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=spacegroup&page=1740",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1738",
"results": [
{
"id": "mp-693132",
"created_at": "2022-09-04T14:45:13.516685Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n10.122744 0.000000 0.000000\n0.000000 8.815659 0.000000\n0.000000 0.076772 9.229722\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.085097 0.918765 0.525791 Zn\n0.693923 0.572757 0.181475 Zn\n0.193923 0.427243 0.818525 Zn\n0.585097 0.081235 0.474209 Zn\n0.348868 0.865476 0.067174 Ga\n0.835994 0.583174 0.665787 Ga\n0.335994 0.416826 0.334213 Ga\n0.848868 0.134524 0.932826 Ga\n0.811838 0.932334 0.643764 P\n0.642416 0.936823 0.166473 P\n0.112096 0.567544 0.510713 P\n0.422779 0.530278 0.021773 P\n0.612096 0.432456 0.489287 P\n0.922779 0.469722 0.978227 P\n0.311838 0.067666 0.356236 P\n0.142416 0.063177 0.833527 P\n0.376469 0.846908 0.609823 H\n0.094266 0.874138 0.069484 H\n0.532264 0.798277 0.642880 H\n0.828191 0.862592 0.050820 H\n0.410961 0.734850 0.756249 H\n0.149226 0.767547 0.207034 H\n0.424004 0.663854 0.587856 H\n0.134072 0.692648 0.043373 H\n0.924004 0.336146 0.412144 H\n0.634072 0.307352 0.956627 H\n0.910961 0.265150 0.243751 H\n0.649226 0.232453 0.792966 H\n0.032264 0.201723 0.357120 H\n0.328191 0.137408 0.949180 H\n0.876469 0.153092 0.390177 H\n0.594266 0.125862 0.930516 H\n0.434921 0.760246 0.649508 N\n0.160189 0.790170 0.098003 N\n0.934921 0.239754 0.350492 N\n0.660189 0.209830 0.901997 N\n0.893251 0.949383 0.503584 O\n0.534745 0.948203 0.047884 O\n0.662608 0.933210 0.610650 O\n0.785978 0.961271 0.068926 O\n0.147020 0.930532 0.730408 O\n0.350809 0.933915 0.257393 O\n0.847568 0.781468 0.726349 O\n0.656148 0.782220 0.236610 O\n0.125459 0.723559 0.437058 O\n0.397594 0.694046 0.955072 O\n0.667229 0.555543 0.594600 O\n0.185136 0.565101 0.655764 O\n0.860207 0.590486 0.075241 O\n0.356235 0.541361 0.174659 O\n0.961822 0.522162 0.530055 O\n0.570616 0.496383 0.034942 O\n0.461822 0.477838 0.469945 O\n0.070616 0.503617 0.965058 O\n0.685136 0.434899 0.344236 O\n0.167229 0.444457 0.405400 O\n0.856235 0.458639 0.825341 O\n0.360207 0.409514 0.924759 O\n0.625459 0.276441 0.562942 O\n0.897594 0.305954 0.044928 O\n0.347568 0.218532 0.273651 O\n0.156148 0.217780 0.763390 O\n0.647020 0.069468 0.269592 O\n0.850809 0.066085 0.742607 O\n0.162608 0.066790 0.389350 O\n0.285978 0.038729 0.931074 O\n0.393251 0.050617 0.496416 O\n0.034745 0.051797 0.952116 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.7669724682083685,
"density_atomic": 0.0825595383423142,
"volume": 823.6480165145011,
"volume_molar": 7.294300429625191,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -437.9026353,
"energy_per_atom": -6.439744636764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.4746353,
"band_gap": 3.615,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.323000Z",
"spacegroup": 4
},
{
"id": "mp-1222156",
"created_at": "2022-09-04T14:45:13.547971Z",
