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{
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{
"id": "oqmd-824467",
"created_at": "2022-09-04T15:22:20.148132Z",
"updated_at": "2022-09-04T15:22:20.148161Z",
"structure_string": "Li6 V4 O11\n1.0\n-5.158615 -7.925983 1.253227\n-2.896088 4.128110 -0.267301\n2.211207 0.415565 -4.454840\nLi O V\n6 11 4\ndirect\n0.298921 0.434852 0.244332 Li\n0.490203 0.072085 0.350968 Li\n0.665328 0.679254 0.428738 Li\n0.004783 0.948323 0.584866 Li\n0.188171 0.587017 0.692579 Li\n0.744004 0.502780 0.968017 Li\n0.432544 0.640951 0.039824 O\n0.587637 0.254253 0.113391 O\n0.791459 0.924635 0.214726 O\n0.982354 0.556031 0.307561 O\n0.147248 0.170702 0.409974 O\n0.338345 0.853110 0.517551 O\n0.505662 0.464348 0.625160 O\n0.696866 0.077587 0.724237 O\n0.902822 0.775318 0.822262 O\n0.067325 0.390990 0.917364 O\n0.245460 0.016155 0.955089 O\n0.927692 0.158043 0.073806 V\n0.098769 0.775305 0.119234 V\n0.376627 0.232128 0.790823 V\n0.562103 0.877861 0.883524 V\n",
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"formation_energy": -2.43019601884785,
"spacegroup": 1
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{
"id": "oqmd-824681",
"created_at": "2022-09-04T15:22:20.168405Z",
"updated_at": "2022-09-04T15:22:20.168422Z",
"structure_string": "Si2 H16 O12\n1.0\n5.026100 -0.125700 0.069139\n-2.624997 4.296488 -0.105239\n0.118612 -0.149666 9.389462\nH O Si\n16 12 2\ndirect\n0.602965 0.337457 0.067133 H\n0.457873 0.601621 0.150872 H\n0.437063 0.898945 0.161061 H\n0.904477 0.471850 0.161463 H\n0.988697 0.153262 0.200241 H\n0.688533 0.582569 0.321925 H\n0.435405 0.109272 0.336380 H\n0.181554 0.508594 0.402474 H\n0.651487 0.408842 0.571702 H\n0.105547 0.597890 0.654924 H\n0.540081 0.110492 0.661324 H\n0.360402 0.519174 0.667844 H\n0.830786 0.988073 0.697111 H\n0.420511 0.304778 0.826537 H\n0.899565 0.562594 0.833007 H\n0.488506 0.819134 0.903557 H\n0.990618 0.991429 0.139128 O\n0.667230 0.339225 0.166276 O\n0.308661 0.667054 0.166377 O\n0.991127 0.292185 0.394904 O\n0.677784 0.666618 0.417246 O\n0.311538 0.998649 0.420280 O\n0.009159 0.017682 0.638825 O\n0.335695 0.697452 0.659387 O\n0.659903 0.346127 0.669372 O\n0.708629 0.001678 0.894565 O\n0.012707 0.688567 0.918202 O\n0.335138 0.318467 0.920456 O\n0.998878 0.003838 0.464569 Si\n0.999619 0.996469 0.965460 Si\n",
"nsites": 30,
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"elements": [
"H",
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],
"chemical_system": "H-O-Si",
"density": 2.1989701208706887,
"density_atomic": 0.15031744118896245,
"volume": 199.57763891342003,
"volume_molar": 4.006282113616896,
"formula_full": "Si2 H16 O12",
"formula_reduced": "Si(H4O3)2",
"formula_anonymous": "AB6C8",
"formation_energy": -1.42410588151639,
"spacegroup": 1
},
{
"id": "oqmd-824715",
"created_at": "2022-09-04T15:22:20.177860Z",
"updated_at": "2022-09-04T15:22:20.177887Z",
