031 Al\n0.081337 0.411056 0.082925 Al\n0.920169 0.594303 0.248118 Al\n0.284490 0.836520 0.591834 Al\n0.313874 0.227135 0.330114 O\n0.350453 0.694031 0.650322 O\n0.832523 0.658082 0.835771 O\n0.525225 0.712700 0.453868 O\n0.953162 0.326551 0.772434 O\n0.804069 0.354003 0.508709 O\n0.069250 0.357405 0.521126 O\n0.042405 0.129290 0.606632 O\n0.546180 0.180649 0.130900 O\n0.994557 0.455801 0.215034 O\n0.421736 0.292065 0.862161 O\n0.205186 0.024939 0.478357 O\n0.579421 0.111915 0.476190 O\n0.031747 0.559020 0.688121 O\n0.112530 0.793696 0.559070 O\n0.554830 0.311732 0.344283 O\n0.422398 0.930444 0.530768 O\n0.290050 0.203060 0.065740 O\n0.728275 0.426627 0.779101 O\n0.225257 0.585521 0.473448 O\n0.481671 0.001554 0.268717 O\n0.115485 0.912630 0.003393 O\n0.239103 0.012779 0.213651 O\n0.797562 0.143508 0.674670 O\n0.606069 0.096041 0.820400 O\n0.691074 0.857620 0.357928 O\n0.610483 0.498057 0.480647 O\n0.764719 0.693469 0.579612 O\n0.292659 0.809869 0.386166 O\n0.395604 0.998155 0.952009 O\n0.647637 0.910516 0.059925 O\n0.555863 0.422050 0.998039 O\n0.762208 0.332140 0.214179 O\n0.913793 0.860662 0.732198 O\n0.991861 0.629282 0.405345 O\n0.030158 0.246544 0.068895 O\n0.000038 0.919124 0.295996 O\n0.403662 0.556441 0.303202 O\n0.164808 0.372885 0.907910 O\n0.755848 0.571106 0.304530 O\n0.320237 0.543215 0.894847 O\n0.992432 0.514126 0.953500 O\n0.504431 0.515811 0.705178 O\n0.772667 0.092597 0.264641 O\n0.376180 0.150124 0.644289 O\n0.171544 0.727508 0.213914 O\n0.452564 0.787153 0.143935 O\n0.893803 0.992593 0.500009 O\n0.254294 0.414542 0.146155 O\n0.944489 0.086376 0.858878 O\n0.100242 0.704225 0.858833 O\n0.237519 0.932209 0.727776 O\n0.777382 0.224842 0.005419 O\n0.662242 0.912766 0.651146 O\n0.197279 0.134659 0.824849 O\n0.920437 0.714216 0.121620 O\n0.527475 0.750130 0.856505 O\n0.576072 0.280122 0.648037 O\n0.370885 0.396075 0.492772 O\n0.027490 0.170018 0.298383 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.009324979552318,
"density_atomic": 0.08886990788749631,
"volume": 1125.240279607285,
"volume_molar": 6.776355352616829,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -760.71889487,
"energy_per_atom": -7.6071889487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.49889487,
"band_gap": 3.4321,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.346000Z",
"spacegroup": 1
},
{
"id": "mp-776490",
"created_at": "2022-09-04T14:44:55.365484Z",
"structure_string": "Al16 O24\n1.0\n4.827573 0.000000 0.000000\n0.000000 5.090363 0.000000\n0.000000 0.000000 14.095221\nAl O\n16 24\ndirect\n0.999740 0.185049 0.072853 Al\n0.997959 0.747036 0.178637 Al\n0.999740 0.314951 0.572853 Al\n0.997959 0.752964 0.678637 Al\n0.502041 0.247036 0.178637 Al\n0.502041 0.252964 0.678637 Al\n0.500260 0.685049 0.072853 Al\n0.500260 0.814951 0.572853 Al\n0.499740 0.185049 0.427147 Al\n0.499740 0.314951 0.927147 Al\n0.497959 0.747036 0.321363 Al\n0.497959 0.752964 0.821363 Al\n0.000260 0.685049 0.427147 Al\n0.002041 0.247036 0.321363 Al\n0.002041 0.252964 0.821363 Al\n0.000260 0.814951 0.927147 Al\n0.143010 0.118660 0.203287 O\n0.143010 0.381340 0.703287 O\n0.153792 0.836510 0.049840 O\n0.153792 0.663490 0.549840 O\n0.198003 