"structure_string": "Mn10 Cu2 P8 O32\n1.0\n0.001080 0.000000 6.171670\n8.867814 0.000000 -1.363924\n0.000000 11.740328 0.000000\nMn Cu P O\n10 2 8 32\ndirect\n0.123152 0.870762 0.193675 Mn\n0.376848 0.129238 0.693675 Mn\n0.876664 0.130669 0.805132 Mn\n0.623336 0.869331 0.305132 Mn\n0.340068 0.446602 0.387569 Mn\n0.159932 0.553398 0.887569 Mn\n0.663223 0.557630 0.615034 Mn\n0.836777 0.442370 0.115034 Mn\n0.830306 0.228415 0.429070 Mn\n0.669694 0.771585 0.929070 Mn\n0.172587 0.799665 0.550909 Cu\n0.327413 0.200335 0.050909 Cu\n0.304379 0.108291 0.414274 P\n0.195621 0.891709 0.914274 P\n0.691806 0.892558 0.579684 P\n0.808194 0.107442 0.079684 P\n0.891945 0.592936 0.361827 P\n0.608055 0.407064 0.861827 P\n0.109857 0.409057 0.641561 P\n0.390143 0.590943 0.141561 P\n0.510070 0.229323 0.421366 O\n0.989930 0.770677 0.921366 O\n0.478368 0.774067 0.574450 O\n0.021632 0.225933 0.074450 O\n0.910764 0.446677 0.293414 O\n0.589236 0.553323 0.793414 O\n0.086072 0.548222 0.714538 O\n0.413928 0.451778 0.214538 O\n0.676599 0.571084 0.432756 O\n0.823401 0.428916 0.932756 O\n0.325167 0.431185 0.569754 O\n0.174833 0.568815 0.069754 O\n0.254248 0.032960 0.534357 O\n0.245752 0.967040 0.034357 O\n0.741947 0.972450 0.462887 O\n0.758053 0.027550 0.962887 O\n0.875630 0.727494 0.279360 O\n0.624370 0.272506 0.779360 O\n0.126536 0.269273 0.719314 O\n0.373464 0.730727 0.219314 O\n0.104177 0.627433 0.435440 O\n0.395823 0.372567 0.935440 O\n0.898536 0.374833 0.567590 O\n0.601464 0.625167 0.067590 O\n0.126883 0.201201 0.375808 O\n0.373117 0.798799 0.875808 O\n0.874656 0.795243 0.610429 O\n0.625344 0.204757 0.110429 O\n0.328926 0.983938 0.325839 O\n0.171074 0.016062 0.825839 O\n0.672784 0.011320 0.674404 O\n0.827216 0.988680 0.174404 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P",
"density": 3.7116407682344232,
"density_atomic": 0.08092675992515994,
"volume": 642.5563070619528,
"volume_molar": 7.4414702449093495,
"formula_full": "Mn10 Cu2 P8 O32",
"formula_reduced": "Mn5Cu(PO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -427.39785821999993,
"energy_per_atom": -8.219189581153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.73385822,
"band_gap": 0.1399999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.998172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.971000Z",
"spacegroup": 4
},
{
"id": "mp-1194584",
"created_at": "2022-09-04T14:45:13.793329Z",
"structure_string": "Hg6 Te4 Se2 O20\n1.0\n5.583035 0.000000 0.000000\n0.000000 8.658624 0.000000\n0.000000 3.744305 10.734187\nHg Te Se O\n6 4 2 20\ndirect\n0.580110 0.683031 0.702018 Hg\n0.080110 0.316969 0.297982 Hg\n0.595477 0.989500 0.884162 Hg\n0.095477 0.010500 0.115838 Hg\n0.580964 0.992038 0.372137 Hg\n0.080964 0.007962 0.627863 Hg\n0.102565 0.707191 0.943015 Te\n0.602565 0.292809 0.056985 Te\n0.567267 0.272069 0.552500 Te\n0.067267 0.727931 0.447500 Te\n0.580752 0.644277 0.217467 Se\n0.080752 0.355723 0.782533 Se\n0.779121 0.146763 0.485469 O\n0.279121 0.853237 0.514531 O\n0.236395 0.882625 0.987990 O\n0.736395 0.117375 0.012010 O\n0.755820 0.750393 0.099034 O\n0.255820 0.249607 0.900966 O\n0.905243 0.843046 0.808390 O\n0.405243 0.156954 0.191610 O\n0.453200 0.088098 0.686076 O\n0.953200 0.911902 0.313924 O\n0.417165 0.768610 0.274363 O\n0.917165 0.231390 0.725637 O\n0.755543 0.525810 0.334544 O\n0.255543 0.474190 0.665456 O\n0.393020 0.525068 0.168685 O\n0.893020 0.474932 0.831315 O\n0.289616 0.244689 0.462265 O\n0.789616 0.755311 0.537735 O\n0.391644 0.699555 0.857213 O\n0.891644 0.300445 0.142787 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hg",
