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=-elements&page=12090",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=12088",
"results": [
{
"id": "mp-754624",
"created_at": "2022-09-04T14:43:40.772990Z",
"structure_string": "Al4 O6\n1.0\n4.731079 -2.424400 0.000000\n4.731079 2.424400 0.000000\n3.488715 0.000000 4.011195\nAl O\n4 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.693266 0.693266 0.693266 Al\n0.306734 0.306734 0.306734 Al\n0.720600 0.107473 0.396357 O\n0.603643 0.279400 0.892527 O\n0.892527 0.603643 0.279400 O\n0.107473 0.396357 0.720600 O\n0.396357 0.720600 0.107473 O\n0.279400 0.892527 0.603643 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.6799855538537334,
"density_atomic": 0.10867552671129276,
"volume": 92.01703734609896,
"volume_molar": 5.541395512163848,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.28062417,
"energy_per_atom": -7.828062417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.15862417,
"band_gap": 5.6671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.724000Z",
"spacegroup": 148
},
{
"id": "mp-1247896",
"created_at": "2022-09-04T14:44:13.189760Z",
"structure_string": "Al16 O24\n1.0\n5.831955 -0.162029 -0.422559\n-2.976366 5.363808 -0.246080\n-9.659054 -6.513843 15.559389\nAl O\n16 24\ndirect\n0.002520 0.058381 0.925142 Al\n0.317747 0.445041 0.738166 Al\n0.145136 0.080620 0.583080 Al\n0.393909 0.998968 0.875212 Al\n0.766878 0.894064 0.701790 Al\n0.414046 0.999227 0.740001 Al\n0.589877 0.511370 0.547904 Al\n0.997858 0.963423 0.180366 Al\n0.673320 0.537004 0.377105 Al\n0.501591 0.978962 0.530038 Al\n0.112782 0.016339 0.338314 Al\n0.770910 0.062489 0.385906 Al\n0.452550 0.375662 0.152999 Al\n0.335575 0.813070 0.157394 Al\n0.568496 0.606735 0.950502 Al\n0.622788 0.105799 0.057440 Al\n0.077126 0.833749 0.750402 O\n0.993226 0.258286 0.744617 O\n0.444495 0.839386 0.949355 O\n0.548876 0.790404 0.744168 O\n0.103655 0.782235 0.405663 O\n0.320704 0.214846 0.911515 O\n0.219152 0.291561 0.426914 O\n0.498593 0.728004 0.577332 O\n0.497152 0.300833 0.726595 O\n0.694695 0.685739 0.885206 O\n0.761794 0.845191 0.444765 O\n0.877544 0.721724 0.072939 O\n0.765418 0.181570 0.884059 O\n0.491318 0.235236 0.580265 O\n0.084322 0.383651 0.108424 O\n0.613375 0.854874 0.275793 O\n0.630558 0.239409 0.403598 O\n0.042455 0.775989 0.602652 O\n0.562585 0.890320 0.111823 O\n0.966248 0.230968 0.592673 O\n0.440285 0.167421 0.210831 O\n0.357244 0.194605 0.050135 O\n0.896606 0.719795 0.226356 O\n0.196588 0.262050 0.280897 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0825867480453994,
"density_atomic": 0.09103343846724242,
"volume": 439.3989799077363,
"volume_molar": 6.615306267012,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -307.95425655,
"energy_per_atom": -7.698856413750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.46625655,
"band_gap": 3.1918999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.628000Z",
"spacegroup": 1
},
{
"id": "mp-1245196",
"created_at": "2022-09-04T14:44:11.612329Z",