0.963291 0.376610 O\n0.198003 0.536709 0.876610 O\n0.301997 0.463291 0.376610 O\n0.301997 0.036709 0.876610 O\n0.346208 0.163490 0.549840 O\n0.346208 0.336510 0.049840 O\n0.356990 0.618660 0.203287 O\n0.356990 0.881340 0.703287 O\n0.643010 0.118660 0.296713 O\n0.643010 0.381340 0.796713 O\n0.653792 0.836510 0.450160 O\n0.653792 0.663490 0.950160 O\n0.698003 0.536709 0.623390 O\n0.698003 0.963291 0.123390 O\n0.801997 0.463291 0.123390 O\n0.801997 0.036709 0.623390 O\n0.846208 0.336510 0.450160 O\n0.846208 0.163490 0.950160 O\n0.856990 0.881340 0.796713 O\n0.856990 0.618660 0.296713 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.9104330845098256,
"density_atomic": 0.11548099004990318,
"volume": 346.3773559848653,
"volume_molar": 5.214832984543718,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -313.82992082,
"energy_per_atom": -7.845748020499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.34192082,
"band_gap": 5.4415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.317000Z",
"spacegroup": 61
},
{
"id": "mp-1247839",
"created_at": "2022-09-04T14:40:35.369923Z",
"structure_string": "Al32 O48\n1.0\n6.189660 0.047707 -0.182209\n-3.163990 6.728021 -0.379700\n-0.371924 -1.537091 21.229418\nAl O\n32 48\ndirect\n0.424698 0.902330 0.180460 Al\n0.244806 0.380769 0.567085 Al\n0.191811 0.472468 0.943084 Al\n0.531413 0.523189 0.774361 Al\n0.848389 0.244217 0.206615 Al\n0.930400 0.521365 0.600649 Al\n0.412566 0.891540 0.415924 Al\n0.626231 0.665713 0.109265 Al\n0.616019 0.875988 0.909808 Al\n0.232606 0.088386 0.297383 Al\n0.230317 0.904348 0.583987 Al\n0.221367 0.063207 0.952231 Al\n0.590628 0.752118 0.623426 Al\n0.386993 0.086260 0.831372 Al\n0.378377 0.355344 0.194648 Al\n0.334097 0.161841 0.482991 Al\n0.723897 0.600034 0.504467 Al\n0.965013 0.732248 0.865260 Al\n0.904767 0.672516 0.231754 Al\n0.109609 0.107086 0.094680 Al\n0.730087 0.527212 0.983271 Al\n0.956013 0.883550 0.408268 Al\n0.950536 0.694712 0.716841 Al\n0.673361 0.392951 0.384076 Al\n0.643704 0.201152 0.696713 Al\n0.745491 0.054337 0.517940 Al\n0.012167 0.412163 0.797373 Al\n0.623660 0.180514 0.060446 Al\n0.730074 0.038565 0.322710 Al\n0.184741 0.414556 0.400010 Al\n0.797897 0.957364 0.781383 Al\n0.040617 0.520489 0.091155 Al\n0.033430 0.551196 0.002849 O\n0.977119 0.496999 0.178494 O\n0.884106 0.288979 0.360401 O\n0.810761 0.437107 0.674171 O\n0.180820 0.890256 0.225710 O\n0.027004 0.671861 0.535262 O\n0.294854 0.891762 0.897262 O\n0.351214 0.702624 0.113286 O\n0.232531 0.649960 0.390045 O\n0.262764 0.536418 0.762791 O\n0.955864 0.255093 0.073431 O\n0.939554 0.921478 0.323126 O\n0.037517 0.808526 0.649686 O\n0.133041 0.254699 0.242394 O\n0.231939 0.136197 0.564803 O\n0.198585 0.245307 0.906957 O\n0.679178 0.001565 0.237765 O\n0.914393 0.876301 0.939024 O\n0.718214 0.834726 0.548116 O\n0.505689 0.622761 0.969697 O\n0.602294 0.509189 0.579893 O\n0.358941 0.312022 0.355637 O\n0.614241 0.611617 0.189444 O\n0.248435 0.375689 0.479775 O\n0.638152 0.685140 0.849521 O\n0.572056 0.248824 0.944203 O\n0.470386 0.246987 0.765941 O\n0.616193 0.321561 0.248866 O\n0.758749 0.642626 0.421062 O\n0.629978 0.324627 0.464243 O\n0.863641 0.567775 0.784856 