"Te",
"Se",
"O"
],
"chemical_system": "Hg-O-Se-Te",
"density": 7.014086909134827,
"density_atomic": 0.06166824514733568,
"volume": 518.9056364997364,
"volume_molar": 9.765383700496269,
"formula_full": "Hg6 Te4 Se2 O20",
"formula_reduced": "Hg3Te2SeO10",
"formula_anonymous": "AB2C3D10",
"energy": -155.94635312,
"energy_per_atom": -4.873323535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.20635312,
"band_gap": 2.0992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.434000Z",
"spacegroup": 4
},
{
"id": "mp-760131",
"created_at": "2022-09-04T14:45:13.945417Z",
"structure_string": "Li8 Cu8 F28\n1.0\n5.063501 0.000000 0.000000\n0.000000 7.490475 0.000000\n0.000000 1.700792 12.800123\nLi Cu F\n8 8 28\ndirect\n0.264777 0.858262 0.556275 Li\n0.775095 0.777830 0.902061 Li\n0.241160 0.709290 0.136537 Li\n0.799190 0.604478 0.428298 Li\n0.299190 0.395522 0.571702 Li\n0.741160 0.290710 0.863463 Li\n0.275095 0.222170 0.097939 Li\n0.764777 0.141738 0.443725 Li\n0.762346 0.975271 0.106407 Cu\n0.253937 0.920371 0.318426 Cu\n0.770302 0.584633 0.682997 Cu\n0.265526 0.527289 0.891190 Cu\n0.765526 0.472711 0.108810 Cu\n0.270302 0.415367 0.317003 Cu\n0.753937 0.079629 0.681574 Cu\n0.262346 0.024729 0.893593 Cu\n0.945243 0.982295 0.813277 F\n0.528270 0.943595 0.413262 F\n0.621906 0.834424 0.667165 F\n0.402830 0.772673 0.880680 F\n0.073957 0.927655 0.020806 F\n0.974405 0.878525 0.222027 F\n0.040776 0.821059 0.430541 F\n0.929848 0.610489 0.820730 F\n0.095512 0.632717 0.616182 F\n0.619316 0.722100 0.086016 F\n0.387376 0.679007 0.291836 F\n0.595405 0.562680 0.555298 F\n0.468910 0.481579 0.767011 F\n0.576403 0.430911 0.974942 F\n0.076403 0.569089 0.025058 F\n0.968910 0.518421 0.232989 F\n0.095405 0.437320 0.444702 F\n0.887376 0.320993 0.708164 F\n0.119316 0.277900 0.913984 F\n0.595512 0.367283 0.383818 F\n0.429848 0.389511 0.179270 F\n0.540776 0.178941 0.569459 F\n0.474405 0.121475 0.777973 F\n0.573957 0.072345 0.979194 F\n0.902830 0.227327 0.119320 F\n0.121906 0.165576 0.332835 F\n0.028270 0.056405 0.586738 F\n0.445243 0.017705 0.186723 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.7482307447649865,
"density_atomic": 0.09063131359062974,
"volume": 485.48341910548123,
"volume_molar": 6.644657923862003,
"formula_full": "Li8 Cu8 F28",
"formula_reduced": "Li2Cu2F7",
"formula_anonymous": "A2B2C7",
"energy": -200.92090007000004,
"energy_per_atom": -4.566384092500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.98490007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.488000Z",
"spacegroup": 4
},
{
"id": "mp-28918",
"created_at": "2022-09-04T14:45:14.197644Z",