"structure_string": "Fe2 H2 O6\n1.0\n-2.407886 4.184568 0.023022\n2.347820 4.148652 -0.012440\n0.012667 2.771376 -4.305570\nFe H O\n2 2 6\ndirect\n0.652830 0.690180 0.003410 Fe\n0.327916 0.348062 0.995385 Fe\n0.886775 0.793546 0.271473 H\n0.223039 0.987174 0.733112 H\n0.552565 0.306643 0.226724 O\n0.266362 0.950451 0.232169 O\n0.905660 0.586238 0.251418 O\n0.420782 0.767157 0.747535 O\n0.704421 0.105178 0.768595 O\n0.059641 0.465373 0.770180 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Fe-H-O",
"density": 4.0786557844941855,
"density_atomic": 0.11712909966596645,
"volume": 85.3758803620826,
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"formula_full": "Fe2 H2 O6",
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"formula_anonymous": "ABC3",
"formation_energy": -0.915761271646935,
"spacegroup": 1
},
{
"id": "oqmd-824679",
"created_at": "2022-09-04T15:22:20.426969Z",
"updated_at": "2022-09-04T15:22:20.426985Z",
"structure_string": "Si2 H15 O12\n1.0\n5.014944 -0.174378 0.110922\n-2.658183 4.284985 -0.143228\n0.214057 -0.198875 9.453552\nH O Si\n15 12 2\ndirect\n0.856648 0.543314 0.012074 H\n0.512681 0.376147 0.136081 H\n0.556795 0.884517 0.170950 H\n0.869994 0.557453 0.195085 H\n0.321737 0.867850 0.295672 H\n0.018489 0.323753 0.325444 H\n0.527388 0.664447 0.325939 H\n0.472630 0.253986 0.430521 H\n0.136044 0.549202 0.591364 H\n0.360583 0.912576 0.647529 H\n0.681297 0.544115 0.655801 H\n0.486361 0.323024 0.780558 H\n0.743036 0.003072 0.790254 H\n0.062030 0.691623 0.828341 H\n0.393987 0.596214 0.917436 H\n0.723167 0.404884 0.121522 O\n0.973603 0.052723 0.147437 O\n0.348111 0.732077 0.219423 O\n0.670608 0.641082 0.390893 O\n0.953404 0.287805 0.426391 O\n0.288125 0.024914 0.428122 O\n0.876481 0.931796 0.642823 O\n0.243285 0.685927 0.676831 O\n0.574838 0.316541 0.684412 O\n0.699657 0.008883 0.895387 O\n0.340155 0.375165 0.922637 O\n0.028019 0.745062 0.929603 O\n0.942108 0.973491 0.474533 Si\n0.005728 0.061729 0.979409 Si\n",
"nsites": 29,
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"density": 2.201540177750949,
"density_atomic": 0.14603362408648873,
"volume": 198.58440260870802,
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"formula_full": "Si2 H15 O12",
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"formula_anonymous": "A2B12C15",
"formation_energy": -1.35708293976923,
"spacegroup": 1
},
{
"id": "oqmd-824835",
"created_at": "2022-09-04T15:22:20.769019Z",
"updated_at": "2022-09-04T15:22:20.769050Z",
"structure_string": "B4 H11 O12\n1.0\n2.924065 0.026818 -0.052739\n0.081284 8.436099 -0.287563\n-1.615463 -0.280071 7.500911\nB H O\n4 11 12\ndirect\n0.232050 0.195404 0.233742 B\n0.836536 0.725649 0.271272 B\n0.153043 0.298823 0.747356 B\n0.793875 0.794245 0.783324 B\n0.237661 0.394907 0.032979 H\n0.435311 0.712506 0.035360 H\n0.040709 0.996343 0.052383 H\n0.458979 0.423706 0.313331 H\n0.778463 0.944691 0.391228 H\n0.596823 0.218019 0.484196 H\n0.266965 0.749578 0.498057 H\n0.568694 0.586201 0.626623 H\n0.497546 0.996225 0.680185 H\n0.956316 0.518069 0.845888 H\n0.600782 0.154270 0.909061 H\n0.981264 0.114651 0.083357 O\n0.668148 0.639330 0.112187 O\n0.335315 0.351748 0.208147 O\n0.696665 0.880525 0.277899 O\n0.364763 0.139495 0.399594 O\n0.141510 0.657926 0.410578 O\n0.931432 0.341904 0.584191 O\n0.563028 0.882477 0.644201 O\n0.730011 0.629403 0.746783 O\n0.412368 0.162776 0.781951 O\n0.134288 0.409407 0.892707 O\n0.091942 0.844418 0.935256 O\n",