O\n0.303684 0.090269 0.035148 O\n0.599812 0.108732 0.138943 O\n0.687706 0.462623 0.066399 O\n0.891403 0.861183 0.097816 O\n0.438270 0.999402 0.340750 O\n0.677174 0.745450 0.717955 O\n0.429794 0.967227 0.503315 O\n0.642819 0.025950 0.840088 O\n0.518624 0.985274 0.639257 O\n0.684248 0.123239 0.972566 O\n0.743504 0.985715 0.430234 O\n0.868417 0.176925 0.747270 O\n0.915206 0.282716 0.564817 O\n0.016175 0.504001 0.880247 O\n0.757086 0.515252 0.292710 O\n0.273488 0.590960 0.619548 O\n0.073598 0.931681 0.799587 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.070219228256903,
"density_atomic": 0.09066820694460243,
"volume": 882.3379517020711,
"volume_molar": 6.641954178799943,
"formula_full": "Al32 O48",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -588.1778199400001,
"energy_per_atom": -7.352222749250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.85781994,
"band_gap": 1.3845999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.781000Z",
"spacegroup": 1
},
{
"id": "mp-1244887",
"created_at": "2022-09-04T14:47:57.730650Z",
"structure_string": "Al40 O60\n1.0\n10.334703 0.201018 -0.423289\n0.177606 10.362188 -0.130022\n-0.406681 -0.140815 10.086168\nAl O\n40 60\ndirect\n0.774699 0.421653 0.585873 Al\n0.737930 0.927735 0.379846 Al\n0.547530 0.367937 0.734563 Al\n0.185927 0.679162 0.418849 Al\n0.810091 0.346317 0.270749 Al\n0.272828 0.006386 0.530845 Al\n0.135866 0.802767 0.783126 Al\n0.083889 0.197175 0.436414 Al\n0.589779 0.197845 0.096569 Al\n0.783799 0.409385 0.925732 Al\n0.466458 0.587846 0.630062 Al\n0.074756 0.506358 0.902234 Al\n0.644351 0.175350 0.394337 Al\n0.943405 0.716053 0.557802 Al\n0.240687 0.044917 0.805349 Al\n0.675653 0.790681 0.679947 Al\n0.298925 0.211402 0.043812 Al\n0.710547 0.913432 0.935785 Al\n0.303104 0.277406 0.350101 Al\n0.490189 0.953175 0.167735 Al\n0.552470 0.083535 0.800021 Al\n0.360752 0.712751 0.990674 Al\n0.902122 0.692278 0.931434 Al\n0.034780 0.920203 0.359389 Al\n0.238626 0.850236 0.214186 Al\n0.507697 0.415020 0.296911 Al\n0.030282 0.299173 0.136105 Al\n0.463787 0.462358 0.995781 Al\n0.013688 0.062777 0.911568 Al\n0.897501 0.000410 0.605012 Al\n0.939828 0.633381 0.252522 Al\n0.711666 0.623719 0.410148 Al\n0.455650 0.788940 0.449920 Al\n0.277934 0.320489 0.755803 Al\n0.396547 0.850574 0.728248 Al\n0.591215 0.713538 0.184263 Al\n0.216769 0.520821 0.176509 Al\n0.971956 0.286061 0.716887 Al\n0.931626 0.005946 0.134442 Al\n0.054604 0.455097 0.463141 Al\n0.089487 0.942236 0.195200 O\n0.211172 0.252902 0.183905 O\n0.643319 0.108822 0.957770 O\n0.029158 0.043746 0.492698 O\n0.528229 0.361540 0.128286 O\n0.954190 0.348609 0.553892 O\n0.302725 0.743195 0.825271 O\n0.214357 0.866369 0.404450 O\n0.609546 0.421549 0.897348 O\n0.997885 0.840122 0.669202 O\n0.247820 0.163658 0.674401 O\n0.184250 0.338230 0.469156 O\n0.977794 0.273400 0.303630 O\n0.437894 0.114389 0.112075 O\n0.517565 0.633396 0.038066 O\n0.654129 0.950044 0.759754 O\n0.461175 0.809330 0.277972 O\n0.844568 0.368190 0.091611 O\n0.909618 0.701007 0.102576 O\n0.229991 0.914530 0.670693 O\n0.243580 0.118470 0.400484 O\n0.897329 0.522732 0.890845 O\n0.298649 0.553884 0.019879 O\n0.956108 0.115295 0.743938 