"structure_string": "Sb4 W2 O12\n1.0\n5.061061 0.000000 0.000000\n0.000000 5.623450 0.000000\n0.000000 0.931546 9.331159\nSb W O\n4 2 12\ndirect\n0.445551 0.388768 0.166333 Sb\n0.055285 0.887669 0.166097 Sb\n0.945551 0.611232 0.833667 Sb\n0.555285 0.112331 0.833903 Sb\n0.021006 0.247686 0.503912 W\n0.521006 0.752314 0.496088 W\n0.777860 0.528775 0.445317 O\n0.735471 0.027370 0.444333 O\n0.235471 0.972630 0.555667 O\n0.277860 0.471225 0.554683 O\n0.860562 0.235663 0.690625 O\n0.139477 0.265325 0.308435 O\n0.639477 0.734675 0.691565 O\n0.360562 0.764337 0.309375 O\n0.185534 0.610651 0.058738 O\n0.318165 0.108980 0.060964 O\n0.685534 0.389349 0.941262 O\n0.818165 0.891020 0.939036 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sb",
"W",
"O"
],
"chemical_system": "O-Sb-W",
"density": 6.544803817515507,
"density_atomic": 0.06777858618783653,
"volume": 265.5706029352123,
"volume_molar": 8.885019736632877,
"formula_full": "Sb4 W2 O12",
"formula_reduced": "Sb2WO6",
"formula_anonymous": "AB2C6",
"energy": -137.10927537,
"energy_per_atom": -7.617181965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.98927537,
"band_gap": 1.1890999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.309000Z",
"spacegroup": 4
},
{
"id": "mp-726170",
"created_at": "2022-09-04T14:45:14.285594Z",
"structure_string": "Rb4 F12\n1.0\n6.887774 0.000000 0.000000\n0.000000 4.642842 0.000000\n0.000000 0.183015 9.661707\nRb F\n4 12\ndirect\n0.232247 0.071299 0.370725 Rb\n0.263071 0.396674 0.876109 Rb\n0.732247 0.928701 0.629275 Rb\n0.763071 0.603326 0.123891 Rb\n0.042905 0.036050 0.071969 F\n0.462677 0.479847 0.590261 F\n0.542905 0.963950 0.928031 F\n0.962677 0.520153 0.409739 F\n0.633236 0.982431 0.331906 F\n0.863088 0.508899 0.830011 F\n0.133236 0.017569 0.668094 F\n0.363088 0.491101 0.169989 F\n0.202014 0.762060 0.119429 F\n0.299550 0.750258 0.629233 F\n0.702014 0.237940 0.880571 F\n0.799550 0.249742 0.370767 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Rb",
"F"
],
"chemical_system": "F-Rb",
"density": 3.0626301061781716,
"density_atomic": 0.05178492200432191,
"volume": 308.9702442472475,
"volume_molar": 11.629139384428152,
"formula_full": "Rb4 F12",
"formula_reduced": "RbF3",
"formula_anonymous": "AB3",
"energy": -55.90853944,
"energy_per_atom": -3.494283715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.36453944,
"band_gap": 2.0653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.312000Z",
"spacegroup": 4
},
{
"id": "mp-560324",
"created_at": "2022-09-04T14:45:14.299201Z",
"structure_string": "Rb6 Hg4 S6 Cl2 O24\n1.0\n10.043796 0.000000 0.000000\n0.000000 8.081490 0.000000\n0.000000 3.651333 9.570639\nRb Hg S Cl O\n6 4 6 2 24\ndirect\n0.750397 0.901811 0.267874 Rb\n0.445912 0.324091 0.301340 Rb\n0.250397 0.098189 0.732126 Rb\n0.945912 0.675909 0.698660 Rb\n0.118430 0.683556 0.131051 Rb\n0.618430 0.316444 0.868949 Rb\n0.572923 0.759854 0.952773 Hg\n0.851354 0.264839 0.500505 Hg\n0.351354 0.735161 0.499495 Hg\n0.072923 0.240146 0.047227 Hg\n0.902963 0.029336 0.891632 S\n0.607915 0.906181 0.608873 S\n0.789904 0.451179 0.140267 S\n0.289904 0.548821 0.859733 S\n0.107915 0.093819 0.391127 S\n0.402963 0.970664 0.108368 S\n0.197311 0.524109 0.479989 Cl\n0.697311 0.475891 0.520011 Cl\n0.758734 0.984408 0.907357 O\n0.483296 0.101110 0.144033 O\n0.344456 0.411840 0.811424 O\n0.365845 0.564504 0.979785 O\n0.948795 0.022283 