"structure_string": "Al40 O60\n1.0\n10.625872 0.290030 0.144216\n0.304159 10.539015 -0.277020\n0.151033 -0.279788 10.167740\nAl O\n40 60\ndirect\n0.822510 0.540381 0.643275 Al\n0.686275 0.834171 0.302496 Al\n0.432818 0.717156 0.785647 Al\n0.919404 0.792372 0.039854 Al\n0.848079 0.511879 0.103087 Al\n0.328370 0.003943 0.664434 Al\n0.176728 0.672364 0.542488 Al\n0.053023 0.395269 0.541285 Al\n0.363792 0.292592 0.242537 Al\n0.794805 0.316187 0.853065 Al\n0.545746 0.652197 0.511009 Al\n0.266247 0.455413 0.700379 Al\n0.700085 0.270753 0.608276 Al\n0.707220 0.778960 0.679792 Al\n0.552665 0.996425 0.104578 Al\n0.006956 0.888942 0.592821 Al\n0.308274 0.031614 0.159967 Al\n0.835393 0.027364 0.808528 Al\n0.521374 0.456837 0.815894 Al\n0.515042 0.082231 0.417410 Al\n0.583131 0.080355 0.734370 Al\n0.178142 0.623443 0.961556 Al\n0.021071 0.449246 0.835296 Al\n0.118005 0.805429 0.308865 Al\n0.348526 0.680290 0.136670 Al\n0.459582 0.360013 0.519196 Al\n0.036501 0.207286 0.999867 Al\n0.549705 0.290633 0.019381 Al\n0.944498 0.727225 0.775662 Al\n0.110024 0.089524 0.444069 Al\n0.807124 0.113894 0.366522 Al\n0.566777 0.494461 0.250021 Al\n0.388065 0.833824 0.405844 Al\n0.324290 0.205502 0.911969 Al\n0.283534 0.896504 0.939986 Al\n0.633398 0.690790 0.036352 Al\n0.130796 0.448211 0.183291 Al\n0.069041 0.160021 0.727567 Al\n0.044556 0.020664 0.191145 Al\n0.922182 0.612327 0.367940 Al\n0.955870 0.043923 0.356447 O\n0.104647 0.347707 0.046544 O\n0.715797 0.177298 0.769133 O\n0.957858 0.037239 0.677056 O\n0.450923 0.241309 0.383836 O\n0.804355 0.380564 0.693742 O\n0.175856 0.509816 0.569625 O\n0.406307 0.976908 0.505011 O\n0.605482 0.131828 0.032903 O\n0.079669 0.673130 0.395834 O\n0.336999 0.187343 0.094505 O\n0.061278 0.327874 0.709462 O\n0.064674 0.248575 0.462483 O\n0.721320 0.474589 0.198385 O\n0.305768 0.727880 0.967258 O\n0.868828 0.810151 0.621364 O\n0.454295 0.016819 0.257189 O\n0.891517 0.426694 0.948468 O\n0.778294 0.675305 0.790768 O\n0.095783 0.769224 0.676857 O\n0.187310 0.059280 0.284197 O\n0.921251 0.184799 0.870838 O\n0.508283 0.630505 0.154690 O\n0.894699 0.894226 0.904675 O\n0.705874 0.626629 0.553896 O\n0.415941 0.942621 0.026326 O\n0.972170 0.560736 0.723920 O\n0.181970 0.491696 0.852990 O\n0.290002 0.800354 0.259877 O\n0.168581 0.158143 0.874730 O\n0.642884 0.849879 0.125598 O\n0.337666 0.321692 0.624761 O\n0.491150 0.369398 0.168295 O\n0.975252 0.525445 0.213378 O\n0.758488 0.252659 0.446396 O\n0.953387 0.133900 0.119148 O\n0.178167 0.978076 0.053147 O\n0.333750 0.714872 0.506066 O\n0.508190 0.502018 0.420834 O\n0.113992 0.905595 0.457018 O\n0.550249 0.772826 0.384312 O\n0.417805 0.094945 0.786830 O\n0.217585 0.581205 0.122781 O\n0.571119 0.387769 0.649699 O\n0.536088 0.762641 0.659371 O\n0.646850 0.386672 0.923669 O\n0.391762 0.558435 0.739055 O\n0.802362 0.671272 0.057613 O\n0.545087 0.639383 0.896953 O\n0.818854 0.739551 0.330127 O\n0.323593 0.867361 0.771301 O\n0.582710 0.135239 0.572594 O\n0.922567 0.497440 0.488635 O\n0.423806 0.336387 0.904396 O\n0.186499 0.079666 0.615488 O\n0.015140 0.847679 0.177483 O\n0.685400 0.944819 0.758556 O\n0.029364 0.692993 0.939836 O\n0.235202 0.388703 0.293346 O\n0.681666 0.007314 0.345384 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9790587930424755,
"density_atomic": 0.08797610172647624,
"volume": 1136.6723239330026,
"volume_molar": 6.845200732720859,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.1534608100001,
"energy_per_atom": -7.661534608100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.93346081,
"band_gap": 3.2057,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.466000Z",
"spacegroup": 1
},
{
"id": "mp-1182877",
"created_at": "2022-09-04T14:44:10.124554Z",