O\n0.823254 0.591326 0.564058 O\n0.178463 0.160452 0.922601 O\n0.065765 0.676848 0.873596 O\n0.095797 0.438668 0.062265 O\n0.352824 0.661402 0.503202 O\n0.110231 0.381697 0.781567 O\n0.590131 0.012879 0.318665 O\n0.386250 0.450497 0.709519 O\n0.726063 0.759564 0.303028 O\n0.083769 0.526953 0.305735 O\n0.871597 0.969395 0.284564 O\n0.879283 0.950263 0.972829 O\n0.976965 0.150632 0.059034 O\n0.716945 0.345650 0.427616 O\n0.336561 0.444796 0.289973 O\n0.993173 0.754250 0.386094 O\n0.709938 0.205169 0.230399 O\n0.762730 0.080746 0.499943 O\n0.218190 0.686440 0.237254 O\n0.601915 0.713097 0.519422 O\n0.606123 0.474743 0.621101 O\n0.530427 0.209272 0.695504 O\n0.809288 0.339902 0.751352 O\n0.613207 0.867678 0.073982 O\n0.582019 0.565837 0.297883 O\n0.797375 0.851103 0.546172 O\n0.520118 0.724264 0.734656 O\n0.765462 0.757777 0.841635 O\n0.092651 0.605469 0.552052 O\n0.365964 0.317932 0.924040 O\n0.482049 0.264165 0.380080 O\n0.839458 0.520620 0.321673 O\n0.412031 0.997056 0.832721 O\n0.129245 0.939717 0.887446 O\n0.335711 0.866890 0.078491 O\n0.432528 0.923142 0.559580 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.141732790876333,
"density_atomic": 0.0927801103667582,
"volume": 1077.8172132443224,
"volume_molar": 6.490766971708245,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -767.51877893,
"energy_per_atom": -7.675187789300001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -726.29877893,
"band_gap": 4.003399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0068108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.999000Z",
"spacegroup": 1
},
{
"id": "mp-1245265",
"created_at": "2022-09-04T14:39:26.469855Z",
"structure_string": "Al40 O60\n1.0\n10.228564 -0.166195 -0.194543\n-0.173723 10.336687 -0.372295\n-0.195591 -0.378990 10.678776\nAl O\n40 60\ndirect\n0.666734 0.628269 0.640163 Al\n0.920036 0.608554 0.504139 Al\n0.457123 0.844769 0.682060 Al\n0.769584 0.635365 0.071594 Al\n0.881907 0.522184 0.249466 Al\n0.219459 0.721559 0.543815 Al\n0.143531 0.474786 0.665971 Al\n0.966875 0.231901 0.514032 Al\n0.408327 0.363605 0.244999 Al\n0.749151 0.189810 0.818236 Al\n0.500217 0.713642 0.418138 Al\n0.272323 0.742020 0.834503 Al\n0.689125 0.255881 0.359622 Al\n0.994792 0.904377 0.572183 Al\n0.720913 0.938699 0.002954 Al\n0.953229 0.679023 0.802170 Al\n0.383176 0.123408 0.140293 Al\n0.062471 0.142322 0.724326 Al\n0.584435 0.720918 0.883450 Al\n0.581390 0.118523 0.572904 Al\n0.607850 0.410455 0.818679 Al\n0.060188 0.335995 0.084341 Al\n0.930644 0.373657 0.813073 Al\n0.960893 0.823645 0.296277 Al\n0.241916 0.801058 0.294987 Al\n0.442900 0.409944 0.504835 Al\n0.966285 0.079533 0.955595 Al\n0.760664 0.318820 0.064774 Al\n0.753683 0.902173 0.728198 Al\n0.290245 0.007536 0.547488 Al\n0.878149 0.075914 0.193175 Al\n0.436625 0.641762 0.113453 Al\n0.606526 0.958385 0.292547 Al\n0.375777 0.349223 0.979501 Al\n0.276579 0.061243 0.850773 Al\n0.412096 0.901047 0.038070 Al\n0.221114 0.149458 0.370176 Al\n0.351519 0.249539 0.678445 Al\n0.022623 0.790931 0.032394 Al\n0.139278 0.435158 0.376368 Al\n0.244479 0.970728 0.371848 O\n0.287101 0.215219 0.241967 O\n0.765293 0.351282 0.749327 O\n0.942452 0.776491 0.456802 