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{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=85",
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"results": [
{
"id": "oqmd-827454",
"created_at": "2022-09-04T15:22:47.062182Z",
"updated_at": "2022-09-04T15:22:47.062213Z",
"structure_string": "Al1 P3 O6\n1.0\n5.323951 0.045914 0.047796\n1.404495 5.633714 0.006410\n3.015736 1.389791 5.168589\nAl O P\n1 6 3\ndirect\n0.758594 0.161617 0.726530 Al\n0.738217 0.982718 0.041448 O\n0.440075 0.615056 0.282306 O\n0.118340 0.263016 0.473738 O\n0.851115 0.876627 0.614880 O\n0.457704 0.246596 0.652120 O\n0.654579 0.447745 0.841996 O\n0.786930 0.699606 0.156877 P\n0.268432 0.412877 0.530221 P\n0.875791 0.614478 0.782243 P\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"O",
"P"
],
"chemical_system": "Al-O-P",
"density": 2.329098979220755,
"density_atomic": 0.06496624491205719,
"volume": 153.92608905650454,
"volume_molar": 9.26964574934566,
"formula_full": "Al1 P3 O6",
"formula_reduced": "Al(PO2)3",
"formula_anonymous": "AB3C6",
"formation_energy": -2.29818007521523,
"spacegroup": 1
},
{
"id": "oqmd-827446",
"created_at": "2022-09-04T15:22:47.064472Z",
"updated_at": "2022-09-04T15:22:47.064499Z",
"structure_string": "Ba5 C4 Se1\n1.0\n4.634749 -0.000826 0.000732\n-2.133225 7.679648 -0.001229\n-2.306854 -1.552777 9.827290\nBa C Se\n5 4 1\ndirect\n0.809008 0.799696 0.071971 Ba\n0.291651 0.380316 0.261313 Ba\n0.662949 0.015120 0.452672 Ba\n0.096001 0.627824 0.672592 Ba\n0.497233 0.217936 0.890040 Ba\n0.105366 0.523999 0.022996 C\n0.416319 0.040394 0.148048 C\n0.687458 0.151949 0.183398 C\n0.183419 0.482505 0.915719 C\n0.779701 0.919380 0.765688 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"C",
"Se"
],
"chemical_system": "Ba-C-Se",
"density": 3.8627115779769463,
"density_atomic": 0.02858986252346888,
"volume": 349.77432968735644,
"volume_molar": 21.063902476119072,
"formula_full": "Ba5 C4 Se1",
"formula_reduced": "Ba5C4Se",
"formula_anonymous": "AB4C5",
"formation_energy": -0.310051447,
"spacegroup": 1
},
{
"id": "oqmd-827531",
"created_at": "2022-09-04T15:22:47.122783Z",
"updated_at": "2022-09-04T15:22:47.122815Z",
"structure_string": "Cs6 Si3 Se1\n1.0\n6.954833 0.118571 -0.067460\n-0.434909 6.904516 -0.031446\n-4.520317 -4.917413 9.427853\nCs Se Si\n6 1 3\ndirect\n0.271231 0.974623 0.045920 Cs\n0.902692 0.363479 0.247711 Cs\n0.479635 0.764683 0.325071 Cs\n0.124781 0.139845 0.555830 Cs\n0.501335 0.783406 0.779127 Cs\n0.886893 0.345627 0.845159 Cs\n0.782641 0.770197 0.122196 Se\n0.601859 0.372477 0.483774 Si\n0.884653 0.653750 0.611454 Si\n0.461097 0.455519 0.969231 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Se",
"Si"
],
"chemical_system": "Cs-Se-Si",
"density": 3.5456587280923326,
"density_atomic": 0.022227110272391302,
"volume": 449.9010387518157,
"volume_molar": 27.09367383433649,
"formula_full": "Cs6 Si3 Se1",
"formula_reduced": "Cs6Si3Se",
"formula_anonymous": "AB3C6",
