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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=7",
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"results": [
{
"id": "oqmd-20516",
"created_at": "2022-09-04T14:59:32.008831Z",
"updated_at": "2022-09-04T14:59:32.008857Z",
"structure_string": "Na1 Ti2 H1 O5\n1.0\n-0.000511 -0.154528 3.020383\n-3.688774 0.081700 0.008348\n1.771512 -9.051296 -1.244859\nH Na O Ti\n1 1 5 2\ndirect\n0.237342 0.839564 0.884150 H\n0.608828 0.407023 0.999456 Na\n0.782808 0.603829 0.252783 O\n0.332756 0.206149 0.439222 O\n0.860849 0.762604 0.545676 O\n0.409863 0.351823 0.732124 O\n0.072257 0.903338 0.971615 O\n0.311555 0.670137 0.369737 Ti\n0.878737 0.300522 0.615235 Ti\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.08900731829952879,
"volume": 101.11528098973909,
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"formula_full": "Na1 Ti2 H1 O5",
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{
"id": "oqmd-14462",
"created_at": "2022-09-04T15:00:16.228905Z",
"updated_at": "2022-09-04T15:00:16.228926Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n2.547594 -4.453705 -0.006305\n5.131257 0.002611 -0.001638\n-1.912601 -0.232396 6.995474\nAl H O Si\n2 4 9 2\ndirect\n0.339122 0.122325 0.478834 Al\n0.010898 0.793947 0.480922 Al\n0.870764 0.208774 0.326025 H\n0.376577 0.853440 0.736707 H\n0.988513 0.548216 0.740137 H\n0.659136 0.233047 0.743478 H\n0.553339 0.415964 0.010661 O\n0.299252 0.399787 0.314917 O\n0.675800 0.776342 0.316722 O\n0.059903 0.017573 0.322194 O\n0.048430 0.510141 0.608446 O\n0.667350 0.131499 0.608711 O\n0.289674 0.890480 0.614354 O\n0.003292 0.501637 0.987962 O\n0.462650 0.955618 0.988690 O\n0.325977 0.326667 0.085705 Si\n0.668730 0.668842 0.088133 Si\n",
"nsites": 17,
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"elements": [
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"O",
"Si"
],
"chemical_system": "Al-H-O-Si",
"density": 2.680835881722575,
"density_atomic": 0.10631152885114131,
"volume": 159.90739841399144,
"volume_molar": 5.66461683420269,
"formula_full": "Al2 Si2 H4 O9",
"formula_reduced": "Al2Si2H4O9",
"formula_anonymous": "A2B2C4D9",
"formation_energy": -2.46437249244974,
"spacegroup": 1
},
{
"id": "oqmd-13349",
"created_at": "2022-09-04T15:00:39.584380Z",
"updated_at": "2022-09-04T15:00:39.584401Z",
"structure_string": "Ca2 B5 H2 Cl1 O10\n1.0\n6.411534 -0.011326 0.006930\n-1.792302 6.285061 0.001601\n-3.000179 2.248282 5.013240\nB Ca Cl H O\n5 2 1 2 10\ndirect\n0.552447 0.022980 0.070782 B\n0.470808 0.870370 0.468911 B\n0.883474 0.004001 0.484228 B\n0.331730 0.092154 0.600399 B\n0.448788 0.421647 0.714000 B\n0.451913 0.550357 0.107273 Ca\n0.999544 0.000993 0.997353 Ca\n0.978470 0.475787 0.808876 Cl\n0.933380 0.485803 0.178829 H\n0.974528 0.536192 0.423478 H\n0.418254 0.849290 0.224263 O\n0.888159 0.584119 0.227791 O\n0.813510 0.009107 0.238594 O\n0.304150 0.029763 0.397193 O\n0.398168 0.351777 0.517565 O\n0.720537 0.963082 0.584469 O\n0.109804 0.054709 0.639485 O\n0.441976 0.643265 0.674340 O\n0.514367 0.964765 0.860212 O\n0.486795 0.262742 0.973162 O\n",
"nsites": 20,
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"elements": [
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"H",
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],
"chemical_system": "B-Ca-Cl-H-O",
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"density_atomic": 0.09901191037634136,
"volume": 201.99590053338622,
"volume_molar": 6.082238729775054,
"formula_full": "Ca2 B5 H2 Cl1 O10",
"formula_reduced": "Ca2B5H2ClO10",
"formula_anonymous": "AB2C2D5E10",