O\n0.525014 0.285350 0.631733 O\n0.929983 0.193095 0.821930 O\n0.091706 0.260202 0.403828 O\n0.228242 0.113178 0.681304 O\n0.655226 0.288811 0.930984 O\n0.064524 0.509409 0.514266 O\n0.468553 0.262167 0.104095 O\n0.919863 0.865329 0.711742 O\n0.982085 0.074857 0.578205 O\n0.753124 0.480426 0.134179 O\n0.104414 0.759973 0.889759 O\n0.699680 0.066095 0.694752 O\n0.769816 0.229940 0.208023 O\n0.916921 0.372829 0.989989 O\n0.653197 0.577921 0.794765 O\n0.164552 0.881962 0.578997 O\n0.616769 0.098356 0.406541 O\n0.781475 0.082983 0.944549 O\n0.342102 0.741348 0.012863 O\n0.739758 0.820501 0.869721 O\n0.546072 0.570210 0.516217 O\n0.306752 0.028784 0.014844 O\n0.844870 0.628905 0.649516 O\n0.023214 0.517140 0.787628 O\n0.103528 0.803850 0.185423 O\n0.102770 0.053308 0.861683 O\n0.723448 0.972462 0.170890 O\n0.314842 0.437764 0.380012 O\n0.539598 0.344741 0.364202 O\n0.822242 0.520603 0.394734 O\n0.810243 0.266406 0.476181 O\n0.998716 0.170887 0.106595 O\n0.928248 0.933796 0.041229 O\n0.173367 0.681657 0.386296 O\n0.397357 0.484112 0.135138 O\n0.459762 0.980772 0.193340 O\n0.398394 0.722777 0.266365 O\n0.369022 0.214180 0.846121 O\n0.202384 0.342823 0.004994 O\n0.460309 0.453807 0.886374 O\n0.386202 0.771421 0.530948 O\n0.442324 0.710072 0.783572 O\n0.203593 0.648302 0.687600 O\n0.869960 0.693166 0.208616 O\n0.602470 0.675757 0.048339 O\n0.620350 0.819479 0.372745 O\n0.325641 0.904369 0.791234 O\n0.457995 0.001749 0.610924 O\n0.047456 0.308556 0.664590 O\n0.629670 0.800385 0.646513 O\n0.303368 0.405891 0.631012 O\n0.038722 0.443935 0.230423 O\n0.552231 0.903110 0.956259 O\n0.896230 0.667909 0.966725 O\n0.333963 0.174956 0.498639 O\n0.946301 0.991924 0.314682 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0049154224875028,
"density_atomic": 0.08873968701310173,
"volume": 1126.8915111818658,
"volume_molar": 6.7862993015863085,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.21942962,
"energy_per_atom": -7.6621942962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.99942962,
"band_gap": 3.3393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.940000Z",
"spacegroup": 1
},
{
"id": "mp-1245063",
"created_at": "2022-09-04T14:46:18.381618Z",
"structure_string": "Al40 O60\n1.0\n10.618126 -0.218338 -0.161457\n-0.210856 10.121814 -0.283360\n-0.137323 -0.285688 10.035193\nAl O\n40 60\ndirect\n0.797975 0.368947 0.629209 Al\n0.635431 0.560837 0.649487 Al\n0.001631 0.756095 0.722220 Al\n0.722196 0.453932 0.942441 Al\n0.801111 0.662343 0.457274 Al\n0.108521 0.448756 0.751371 Al\n0.329957 0.335278 0.356474 Al\n0.930766 0.334388 0.992303 Al\n0.458914 0.549023 0.080638 Al\n0.741170 0.847201 0.713274 Al\n0.346892 0.649680 0.323005 Al\n0.445281 0.096377 0.783668 Al\n0.566589 0.182764 0.260101 Al\n0.697213 0.088376 0.523020 Al\n0.458117 0.716926 0.800865 Al\n0.211931 0.750507 0.097950 Al\n0.227948 0.128017 0.598979 Al\n0.142332 0.145296 0.897588 Al\n0.227862 0.891926 0.860037 Al\n0.583651 0.818014 0.452246 Al\n0.510161 0.273336 0.548650 Al\n0.056204 0.720212 0.316193 Al\n0.981755 0.480178 0.503191 Al\n0.044401 0.009759 0.427451 Al\n0.324669 0.987391 0.316372 Al\n0.975692 0.190876 0.703526 Al\n0.830308 0.928865 0.268712 