"formation_energy": -0.1140025655,
"spacegroup": 1
},
{
"id": "oqmd-827550",
"created_at": "2022-09-04T15:22:47.156254Z",
"updated_at": "2022-09-04T15:22:47.156282Z",
"structure_string": "Al1 Hg5 O4\n1.0\n3.184727 0.041396 -0.012856\n1.740272 6.266881 0.017311\n0.054679 1.148136 9.176955\nAl Hg O\n1 5 4\ndirect\n0.995526 0.527741 0.760203 Al\n0.157414 0.179357 0.034546 Hg\n0.369334 0.739215 0.072166 Hg\n0.587216 0.300294 0.288287 Hg\n0.395276 0.696282 0.404977 Hg\n0.938495 0.085707 0.622637 Hg\n0.748775 0.965946 0.444014 O\n0.440313 0.625346 0.684401 O\n0.182374 0.237710 0.768809 O\n0.985755 0.549199 0.951648 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Hg",
"O"
],
"chemical_system": "Al-Hg-O",
"density": 9.95835718306568,
"density_atomic": 0.05482131026535504,
"volume": 182.4108171000724,
"volume_molar": 10.985036167232511,
"formula_full": "Al1 Hg5 O4",
"formula_reduced": "AlHg5O4",
"formula_anonymous": "AB4C5",
"formation_energy": -0.929935520834636,
"spacegroup": 1
},
{
"id": "oqmd-827675",
"created_at": "2022-09-04T15:22:47.352290Z",
"updated_at": "2022-09-04T15:22:47.352322Z",
"structure_string": "Ca3 Mg3 Zn3\n1.0\n5.245113 -0.007416 0.030655\n-2.628965 4.522937 -0.034525\n0.057842 -0.041807 9.995528\nCa Mg Zn\n3 3 3\ndirect\n0.670591 0.435786 0.283248 Ca\n0.337215 0.770563 0.490026 Ca\n0.671755 0.432131 0.934012 Ca\n0.339361 0.766023 0.101792 Mg\n0.003885 0.101732 0.110732 Mg\n0.671251 0.439908 0.616096 Mg\n0.004447 0.101329 0.420513 Zn\n0.693931 0.943402 0.762819 Zn\n0.178470 0.441944 0.768858 Zn\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.7290819989178354,
"density_atomic": 0.037987509127091645,
"volume": 236.91998256293797,
"volume_molar": 15.85294982056398,
"formula_full": "Ca3 Mg3 Zn3",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.0333288163888902,
"spacegroup": 1
},
{
"id": "oqmd-827587",
"created_at": "2022-09-04T15:22:47.426939Z",
"updated_at": "2022-09-04T15:22:47.426967Z",
"structure_string": "Mn10 H8 O24\n1.0\n5.648001 -0.029068 0.037027\n8.421000 14.642675 -0.015374\n8.488054 11.357992 4.592515\nH Mn O\n8 10 24\ndirect\n0.537306 0.360445 0.180693 H\n0.281243 0.848114 0.269102 H\n0.293593 0.471533 0.340970 H\n0.075205 0.193851 0.356235 H\n0.458645 0.290492 0.824325 H\n0.177955 0.756004 0.857577 H\n0.965547 0.085208 0.968352 H\n0.168511 0.332420 0.979869 H\n0.645628 0.813256 0.105608 Mn\n0.608653 0.113257 0.140521 Mn\n0.146592 0.161284 0.587134 Mn\n0.647945 0.325884 0.592431 Mn\n0.642926 0.155071 0.596168 Mn\n0.112606 0.478352 0.605484 Mn\n0.634617 0.958296 0.627703 Mn\n0.610364 0.621230 0.627804 Mn\n0.612186 0.779627 0.641065 Mn\n0.094757 0.768135 0.658711 Mn\n0.866270 0.574207 0.339703 O\n0.396050 0.387199 0.363208 O\n0.402206 0.560354 0.363555 O\n0.371409 0.714423 0.366281 O\n0.886411 0.380107 0.376047 O\n0.866601 0.209435 0.379128 O\n0.390103 0.207176 0.380837 O\n0.828481 0.867580 0.391738 O\n0.377138 0.016568 0.393965 O\n0.871474 0.698547 0.396674 O\n0.372925 