"structure_string": "Al2 O6\n1.0\n4.992190 0.000000 0.000000\n-0.406769 5.515513 0.000000\n-2.415344 -2.518409 4.292723\nAl O\n2 6\ndirect\n0.387875 0.694190 0.388034 Al\n0.612125 0.305810 0.611966 Al\n0.486546 0.621799 0.702969 O\n0.513454 0.378201 0.297031 O\n0.290004 0.024438 0.497779 O\n0.709996 0.975562 0.502221 O\n0.929699 0.451600 0.063885 O\n0.070301 0.548400 0.936115 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.106750624272028,
"density_atomic": 0.0676830783721534,
"volume": 118.19793355160706,
"volume_molar": 8.897557417361305,
"formula_full": "Al2 O6",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -47.2830157,
"energy_per_atom": -5.9103769625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.3170157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0027517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.439000Z",
"spacegroup": 2
},
{
"id": "mp-776475",
"created_at": "2022-09-04T14:44:08.033699Z",
"structure_string": "Al16 O24\n1.0\n-4.488270 4.488270 4.488270\n4.488270 -4.488270 4.488270\n4.488270 4.488270 -4.488270\nAl O\n16 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.962242 0.250000 0.212242 Al\n0.787758 0.037758 0.750000 Al\n0.712242 0.462242 0.250000 Al\n0.750000 0.787758 0.037758 Al\n0.750000 0.287758 0.537758 Al\n0.462242 0.250000 0.712242 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.537758 0.750000 0.287758 Al\n0.250000 0.712242 0.462242 Al\n0.250000 0.212242 0.962242 Al\n0.287758 0.537758 0.750000 Al\n0.212242 0.962242 0.250000 Al\n0.037758 0.750000 0.787758 Al\n0.770866 0.046032 0.497436 O\n0.729134 0.226570 0.275166 O\n0.273430 0.002564 0.048596 O\n0.953968 0.502564 0.229134 O\n0.453968 0.224834 0.451404 O\n0.773430 0.724834 0.270866 O\n0.048596 0.273430 0.002564 O\n0.451404 0.453968 0.224834 O\n0.724834 0.270866 0.773430 O\n0.775166 0.548596 0.546032 O\n0.002564 0.048596 0.273430 O\n0.497436 0.770866 0.046032 O\n0.997436 0.951404 0.726570 O\n0.224834 0.451404 0.453968 O\n0.275166 0.729134 0.226570 O\n0.502564 0.229134 0.953968 O\n0.548596 0.546032 0.775166 O\n0.951404 0.726570 0.997436 O\n0.546032 0.775166 0.548596 O\n0.226570 0.275166 0.729134 O\n0.046032 0.497436 0.770866 O\n0.726570 0.997436 0.951404 O\n0.229134 0.953968 0.502564 O\n0.270866 0.773430 0.724834 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.745220877449811,
"density_atomic": 0.11060202426087175,
"volume": 361.6570335607411,
"volume_molar": 5.444873907367068,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.55173225,
"energy_per_atom": -7.86379330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.06373225,
"band_gap": 5.2156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.028000Z",
"spacegroup": 206
},
{
"id": "mp-1244930",
"created_at": "2022-09-04T14:46:28.885527Z",
"structure_string": "Al40 O60\n1.0\n9.976035 0.159788 0.054236\n0.158074 10.423726 -0.150789\n0.046884 -0.161851 10.442150\nAl O\n40 60\ndirect\n0.775287 0.414629 0.661740 Al\n0.679119 0.658788 0.620762 Al\n0.975757 0.654957 0.761734 Al\n0.700314 0.430718 0.001559 Al\n0.795888 0.786348 0.393453 Al\n0.109260 0.423295 0.675247 Al\n0.364081 0.420371 0.323834 Al\n0.908086 0.188048 0.005205 Al\n0.399861 0.622115 0.084987 Al\n0.687600 0.916238 0.782043 Al\n0.397120 0.715946 0.343391 Al\n0.431904 0.038730 0.783777 Al\n0.660821 0.223582 0.210602 Al\n0.963548 0.920641 0.613478 Al\n0.512327 0.678964 0.820980 Al\n0.302380 0.882766 0.974732 Al\n0.180191 0.106438 0.580603 Al\n0.204709 0.189231 0.986157 Al\n0.239787 0.838494 0.719070 Al\n0.547819 0.917399 0.506755 Al\n0.597810 0.233934 