0.038555 O\n0.448795 0.977717 0.961445 O\n0.744459 0.962174 0.554319 O\n0.279578 0.724156 0.743923 O\n0.616856 0.734755 0.731765 O\n0.534196 0.042370 0.641798 O\n0.983296 0.898890 0.855967 O\n0.922935 0.212223 0.790397 O\n0.865845 0.435496 0.020215 O\n0.145264 0.502868 0.910122 O\n0.244459 0.037826 0.445681 O\n0.539179 0.867133 0.488006 O\n0.039179 0.132867 0.511994 O\n0.116856 0.265245 0.268235 O\n0.645264 0.497132 0.089878 O\n0.258734 0.015592 0.092643 O\n0.422935 0.787777 0.209603 O\n0.034196 0.957630 0.358202 O\n0.779578 0.275844 0.256077 O\n0.844456 0.588160 0.188576 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Rb",
"Hg",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O-Rb-S",
"density": 4.194856276063301,
"density_atomic": 0.054065351669292834,
"volume": 776.837636364705,
"volume_molar": 11.138632366318923,
"formula_full": "Rb6 Hg4 S6 Cl2 O24",
"formula_reduced": "Rb3Hg2S3ClO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -232.54684927,
"energy_per_atom": -5.53682974452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.83084927,
"band_gap": 2.4262,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.592000Z",
"spacegroup": 4
},
{
"id": "mp-861866",
"created_at": "2022-09-04T14:45:14.704737Z",
"structure_string": "K2 Nd2 Ge2 S8\n1.0\n6.776925 0.000000 0.000000\n0.000000 6.669570 0.000000\n0.000000 2.604750 8.396217\nK Nd Ge S\n2 2 2 8\ndirect\n0.989013 0.729655 0.566444 K\n0.489013 0.270345 0.433556 K\n0.504985 0.227939 0.948190 Nd\n0.004985 0.772061 0.051810 Nd\n0.473354 0.777011 0.820330 Ge\n0.973354 0.222989 0.179670 Ge\n0.471383 0.575848 0.662331 S\n0.235731 0.020713 0.774499 S\n0.742811 0.978828 0.790870 S\n0.915723 0.420787 0.929930 S\n0.415723 0.579213 0.070070 S\n0.242811 0.021172 0.209130 S\n0.735731 0.979287 0.225501 S\n0.971383 0.424152 0.337669 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Nd",
"Ge",
"S"
],
"chemical_system": "Ge-K-Nd-S",
"density": 3.3625429250097167,
"density_atomic": 0.03689044269709334,
"volume": 379.50208716533194,
"volume_molar": 16.3243927687387,
"formula_full": "K2 Nd2 Ge2 S8",
"formula_reduced": "KNdGeS4",
"formula_anonymous": "ABCD4",
"energy": -75.71496185,
"energy_per_atom": -5.408211560714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.69096185,
"band_gap": 2.3671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.222000Z",
"spacegroup": 4
},
{
"id": "mp-770759",
"created_at": "2022-09-04T14:45:14.778561Z",
"structure_string": "Li2 Bi2 C2 S2 O14\n1.0\n6.972124 0.000000 0.000000\n0.000000 5.445032 0.000000\n0.000000 0.136908 9.208601\nLi Bi C S O\n2 2 2 2 14\ndirect\n0.500330 0.268664 0.825198 Li\n0.000330 0.731336 0.174802 Li\n0.753189 0.777048 0.646995 Bi\n0.253189 0.222952 0.353005 Bi\n0.734620 0.720500 0.935344 C\n0.234620 0.279500 0.064656 C\n0.259716 0.724938 0.592958 S\n0.759716 0.275062 0.407042 S\n0.274455 0.307095 0.934413 O\n0.737106 0.939950 0.866578 O\n0.694075 0.534644 0.846684 O\n0.088148 0.795516 0.679266 O\n0.422604 0.878646 0.647604 O\n0.729492 0.215098 0.566450 O\n0.304115 0.461171 0.607437 O\n0.804115 0.538829 0.392563 O\n0.229492 0.784902 0.433550 O\n0.922604 0.121354 0.352396 O\n0.588148 0.204484 0.320734 O\n0.194075 0.465356 0.153316 O\n0.237106 0.060050 0.133422 O\n0.774455 0.692905 0.065587 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Li-O-S",