Al\n0.667282 0.410633 0.342562 Al\n0.706687 0.139857 0.821525 Al\n0.306002 0.529308 0.593618 Al\n0.879986 0.223359 0.297566 Al\n0.523359 0.936838 0.013054 Al\n0.652395 0.680886 0.190244 Al\n0.419199 0.422522 0.812075 Al\n0.126010 0.219809 0.209592 Al\n0.917435 0.942491 0.949561 Al\n0.373468 0.206219 0.028351 Al\n0.215390 0.431136 0.092495 Al\n0.008062 0.628860 0.953796 Al\n0.281412 0.843650 0.558535 Al\n0.293534 0.158481 0.274371 O\n0.272885 0.465689 0.757373 O\n0.867804 0.787289 0.613056 O\n0.623525 0.721102 0.759898 O\n0.961664 0.363428 0.691613 O\n0.799292 0.180853 0.656402 O\n0.898602 0.336585 0.438176 O\n0.042920 0.080310 0.587463 O\n0.499683 0.337307 0.318625 O\n0.190014 0.381609 0.261602 O\n0.439672 0.264153 0.869153 O\n0.212854 0.986567 0.451202 O\n0.557175 0.118645 0.421611 O\n0.030005 0.597386 0.771589 O\n0.153074 0.838866 0.686237 O\n0.657876 0.361369 0.514452 O\n0.423371 0.858651 0.416965 O\n0.197634 0.232728 0.047903 O\n0.699405 0.451479 0.767112 O\n0.137947 0.483876 0.563853 O\n0.489797 0.098525 0.117593 O\n0.082892 0.981085 0.915084 O\n0.292479 0.887462 0.173348 O\n0.801601 0.986636 0.821431 O\n0.569787 0.170466 0.677517 O\n0.716693 0.808348 0.329361 O\n0.628338 0.664188 0.509705 O\n0.823157 0.537141 0.578652 O\n0.211253 0.729333 0.394449 O\n0.306344 0.068018 0.905433 O\n0.610814 0.817200 0.085579 O\n0.628996 0.532886 0.064545 O\n0.716608 0.266014 0.247074 O\n0.921065 0.774940 0.885731 O\n0.961815 0.620040 0.407483 O\n0.966185 0.281409 0.153356 O\n0.973754 0.869265 0.344803 O\n0.352392 0.510821 0.423811 O\n0.099238 0.451657 0.961659 O\n0.734267 0.563060 0.302904 O\n0.402693 0.850070 0.897511 O\n0.878047 0.505850 0.988235 O\n0.448484 0.578092 0.904181 O\n0.862071 0.969521 0.109276 O\n0.341918 0.010607 0.658416 O\n0.286330 0.601221 0.142600 O\n0.494560 0.643279 0.241660 O\n0.806498 0.069621 0.382254 O\n0.381833 0.387387 0.078870 O\n0.977704 0.196089 0.884605 O\n0.175991 0.742034 0.931284 O\n0.364555 0.704678 0.642628 O\n0.755591 0.278022 0.938934 O\n0.659404 0.928018 0.579034 O\n0.166315 0.222726 0.742186 O\n0.055194 0.694893 0.140770 O\n0.575296 0.036921 0.879937 O\n0.480057 0.457836 0.649063 O\n0.336389 0.255428 0.524284 O\n0.032351 0.130581 0.315008 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1442185333604087,
"density_atomic": 0.09285351809343874,
"volume": 1076.9651172438048,
"volume_molar": 6.485635529652096,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.96037807,
"energy_per_atom": -7.689603780700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.74037807,
"band_gap": 3.859700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.636000Z",
"spacegroup": 1
},
{
"id": "mp-1244954",
"created_at": "2022-09-04T14:43:06.089827Z",