0.479456 Al\n0.121384 0.706457 0.177857 Al\n0.928214 0.534294 0.480895 Al\n0.093118 0.973266 0.328997 Al\n0.409070 0.984722 0.231022 Al\n0.957596 0.201309 0.751736 Al\n0.872136 0.955175 0.164503 Al\n0.748056 0.484973 0.311282 Al\n0.639988 0.255336 0.807866 Al\n0.372191 0.574037 0.587388 Al\n0.782577 0.051254 0.394794 Al\n0.609007 0.998194 0.057791 Al\n0.682898 0.713318 0.135847 Al\n0.332764 0.316414 0.757517 Al\n0.201121 0.195705 0.258961 Al\n0.977012 0.882837 0.907192 Al\n0.409623 0.335333 0.045926 Al\n0.048054 0.403326 0.210201 Al\n0.941352 0.542899 0.985367 Al\n0.122421 0.720703 0.490565 Al\n0.230964 0.009803 0.218321 O\n0.297335 0.467381 0.690189 O\n0.844147 0.592492 0.663612 O\n0.666021 0.748007 0.778918 O\n0.942945 0.343449 0.654408 O\n0.805401 0.182388 0.839986 O\n0.923585 0.442627 0.328716 O\n0.016507 0.078883 0.643763 O\n0.464012 0.305070 0.398308 O\n0.195036 0.370634 0.309151 O\n0.311815 0.054926 0.921136 O\n0.099916 0.896782 0.479543 O\n0.603995 0.065069 0.463791 O\n0.043954 0.509470 0.822860 O\n0.058457 0.772787 0.668598 O\n0.670674 0.281299 0.626453 O\n0.430277 0.883645 0.375742 O\n0.321986 0.217487 0.128886 O\n0.702227 0.423207 0.820084 O\n0.092044 0.535528 0.547410 O\n0.542024 0.094065 0.199449 O\n0.054290 0.197758 0.893167 O\n0.958186 0.006499 0.022209 O\n0.866998 0.915309 0.771564 O\n0.469640 0.207029 0.752051 O\n0.744850 0.911834 0.289159 O\n0.642767 0.764485 0.495673 O\n0.740198 0.496655 0.490985 O\n0.214610 0.699378 0.326534 O\n0.449007 0.906819 0.079472 O\n0.728592 0.861912 0.061908 O\n0.662853 0.396070 0.191525 O\n0.736959 0.223298 0.364673 O\n0.950153 0.713656 0.922173 O\n0.944185 0.697604 0.440346 O\n0.068227 0.240204 0.137294 O\n0.013717 0.839485 0.209800 O\n0.409554 0.560472 0.419446 O\n0.289946 0.330273 0.921137 O\n0.751715 0.653645 0.280600 O\n0.384695 0.804011 0.827602 O\n0.759590 0.589363 0.033029 O\n0.494698 0.582526 0.950862 O\n0.763174 0.127980 0.101930 O\n0.290948 0.997017 0.664236 O\n0.258735 0.731129 0.068704 O\n0.505864 0.691226 0.202129 O\n0.827007 0.930358 0.511796 O\n0.382009 0.469041 0.156673 O\n0.878959 0.374231 0.021077 O\n0.151091 0.873465 0.871978 O\n0.288027 0.726324 0.582948 O\n0.573427 0.303696 0.981460 O\n0.550833 0.949697 0.673062 O\n0.194220 0.259272 0.667558 O\n0.055006 0.552834 0.123486 O\n0.592160 0.021859 0.890201 O\n0.524199 0.591469 0.667999 O\n0.176528 0.129119 0.415240 O\n0.938985 0.057638 0.300987 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1200245301165688,
"density_atomic": 0.09213903266753114,
"volume": 1085.316364898619,
"volume_molar": 6.535927918551007,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -771.14607658,
"energy_per_atom": -7.7114607658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.92607658,
"band_gap": 3.8784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.156000Z",
"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-8023",
"created_at": "2022-09-04T14:48:01.022642Z",
"structure_string": "Al1 O1\n1.0\n0.000000 2.238265 2.238265\n2.238265 0.000000 2.238265\n2.238265 2.238265 0.000000\nAl O\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1824419169671163,
"density_atomic": 0.08917959363094626,
"volume": 22.426655230978525,
"volume_molar": 6.752823728847149,
"formula_full": "Al1 O1",
"formula_reduced": "AlO",
"formula_anonymous": "AB",
"energy": -11.79776811,
"energy_per_atom": -5.898884055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.11076811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.094000Z",