"density": 3.5339023867307424,
"density_atomic": 0.06293083382392964,
"volume": 349.5901557820204,
"volume_molar": 9.569459665589342,
"formula_full": "Li2 Bi2 C2 S2 O14",
"formula_reduced": "LiBiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -149.54005028999998,
"energy_per_atom": -6.797275013181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.92205029,
"band_gap": 3.3523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.521000Z",
"spacegroup": 4
},
{
"id": "mp-1177185",
"created_at": "2022-09-04T14:45:14.772583Z",
"structure_string": "Li10 Fe6 O16\n1.0\n9.901582 0.000000 0.000000\n0.000000 5.813963 0.000000\n0.000000 2.856342 5.077500\nLi Fe O\n10 6 16\ndirect\n0.052383 0.835747 0.820552 Li\n0.533530 0.657674 0.671239 Li\n0.281358 0.669845 0.660424 Li\n0.047174 0.338567 0.820948 Li\n0.549027 0.161664 0.672436 Li\n0.049027 0.838336 0.327564 Li\n0.547174 0.661433 0.179052 Li\n0.781358 0.330155 0.339576 Li\n0.033530 0.342326 0.328761 Li\n0.552383 0.164253 0.179448 Li\n0.287714 0.170109 0.659351 Fe\n0.787714 0.829891 0.340649 Fe\n0.787059 0.331905 0.838367 Fe\n0.286878 0.170288 0.161708 Fe\n0.786878 0.829712 0.838292 Fe\n0.287059 0.668095 0.161633 Fe\n0.667136 0.993581 0.000082 O\n0.394072 0.839249 0.838752 O\n0.675339 0.495203 0.986879 O\n0.908702 0.669500 0.676402 O\n0.396456 0.319508 0.826418 O\n0.674470 0.976953 0.505016 O\n0.677362 0.500978 0.518011 O\n0.895621 0.169819 0.688055 O\n0.395621 0.830181 0.311945 O\n0.177362 0.499022 0.481989 O\n0.174470 0.023047 0.494984 O\n0.167136 0.006419 0.999918 O\n0.408702 0.330500 0.323598 O\n0.896456 0.680492 0.173582 O\n0.175339 0.504797 0.013121 O\n0.894072 0.160751 0.161248 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.752110951484097,
"density_atomic": 0.10947707720937498,
"volume": 292.2986328800136,
"volume_molar": 5.500823472371894,
"formula_full": "Li10 Fe6 O16",
"formula_reduced": "Li5Fe3O8",
"formula_anonymous": "A3B5C8",
"energy": -208.10454788,
"energy_per_atom": -6.50326712125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.57654788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0005478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.386000Z",
"spacegroup": 4
},
{
"id": "mp-1201867",
"created_at": "2022-09-04T14:45:14.919023Z",
"structure_string": "Ti6 P8 N4 O32\n1.0\n17.843500 0.000000 0.000000\n0.000000 5.077874 0.000000\n0.000000 0.550672 8.776544\nTi P N O\n6 8 4 32\ndirect\n0.498445 0.764449 0.751464 Ti\n0.998445 0.235551 0.248536 Ti\n0.691221 0.451825 0.560093 Ti\n0.191221 0.548175 0.439907 Ti\n0.306387 0.068868 0.933443 Ti\n0.806387 0.931132 0.066557 Ti\n0.674784 0.927444 0.812929 P\n0.174784 0.072556 0.187071 P\n0.409516 0.546706 0.071184 P\n0.909516 0.453294 0.928816 P\n0.587775 0.957492 0.420338 P\n0.087775 0.042508 0.579662 P\n0.322042 0.615191 0.685472 P\n0.822042 0.384809 0.314528 P\n0.625226 0.417262 0.087403 N\n0.125226 0.582738 0.912597 N\n0.370864 0.059984 0.382917 