"structure_string": "Al40 O60\n1.0\n10.420585 -0.013542 0.218475\n-0.012618 10.236260 0.285777\n0.218064 0.286767 10.517260\nAl O\n40 60\ndirect\n0.940548 0.118540 0.595352 Al\n0.739646 0.692826 0.424307 Al\n0.385837 0.288454 0.468334 Al\n0.136461 0.459480 0.820860 Al\n0.590983 0.646581 0.743462 Al\n0.069358 0.341474 0.057185 Al\n0.418856 0.976631 0.827894 Al\n0.153984 0.756587 0.264523 Al\n0.036004 0.856066 0.739097 Al\n0.037355 0.956000 0.140432 Al\n0.869443 0.330565 0.780974 Al\n0.180026 0.471781 0.338927 Al\n0.059012 0.650825 0.066823 Al\n0.358052 0.576601 0.723904 Al\n0.990764 0.186372 0.313165 Al\n0.591292 0.366738 0.675699 Al\n0.218700 0.739686 0.555372 Al\n0.747486 0.085629 0.134779 Al\n0.676106 0.456608 0.956625 Al\n0.379370 0.385497 0.995100 Al\n0.419226 0.663821 0.333272 Al\n0.975331 0.890067 0.452755 Al\n0.253267 0.194053 0.225959 Al\n0.503568 0.823403 0.542770 Al\n0.762242 0.666858 0.126859 Al\n0.994140 0.596428 0.607206 Al\n0.764485 0.904411 0.650990 Al\n0.259965 0.038809 0.638460 Al\n0.855224 0.025720 0.897264 Al\n0.522413 0.091450 0.592688 Al\n0.720156 0.012418 0.414859 Al\n0.505162 0.169991 0.189026 Al\n0.110747 0.129168 0.822226 Al\n0.451207 0.921372 0.137550 Al\n0.582005 0.188250 0.907925 Al\n0.828053 0.412312 0.500530 Al\n0.108832 0.332184 0.552149 Al\n0.493851 0.696903 0.004090 Al\n0.814808 0.722302 0.881124 Al\n0.773374 0.366529 0.211060 Al\n0.090716 0.275115 0.902255 O\n0.714281 0.103489 0.963304 O\n0.238752 0.332776 0.102955 O\n0.833139 0.586454 0.532352 O\n0.661492 0.739562 0.013994 O\n0.951991 0.702947 0.758700 O\n0.730470 0.500780 0.111221 O\n0.148530 0.289902 0.345733 O\n0.273966 0.762909 0.378988 O\n0.732485 0.067847 0.579074 O\n0.272791 0.366195 0.566537 O\n0.431316 0.935437 0.663669 O\n0.717005 0.590392 0.833934 O\n0.113943 0.156559 0.646825 O\n0.008439 0.062090 0.441572 O\n0.030886 0.972331 0.862458 O\n0.461274 0.227748 0.025472 O\n0.183598 0.603710 0.700283 O\n0.029769 0.868223 0.293090 O\n0.589625 0.350166 0.845818 O\n0.356619 0.120460 0.524719 O\n0.009157 0.425419 0.707970 O\n0.379205 0.704635 0.587938 O\n0.944275 0.317399 0.185195 O\n0.073334 0.494942 0.476346 O\n0.444805 0.891590 0.972399 O\n0.134953 0.810368 0.092344 O\n0.935258 0.938037 0.628897 O\n0.352348 0.050474 0.189200 O\n0.098220 0.112318 0.185109 O\n0.759462 0.364903 0.655155 O\n0.891715 0.001661 0.068627 O\n0.535487 0.270580 0.555464 O\n0.114468 0.592932 0.223189 O\n0.518262 0.519954 0.663720 O\n0.943186 0.278925 0.506429 O\n0.904372 0.700061 0.022895 O\n0.083608 0.510007 0.978385 O\n0.495916 0.511245 0.020704 O\n0.183493 0.882803 0.647869 O\n0.799349 0.858371 0.461467 O\n0.563248 0.710248 0.414567 O\n0.783105 0.889027 0.822096 O\n0.666470 0.243635 0.166016 O\n0.307435 0.442384 0.845673 O\n0.532670 0.104973 0.776595 O\n0.405985 0.252501 0.301137 O\n0.556763 0.977328 0.456319 O\n0.818373 0.094983 0.295136 O\n0.745560 0.403980 0.366548 O\n0.344949 0.510550 0.342130 O\n0.803351 0.699129 0.273879 O\n0.437726 0.744262 0.172815 O\n0.896624 0.157420 0.767555 O\n0.271364 0.064554 0.809633 O\n0.640859 0.782139 0.643313 O\n0.051467 0.742322 0.515071 O\n0.823815 0.367817 0.931856 O\n0.592717 0.007791 0.183566 O\n0.448514 0.683322 0.834711 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0220341349480297,
"density_atomic": 0.08924522842516482,
"volume": 1120.508085021637,
"volume_molar": 6.747857410718346,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -769.9384475400001,
"energy_per_atom": -7.6993844754000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.71844754,
"band_gap": 3.5223999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0097661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.758000Z",