"spacegroup": 225
},
{
"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
},
{
"id": "mp-754401",
"created_at": "2022-09-04T14:48:27.541397Z",
"structure_string": "Al4 O6\n1.0\n2.770164 -4.864367 0.000000\n2.770164 4.864367 0.000000\n0.000000 0.000000 4.968741\nAl O\n4 6\ndirect\n0.004598 0.670634 0.931139 Al\n0.670634 0.004598 0.931139 Al\n0.329366 0.995402 0.431139 Al\n0.995402 0.329366 0.431139 Al\n0.228431 0.228431 0.494320 O\n0.097757 0.660364 0.585571 O\n0.660364 0.097757 0.585571 O\n0.339636 0.902243 0.085571 O\n0.902243 0.339636 0.085571 O\n0.771569 0.771569 0.994320 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.5287517158520476,
"density_atomic": 0.07467785419823673,
"volume": 133.90850751354498,
"volume_molar": 8.064158812080853,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.47957841,
"energy_per_atom": -7.847957841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.35757841,
"band_gap": 4.2347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.371000Z",
"spacegroup": 36
},
{
"id": "mp-1244940",
"created_at": "2022-09-04T14:47:57.548768Z",
"structure_string": "Al40 O60\n1.0\n10.222330 -0.196125 -0.119157\n-0.191522 10.651789 -0.079303\n-0.106285 -0.090674 9.912662\nAl O\n40 60\ndirect\n0.953310 0.359310 0.416569 Al\n0.826604 0.113453 0.732817 Al\n0.166654 0.800194 0.578356 Al\n0.132303 0.432872 0.864239 Al\n0.651160 0.886341 0.544711 Al\n0.089923 0.235692 0.646656 Al\n0.352557 0.158996 0.510706 Al\n0.411280 0.931977 0.739887 Al\n0.105594 0.358941 0.167176 Al\n0.825428 0.586415 0.868421 Al\n0.498674 0.620548 0.057416 Al\n0.589408 0.112948 0.021943 Al\n0.693920 0.165883 0.457618 Al\n0.613606 0.806326 0.860923 Al\n0.243350 0.648403 0.063594 Al\n0.846976 0.272719 0.985164 Al\n0.335196 0.181358 0.820356 Al\n0.085041 0.844542 0.138070 Al\n0.351263 0.947563 0.032482 Al\n0.339272 0.646877 0.755068 Al\n0.520382 0.362159 0.508207 Al\n0.106954 0.635199 0.362841 Al\n0.771190 0.673614 0.365734 Al\n0.006024 0.095833 0.232782 Al\n0.353742 0.915374 0.348607 Al\n0.036520 0.023869 0.515802 Al\n0.829663 0.000348 0.000763 Al\n0.592677 0.367373 0.952360 Al\n0.778210 0.361649 0.690334 Al\n0.604672 0.608542 0.633908 Al\n0.368226 0.484639 0.287885 Al\n0.907129 0.867902 0.752696 Al\n0.605399 0.920549 0.268881 Al\n0.983238 0.569892 0.655745 Al\n0.099420 0.087180 0.971583 Al\n0.664100 0.388819 0.240465 Al\n0.299582 0.181297 0.189048 Al\n0.916752 0.546091 0.181134 Al\n0.773435 0.776570 0.087992 Al\n0.250992 0.464663 0.562921 Al\n0.165755 0.226401 0.063336 O\n0.432696 0.590315 0.624727 O\n0.908985 0.699014 0.745773 O\n0.663851 0.645071 0.800362 O\n0.978441 0.497995 0.818851 O\n0.877940 0.453048 0.568036 O\n0.033286 0.247161 0.301940 O\n0.182768 0.121505 0.558392 O\n0.678190 0.000209 0.120385 O\n0.704565 0.783925 0.256309 O\n0.478802 0.260957 0.881843 O\n0.398289 0.086350 0.677361 O\n0.948097 0.143902 0.595195 O\n0.096706 0.371646 0.546887 O\n0.785468 0.952536 0.660524 O\n0.284577 0.343046 0.240242 O\n0.289859 0.803676 0.708856 O\n0.425912 0.115890 0.091237 O\n0.736446 0.417562 0.865691 O\n0.262720 0.547954 0.407988 O\n0.318098 0.084927 0.343387 O\n0.040127 0.894622 0.627726 O\n0.138592 0.010684 0.139307 O\n0.907013 0.260636 0.809670 O\n0.728034 0.113747 0.900248 O\n0.502736 0.886885 0.432543 O\n0.691073 0.710921 0.517949 O\n0.095686 0.647015 0.550711 O\n0.218918 0.827756 0.413302 O\n0.481386 