0.861428 0.397655 O\n0.859161 0.007409 0.419302 O\n0.394915 0.932737 0.812040 O\n0.880729 0.925987 0.830958 O\n0.884985 0.077614 0.831284 O\n0.426246 0.070731 0.838644 O\n0.872926 0.738502 0.840832 O\n0.372350 0.236600 0.841739 O\n0.380558 0.726243 0.856347 O\n0.366888 0.555888 0.858282 O\n0.848385 0.379136 0.863879 O\n0.841825 0.557190 0.867637 O\n0.869136 0.218043 0.871675 O\n0.378555 0.360960 0.888827 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"H",
"Mn",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.104573273164602,
"density_atomic": 0.11027583898915329,
"volume": 380.86311911107845,
"volume_molar": 5.460979318046573,
"formula_full": "Mn10 H8 O24",
"formula_reduced": "Mn5(HO3)4",
"formula_anonymous": "A4B5C12",
"formation_energy": -1.52610499406386,
"spacegroup": 1
},
{
"id": "oqmd-827652",
"created_at": "2022-09-04T15:22:47.429606Z",
"updated_at": "2022-09-04T15:22:47.429640Z",
"structure_string": "Ca4 Mg4 Zn4\n1.0\n5.347732 -0.050977 -0.153971\n-2.719920 5.126425 0.308402\n-0.305336 0.509159 10.737069\nCa Mg Zn\n4 4 4\ndirect\n0.038548 0.460293 0.256953 Ca\n0.466013 0.837258 0.538944 Ca\n0.818544 0.484036 0.731995 Ca\n0.105814 0.886039 0.964631 Ca\n0.703231 0.847094 0.202875 Mg\n0.562424 0.406437 0.434528 Mg\n0.135858 0.139959 0.658041 Mg\n0.396631 0.487542 0.990461 Mg\n0.757101 0.223625 0.002725 Zn\n0.366247 0.121173 0.217427 Zn\n0.013816 0.943717 0.417772 Zn\n0.591582 0.903123 0.808908 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.9523667702831933,
"density_atomic": 0.04109552577647978,
"volume": 292.00259087250726,
"volume_molar": 14.654005870991082,
"formula_full": "Ca4 Mg4 Zn4",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.10743720888889,
"spacegroup": 1
},
{
"id": "oqmd-827681",
"created_at": "2022-09-04T15:22:47.495572Z",
"updated_at": "2022-09-04T15:22:47.495593Z",
"structure_string": "Ca3 Mg3 Zn3\n1.0\n5.068516 0.008025 -0.013849\n-2.526726 4.556871 0.059496\n-0.027016 0.118807 9.396482\nCa Mg Zn\n3 3 3\ndirect\n0.039848 0.840843 0.262492 Ca\n0.707946 0.171690 0.449708 Ca\n0.362182 0.466771 0.803063 Ca\n0.705337 0.173632 0.056648 Mg\n0.372615 0.509993 0.151480 Mg\n0.034818 0.817627 0.625058 Mg\n0.378997 0.515433 0.462389 Zn\n0.689751 0.116524 0.763939 Zn\n0.035747 0.816117 0.935307 Zn\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.9770839678990577,
"density_atomic": 0.04143957728185818,
"volume": 217.18368261300068,
"volume_molar": 14.532341194118386,
"formula_full": "Ca3 Mg3 Zn3",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.122663215277779,
"spacegroup": 1
},
{
"id": "oqmd-827752",
"created_at": "2022-09-04T15:22:47.604360Z",
"updated_at": "2022-09-04T15:22:47.604387Z",
"structure_string": "Y2 Mg2 Zn2\n1.0\n3.836593 -0.768577 -0.173029\n-2.508162 4.118646 0.426663\n-0.381746 1.127321 10.167671\nMg Y Zn\n2 2 2\ndirect\n0.336646 0.401629 0.182514 Mg\n0.829361 0.397649 0.682602 Mg\n0.909412 0.028640 0.482761 Y\n0.405880 0.026688 0.982586 Y\n0.119812 0.719154 0.310298 Zn\n0.610201 0.713326 0.810894 Zn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mg",