"spacegroup": 1
},
{
"id": "mp-759943",
"created_at": "2022-09-04T14:48:04.524766Z",
"structure_string": "Al32 O48\n1.0\n5.658037 0.000000 0.000000\n0.000000 5.656882 0.000000\n0.000000 5.310322 23.677879\nAl O\n32 48\ndirect\n0.246962 0.308490 0.208956 Al\n0.264564 0.037138 0.958768 Al\n0.234227 0.177423 0.079150 Al\n0.233954 0.670162 0.080062 Al\n0.246962 0.691510 0.291044 Al\n0.234227 0.822577 0.420850 Al\n0.233954 0.329838 0.419938 Al\n0.250057 0.376951 0.623373 Al\n0.264564 0.962862 0.541232 Al\n0.253959 0.500000 0.750000 Al\n0.250057 0.623049 0.876627 Al\n0.007914 0.850501 0.669544 Al\n0.007914 0.149499 0.830456 Al\n0.992086 0.850501 0.169544 Al\n0.992086 0.149499 0.330456 Al\n0.735436 0.962862 0.041232 Al\n0.749943 0.623049 0.376627 Al\n0.753038 0.308490 0.708956 Al\n0.766046 0.329838 0.919938 Al\n0.766046 0.670162 0.580062 Al\n0.735436 0.037138 0.458768 Al\n0.753038 0.691510 0.791044 Al\n0.746041 0.500000 0.250000 Al\n0.749943 0.376951 0.123373 Al\n0.765773 0.822577 0.920850 Al\n0.765773 0.177423 0.579150 Al\n0.500302 0.152008 0.329684 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500302 0.847992 0.170316 Al\n0.499698 0.152008 0.829684 Al\n0.499698 0.847992 0.670316 Al\n0.270288 0.250720 0.002119 O\n0.269220 0.742841 0.002441 O\n0.247755 0.076765 0.165564 O\n0.247854 0.615640 0.162503 O\n0.270288 0.749280 0.497881 O\n0.269220 0.257159 0.497559 O\n0.254000 0.604713 0.666681 O\n0.254129 0.070614 0.660462 O\n0.254000 0.395287 0.833319 O\n0.254129 0.929386 0.839538 O\n0.247755 0.923235 0.334436 O\n0.247854 0.384360 0.337497 O\n0.022771 0.414361 0.088723 O\n0.991752 0.083229 0.914494 O\n0.006666 0.734369 0.746285 O\n0.006666 0.265631 0.753715 O\n0.008248 0.083229 0.414494 O\n0.022771 0.585639 0.411277 O\n0.008248 0.916771 0.085506 O\n0.993334 0.265631 0.253715 O\n0.977229 0.585639 0.911277 O\n0.991752 0.916771 0.585506 O\n0.977229 0.414361 0.588723 O\n0.993334 0.734369 0.246285 O\n0.730780 0.257159 0.997559 O\n0.745871 0.929386 0.339538 O\n0.752146 0.615640 0.662503 O\n0.752146 0.384360 0.837497 O\n0.730780 0.742841 0.502441 O\n0.746000 0.395287 0.333319 O\n0.752245 0.076765 0.665564 O\n0.745871 0.070614 0.160462 O\n0.729712 0.749280 0.997881 O\n0.752245 0.923235 0.834436 O\n0.729712 0.250720 0.502119 O\n0.746000 0.604713 0.166681 O\n0.500811 0.732612 0.247770 O\n0.519747 0.423483 0.580508 O\n0.526724 0.918241 0.586058 O\n0.519747 0.576517 0.919492 O\n0.500811 0.267388 0.252230 O\n0.473276 0.918241 0.086058 O\n0.480253 0.576517 0.419492 O\n0.473276 0.081759 0.413942 O\n0.499189 0.267388 0.752230 O\n0.499189 0.732612 0.747770 O\n0.526724 0.081759 0.913942 O\n0.480253 0.423483 0.080508 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5745275396402074,
"density_atomic": 0.10556119240946917,
"volume": 757.854266079925,
"volume_molar": 5.704881332374752,
"formula_full": "Al32 O48",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -628.67381009,
"energy_per_atom": -7.858422626125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.69781009,
"band_gap": 4.069800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.010000Z",
"spacegroup": 13
}
]
}