N\n0.870864 0.940016 0.617083 N\n0.703502 0.702118 0.721378 O\n0.203502 0.297882 0.278622 O\n0.588455 0.887794 0.839228 O\n0.088455 0.112206 0.160772 O\n0.714047 0.909610 0.972121 O\n0.214047 0.090390 0.027879 O\n0.690584 0.202770 0.740515 O\n0.190584 0.797230 0.259485 O\n0.471053 0.613962 0.939812 O\n0.971053 0.386038 0.060188 O\n0.378267 0.267901 0.030428 O\n0.878267 0.732099 0.969572 O\n0.346396 0.756983 0.024967 O\n0.846396 0.243017 0.975033 O\n0.436861 0.553327 0.228353 O\n0.936861 0.446673 0.771647 O\n0.531073 0.884917 0.560104 O\n0.031073 0.115083 0.439896 O\n0.647255 0.728979 0.443709 O\n0.147255 0.271021 0.556291 O\n0.628888 0.213499 0.470063 O\n0.128888 0.786501 0.529937 O\n0.553367 0.987003 0.268348 O\n0.053367 0.012997 0.731652 O\n0.409044 0.629856 0.663641 O\n0.909044 0.370144 0.336359 O\n0.785038 0.411234 0.473930 O\n0.285038 0.588766 0.526070 O\n0.297754 0.880581 0.745361 O\n0.797754 0.119419 0.254639 O\n0.298556 0.376485 0.787763 O\n0.798556 0.623515 0.212237 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ti",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Ti",
"density": 2.303238918184103,
"density_atomic": 0.06287594196221843,
"volume": 795.2167146862711,
"volume_molar": 9.577813981090966,
"formula_full": "Ti6 P8 N4 O32",
"formula_reduced": "Ti3P4(NO8)2",
"formula_anonymous": "A2B3C4D16",
"energy": -391.95895176,
"energy_per_atom": -7.8391790352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.97495176,
"band_gap": 0.2651,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0006618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.448000Z",
"spacegroup": 4
},
{
"id": "mp-540312",
"created_at": "2022-09-04T14:45:15.004846Z",
"structure_string": "Li4 V2 P4 O16\n1.0\n8.342513 0.000000 0.000000\n0.000000 5.046749 0.000000\n0.000000 0.999522 6.932307\nLi V P O\n4 2 4 16\ndirect\n0.488274 0.249908 0.750278 Li\n0.988274 0.750092 0.249722 Li\n0.648494 0.735743 0.890724 Li\n0.148494 0.264257 0.109276 Li\n0.001452 0.758862 0.737590 V\n0.501452 0.241138 0.262410 V\n0.322401 0.794718 0.022145 P\n0.180236 0.312462 0.520536 P\n0.822401 0.205282 0.977855 P\n0.680236 0.687538 0.479464 P\n0.929062 0.104436 0.146390 O\n0.646362 0.537682 0.303980 O\n0.335565 0.969722 0.188916 O\n0.835565 0.030278 0.811084 O\n0.603972 0.562941 0.665136 O\n0.103972 0.437059 0.334864 O\n0.429062 0.895564 0.853610 O\n0.364446 0.286148 0.495230 O\n0.146362 0.462318 0.696020 O\n0.864446 0.713852 0.504770 O\n0.139840 0.795475 0.970416 O\n0.639840 0.204525 0.029584 O\n0.614383 0.981687 0.416261 O\n0.114383 0.018313 0.583739 O\n0.367672 0.493041 0.095420 O\n0.867672 0.506959 0.904580 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.898908837911293,
"density_atomic": 0.08908138545808827,
"volume": 291.86793476884895,
"volume_molar": 6.760268409648102,
"formula_full": "Li4 V2 P4 O16",
"formula_reduced": "Li2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -195.33874009,
"energy_per_atom": -7.513028465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.94674009,
"band_gap": 1.0885,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.526000Z",
"spacegroup": 4
}
]
}