"Y",
"Zn"
],
"chemical_system": "Mg-Y-Zn",
"density": 4.250521935913472,
"density_atomic": 0.0429917079379215,
"volume": 139.56179662980097,
"volume_molar": 14.007679733719252,
"formula_full": "Y2 Mg2 Zn2",
"formula_reduced": "YMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.0778548563888896,
"spacegroup": 1
},
{
"id": "oqmd-827676",
"created_at": "2022-09-04T15:22:47.467874Z",
"updated_at": "2022-09-04T15:22:47.467900Z",
"structure_string": "Ca3 Mg3 Zn3\n1.0\n4.976133 -0.115690 -0.127611\n-2.587882 4.802063 0.197815\n-0.246510 0.295641 9.779059\nCa Mg Zn\n3 3 3\ndirect\n0.155245 0.592593 0.053957 Ca\n0.190066 0.073941 0.281050 Ca\n0.168963 0.682908 0.676436 Ca\n0.843274 0.056205 0.563715 Mg\n0.496780 0.303841 0.851206 Mg\n0.826395 0.957447 0.886223 Mg\n0.488723 0.696605 0.351745 Zn\n0.876734 0.441288 0.353187 Zn\n0.503256 0.370660 0.561425 Zn\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.8061779357186327,
"density_atomic": 0.03906064749524741,
"volume": 230.410927035837,
"volume_molar": 15.417411502798888,
"formula_full": "Ca3 Mg3 Zn3",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.0865451608333346,
"spacegroup": 1
},
{
"id": "oqmd-827679",
"created_at": "2022-09-04T15:22:47.627431Z",
"updated_at": "2022-09-04T15:22:47.627446Z",
"structure_string": "Ca3 Mg3 Zn3\n1.0\n5.290508 -0.078239 0.276775\n-2.692517 4.532883 -0.448381\n0.534751 -0.700610 9.460578\nCa Mg Zn\n3 3 3\ndirect\n0.811442 0.314698 0.000516 Ca\n0.831958 0.198150 0.603073 Ca\n0.494562 0.583224 0.799762 Ca\n0.145235 0.014680 0.107561 Mg\n0.500299 0.481243 0.383131 Mg\n0.167940 0.813106 0.423680 Mg\n0.453069 0.681057 0.129695 Zn\n0.794615 0.158637 0.298359 Zn\n0.169046 0.905658 0.778814 Zn\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.8982451021959745,
"density_atomic": 0.04034217818148195,
"volume": 223.09157327878796,
"volume_molar": 14.927653962830176,
"formula_full": "Ca3 Mg3 Zn3",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.0895331475000014,
"spacegroup": 1
},
{
"id": "oqmd-827666",
"created_at": "2022-09-04T15:22:47.698096Z",
"updated_at": "2022-09-04T15:22:47.698132Z",
"structure_string": "Ca3 Mg3 Zn3\n1.0\n5.190189 -0.140346 0.562721\n-2.719584 4.768885 -0.301584\n0.989206 -0.066461 9.487145\nCa Mg Zn\n3 3 3\ndirect\n0.247932 0.157505 0.076269 Ca\n0.492156 0.829284 0.307665 Ca\n0.711214 0.835483 0.806004 Ca\n0.129013 0.521933 0.629542 Mg\n0.428964 0.172118 0.676739 Mg\n0.980518 0.495171 0.942519 Mg\n0.831274 0.468030 0.230294 Zn\n0.165791 0.176093 0.407016 Zn\n0.779254 0.637591 0.489621 Zn\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.8286041788732157,
"density_atomic": 0.039372810016145975,
"volume": 228.58414210998112,
"volume_molar": 15.295176436557218,
"formula_full": "Ca3 Mg3 Zn3",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.0840617741666679,
"spacegroup": 1
}
]
}