0.932605 0.909465 O\n0.702364 0.006953 0.410656 O\n0.377465 0.615667 0.181002 O\n0.562744 0.473388 0.081114 O\n0.777337 0.857919 0.904045 O\n0.937442 0.684331 0.338364 O\n0.762181 0.526357 0.268607 O\n0.919540 0.879813 0.104526 O\n0.524901 0.433955 0.345732 O\n0.186877 0.276984 0.797426 O\n0.606166 0.743044 0.028213 O\n0.174660 0.487698 0.028980 O\n0.936315 0.392001 0.084984 O\n0.525026 0.202106 0.456167 O\n0.769721 0.293008 0.362906 O\n0.718060 0.209525 0.632998 O\n0.116591 0.684284 0.185859 O\n0.429049 0.894285 0.190044 O\n0.988235 0.986054 0.354508 O\n0.034145 0.476281 0.300652 O\n0.968313 0.008973 0.860973 O\n0.218205 0.522399 0.736122 O\n0.222316 0.816372 0.021639 O\n0.676447 0.272608 0.084739 O\n0.552263 0.846825 0.693102 O\n0.255671 0.046237 0.898079 O\n0.853614 0.634189 0.040161 O\n0.377653 0.639997 0.926871 O\n0.633492 0.442999 0.615523 O\n0.356018 0.332608 0.558486 O\n0.925149 0.134629 0.072800 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1389676893943856,
"density_atomic": 0.09269845274730204,
"volume": 1078.766657223526,
"volume_molar": 6.4964846569947445,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -770.4393179900001,
"energy_per_atom": -7.7043931799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.21931799,
"band_gap": 3.7617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.991000Z",
"spacegroup": 1
},
{
"id": "mp-1247880",
"created_at": "2022-09-04T14:47:56.834657Z",
"structure_string": "Al18 O27\n1.0\n2.756942 -0.079083 -1.087159\n-0.354892 5.459257 -1.356416\n3.882036 0.623006 30.073845\nAl O\n18 27\ndirect\n0.091081 0.791084 0.836352 Al\n0.344445 0.670851 0.937568 Al\n0.088556 0.789330 0.635723 Al\n0.340967 0.673118 0.736402 Al\n0.658397 0.306353 0.863403 Al\n0.337468 0.650010 0.535340 Al\n0.915517 0.194826 0.966178 Al\n0.656149 0.303438 0.662843 Al\n0.377371 0.792446 0.345201 Al\n0.909766 0.195798 0.763955 Al\n0.095136 0.775506 0.037735 Al\n0.598297 0.603986 0.439734 Al\n0.349583 0.651887 0.139080 Al\n0.906657 0.187418 0.562878 Al\n0.639748 0.524448 0.256698 Al\n0.886138 0.274509 0.354306 Al\n0.665736 0.286944 0.066396 Al\n0.940984 0.185844 0.176118 Al\n0.170831 0.103590 0.868111 O\n0.180620 0.563715 0.872120 O\n0.505369 0.244446 0.002168 O\n0.171199 0.101914 0.668597 O\n0.176181 0.560082 0.670631 O\n0.498521 0.248929 0.799533 O\n0.511245 0.737934 0.804360 O\n0.166933 0.564135 0.467016 O\n0.836105 0.427653 0.934290 O\n0.851350 0.881728 0.940617 O\n0.496734 0.235341 0.598943 O\n0.508147 0.742854 0.603556 O\n0.101663 0.642036 0.241810 O\n0.832291 0.432018 0.732995 O\n0.846311 0.882712 0.738834 O\n0.465212 0.320179 0.385973 O\n0.500998 0.797148 0.401957 O\n0.174661 0.086838 0.069580 O\n0.187419 0.551921 0.074501 O\n0.839031 0.433528 0.535690 O\n0.831044 0.875912 0.532900 O\n0.523675 0.235057 0.209238 O\n0.772010 0.488196 0.315563 O\n0.829490 0.950879 0.327861 O\n0.515366 0.727527 0.005775 O\n0.846028 0.408956 0.138168 O\n0.875568 0.862177 0.149703 O\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1890603960736366,
"density_atomic": 0.09417776596826319,
"volume": 477.8197862026635,
"volume_molar": 6.3944400231678795,
"formula_full": "Al18 O27",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -350.72207496,
"energy_per_atom": -7.7938238879999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.17307496,
"band_gap": 0.0050999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.532000Z",
"spacegroup": 1
}
]
}