"nsites": 27,
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"elements": [
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],
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"density_atomic": 0.14668069149787846,
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"formula_full": "B4 H11 O12",
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"formula_anonymous": "A4B11C12",
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"spacegroup": 1
},
{
"id": "oqmd-824872",
"created_at": "2022-09-04T15:22:21.303447Z",
"updated_at": "2022-09-04T15:22:21.303470Z",
"structure_string": "Ge4 H6 O11\n1.0\n-4.839242 -8.944011 -0.556401\n-2.353605 4.428875 -0.097600\n1.285704 -0.088364 -4.445002\nGe H O\n4 6 11\ndirect\n0.425221 0.129628 0.028933 Ge\n0.931255 0.196001 0.044929 Ge\n0.108061 0.916264 0.054449 Ge\n0.568446 0.844290 0.926902 Ge\n0.823616 0.785053 0.358557 H\n0.007984 0.595671 0.472868 H\n0.775199 0.028562 0.521012 H\n0.259963 0.094347 0.590836 H\n0.158358 0.514869 0.761412 H\n0.814508 0.596582 0.806243 H\n0.578956 0.104468 0.243168 O\n0.101500 0.242690 0.245095 O\n0.961259 0.578556 0.268877 O\n0.286792 0.014301 0.286842 O\n0.793556 0.933164 0.313471 O\n0.394391 0.799216 0.747794 O\n0.060200 0.505309 0.795432 O\n0.755599 0.112094 0.797242 O\n0.912729 0.813503 0.808341 O\n0.253975 0.144652 0.809322 O\n0.564116 0.489393 0.893419 O\n",
"nsites": 21,
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"elements": [
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"chemical_system": "Ge-H-O",
"density": 4.065042527847804,
"density_atomic": 0.10877788682764143,
"volume": 193.0539433375324,
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"formula_full": "Ge4 H6 O11",
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"spacegroup": 1
},
{
"id": "oqmd-824830",
"created_at": "2022-09-04T15:22:21.407135Z",
"updated_at": "2022-09-04T15:22:21.407152Z",
"structure_string": "Ga4 H8 O11\n1.0\n-5.149894 -9.303702 0.306728\n-2.325337 4.482603 -0.040341\n1.755475 0.141365 -4.339715\nGa H O\n4 8 11\ndirect\n0.093534 0.894202 0.070785 Ga\n0.561692 0.821323 0.848840 Ga\n0.404281 0.106577 0.960373 Ga\n0.904293 0.161198 0.975527 Ga\n0.719730 0.655962 0.143673 H\n0.648213 0.223252 0.354562 H\n0.203423 0.450081 0.435042 H\n0.006927 0.578382 0.459508 H\n0.892289 0.767995 0.552536 H\n0.742898 0.335645 0.751627 H\n0.132764 0.478069 0.793512 H\n0.262635 0.328637 0.820909 H\n0.739687 0.872777 0.139524 O\n0.621742 0.253811 0.150836 O\n0.959118 0.574197 0.247218 O\n0.098365 0.247183 0.269582 O\n0.360953 0.191063 0.336710 O\n0.487268 0.349648 0.655065 O\n0.704052 0.099535 0.669783 O\n0.885055 0.775735 0.757740 O\n0.350229 0.687242 0.772157 O\n0.040752 0.479368 0.788529 O\n0.216723 0.089199 0.809792 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ga-H-O",
"density": 4.000056827305686,
"density_atomic": 0.11967731153109606,
"volume": 192.18346155799006,
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"formula_full": "Ga4 H8 O11",
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"spacegroup": 1
},
{
"id": "oqmd-824531",
"created_at": "2022-09-04T15:22:21.586306Z",
"updated_at": "2022-09-04T15:22:21.586333Z",
"structure_string": "Sr2 Fe1 F6\n1.0\n4.118023 -0.056448 0.027309\n0.048271 4.820803 0.459346\n0.110007 1.931541 6.934923\nF Fe Sr\n6 1 2\ndirect\n0.296918 0.825455 0.041979 F\n0.794054 0.035614 0.250409 F\n0.286584 0.447001 0.456446 F\n0.285518 0.912761 0.531611 F\n0.779682 0.062872 0.715651 F\n0.259212 0.428346 0.831418 F\n0.277697 0.048745 0.759350 Fe\n0.297070 0.270693 0.183544 Sr\n0.783366 0.629713 0.573087 Sr\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.2754458640930375,
"density_atomic": 0.06715228568446015,
"volume": 134.02373289704283,
"volume_molar": 8.967886496518163,
"formula_full": "Sr2 Fe1 F6",
"formula_reduced": "Sr2FeF6",
"formula_anonymous": "AB2C6",
"formation_energy": -3.4255462160874,
"spacegroup": 1
},
{
"id": "oqmd-824624",
"created_at": "2022-09-04T15:22:21.836842Z",
"updated_at": "2022-09-04T15:22:21.836863Z",
"structure_string": "Sr1 Fe2 F6\n1.0\n3.765531 0.167615 -0.112486\n-0.716847 4.561577 0.116980\n-1.836948 -1.743751 6.657755\nF Fe Sr\n6 2 1\ndirect\n0.468896 0.728071 0.131679 F\n0.988541 0.369262 0.212096 F\n0.508055 0.174509 0.433746 F\n0.926555 0.792748 0.513430 F\n0.197878 0.422953 0.730272 F\n0.735576 0.915237 0.840583 F\n0.295793 0.753119 0.370935 Fe\n0.633585 0.538261 0.638495 Fe\n0.362432 0.174705 0.012875 Sr\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.531475995567974,
"density_atomic": 0.0783920677076829,
"volume": 114.80753427196494,
"volume_molar": 7.682079241047745,
"formula_full": "Sr1 Fe2 F6",
"formula_reduced": "SrFe2F6",
"formula_anonymous": "AB2C6",
"formation_energy": -2.7570074260874,
"spacegroup": 1
},
{
"id": "oqmd-824787",
"created_at": "2022-09-04T15:22:22.035318Z",
"updated_at": "2022-09-04T15:22:22.035346Z",
"structure_string": "Zn4 H8 O11\n1.0\n-5.498663 -8.887844 -1.083848\n-2.497812 4.322284 0.364684\n1.641705 -0.436809 -4.227051\nH O Zn\n8 11 4\ndirect\n0.055908 0.744954 0.389141 H\n0.154752 0.453564 0.463865 H\n0.566453 0.336499 0.472373 H\n0.837381 0.782843 0.619228 H\n0.341320 0.526506 0.647879 H\n0.153403 0.188519 0.734004 H\n0.771708 0.372618 0.742686 H\n0.613605 0.448447 0.974111 H\n0.260169 0.848432 0.211198 O\n0.964585 0.581971 0.227022 O\n0.288851 0.626297 0.229922 O\n0.566317 0.255081 0.238081 O\n0.731195 0.950278 0.397825 O\n0.075390 0.334984 0.565809 O\n0.412787 0.746085 0.657022 O\n0.739354 0.139412 0.728130 O\n0.189406 0.057165 0.796059 O\n0.863850 0.758343 0.812368 O\n0.550193 0.459827 0.819961 O\n0.578010 0.881239 0.042963 Zn\n0.905788 0.132654 0.196222 Zn\n0.034234 0.675805 0.861759 Zn\n0.380257 0.116164 0.932360 Zn\n",
"nsites": 23,
"nelements": 3,
"elements": [
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],
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"density_atomic": 0.11818152672020378,
"volume": 194.61586457968835,
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"formula_full": "Zn4 H8 O11",
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"formula_anonymous": "A4B8C11",
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"spacegroup": 1
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{
"id": "oqmd-824738",
"created_at": "2022-09-04T15:22:22.073611Z",
"updated_at": "2022-09-04T15:22:22.073642Z",
"structure_string": "Zr2 H1 O6\n1.0\n-2.744789 -5.735223 -0.483774\n-2.381159 5.562777 0.362817\n1.444521 -0.192840 -3.458351\nH O Zr\n1 6 2\ndirect\n0.510394 0.564249 0.562622 H\n0.242167 0.242320 0.189273 O\n0.902395 0.593855 0.270975 O\n0.479314 0.992318 0.310478 O\n0.486375 0.034462 0.679184 O\n0.064335 0.434517 0.717000 O\n0.694455 0.760759 0.782453 O\n0.914394 0.230860 0.115231 Zr\n0.053058 0.799802 0.872787 Zr\n",
"nsites": 9,
"nelements": 3,
"elements": [
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],
"chemical_system": "H-O-Zr",
"density": 4.617299337443821,
"density_atomic": 0.08955167058424181,
"volume": 100.50063769088086,
"volume_molar": 6.724766518269399,
"formula_full": "Zr2 H1 O6",
"formula_reduced": "Zr2HO6",
"formula_anonymous": "AB2C6",
"formation_energy": -2.50205306638408,
"spacegroup": 1
},
{
"id": "oqmd-824852",
"created_at": "2022-09-04T15:22:21.860737Z",
"updated_at": "2022-09-04T15:22:21.860769Z",
"structure_string": "Sn4 H6 O11\n1.0\n-5.253267 -9.737397 -0.035929\n-2.693151 4.875391 0.162648\n1.938481 -0.116603 -4.646679\nH O Sn\n6 11 4\ndirect\n0.787536 0.752047 0.246237 H\n0.399826 0.178312 0.483377 H\n0.071008 0.727301 0.490758 H\n0.295149 0.500196 0.492165 H\n0.101136 0.253435 0.556483 H\n0.735933 0.006720 0.560831 H\n0.545485 0.008307 0.192398 O\n0.781752 0.923069 0.249162 O\n0.332295 0.123957 0.283831 O\n0.980019 0.584355 0.285650 O\n0.118592 0.230985 0.364137 O\n0.398983 0.707196 0.612336 O\n0.201083 0.972680 0.746159 O\n0.740690 0.053638 0.768024 O\n0.521437 0.346926 0.799472 O\n0.910153 0.792095 0.816112 O\n0.092737 0.461112 0.874420 O\n0.091576 0.835348 0.039021 Sn\n0.949880 0.185315 0.049537 Sn\n0.579191 0.764043 0.909721 Sn\n0.388090 0.008009 0.930068 Sn\n",
"nsites": 21,
"nelements": 3,
"elements": [
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],
"chemical_system": "H-O-Sn",
"density": 4.58263590588034,
"density_atomic": 0.08822645394334254,
"volume": 238.02384728605125,
"volume_molar": 6.825776726634975,
"formula_full": "Sn4 H6 O11",
"formula_reduced": "Sn4H6O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -1.42528044024648,
"spacegroup": 1
}
]
}