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"spacegroup": 1
},
{
"id": "oqmd-12048",
"created_at": "2022-09-04T15:01:41.803683Z",
"updated_at": "2022-09-04T15:01:41.803715Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-1.002906 4.455472 0.003561\n-0.005322 -0.079686 7.434439\n9.768313 -0.037202 3.717086\nH O Rb Se\n3 12 3 3\ndirect\n0.147222 0.553781 0.315928 H\n0.851973 0.871135 0.682883 H\n0.536281 0.871251 0.993678 H\n0.300168 0.833568 0.064441 O\n0.937835 0.060481 0.130373 O\n0.525278 0.343075 0.204615 O\n0.923901 0.589830 0.258741 O\n0.463293 0.516322 0.392561 O\n0.908306 0.231855 0.465239 O\n0.087805 0.695092 0.535308 O\n0.536049 0.910502 0.607100 O\n0.075781 0.849728 0.740516 O\n0.470031 0.550569 0.796102 O\n0.053958 0.189903 0.867052 O\n0.710052 0.888463 0.935951 O\n0.574604 0.921002 0.329825 Rb\n0.425829 0.252263 0.670878 Rb\n0.001983 0.489616 0.999362 Rb\n0.010250 0.001037 0.002083 Se\n0.698441 0.407896 0.334447 Se\n0.298861 0.743040 0.665696 Se\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Rb",
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],
"chemical_system": "H-O-Rb-Se",
"density": 3.5311565919528682,
"density_atomic": 0.06487978353444003,
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"formula_full": "Rb3 H3 Se3 O12",
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"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "oqmd-7066",
"created_at": "2022-09-04T15:04:27.228842Z",
"updated_at": "2022-09-04T15:04:27.228869Z",
"structure_string": "Ba1 Sb2 F12\n1.0\n5.218979 0.048215 -0.167882\n-2.375961 4.337587 0.305418\n-1.932843 -2.721808 8.134616\nBa F Sb\n1 12 2\ndirect\n0.082021 0.177443 0.099552 Ba\n0.525384 0.144850 0.021119 F\n0.960595 0.660319 0.234905 F\n0.537981 0.166842 0.313756 F\n0.102668 0.307961 0.387775 F\n0.689600 0.750038 0.429848 F\n0.314389 0.929985 0.533722 F\n0.948429 0.426354 0.633845 F\n0.516429 0.502412 0.658227 F\n0.098520 0.008659 0.751356 F\n0.683140 0.035471 0.794563 F\n0.960925 0.614020 0.943382 F\n0.462175 0.591794 0.956663 F\n0.922991 0.551398 0.437998 Sb\n0.526749 0.302449 0.825289 Sb\n",
"nsites": 15,
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"elements": [
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"F",
"Sb"
],
"chemical_system": "Ba-F-Sb",
"density": 5.409264125018157,
"density_atomic": 0.0802575406187313,
"volume": 186.8983261181461,
"volume_molar": 7.503520184612402,
"formula_full": "Ba1 Sb2 F12",
"formula_reduced": "BaSb2F12",
"formula_anonymous": "AB2C12",
"formation_energy": -2.84683550663822,
"spacegroup": 1
},
{
"id": "oqmd-17047",
"created_at": "2022-09-04T15:15:46.969272Z",
"updated_at": "2022-09-04T15:15:46.969300Z",
"structure_string": "Tl6 Sb2 S8\n1.0\n6.396460 -0.021794 -0.031729\n-1.580711 6.334983 -0.037234\n-1.807242 -1.503835 11.782036\nS Sb Tl\n8 2 6\ndirect\n0.512101 0.053301 0.058934 S\n0.074981 0.200367 0.260779 S\n0.706119 0.585575 0.261950 S\n0.547087 0.045110 0.386165 S\n0.988265 0.448793 0.592000 S\n0.832677 0.908914 0.717212 S\n0.464141 0.292549 0.719518 S\n0.029123 0.442303 0.920044 S\n0.707342 0.222591 0.243575 Sb\n0.832006 0.272340 0.735310 Sb\n0.978800 0.002441 0.003723 Tl\n0.230210 0.685723 0.202258 Tl\n0.016914 0.978317 0.481112 Tl\n0.506138 0.501130 0.496678 Tl\n0.308935 0.808771 0.775643 Tl\n0.562859 0.494872 0.975297 Tl\n",
"nsites": 16,
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"elements": [
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"Sb",
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],
"chemical_system": "S-Sb-Tl",
"density": 6.0195869584445765,
"density_atomic": 0.033597835136133465,
"volume": 476.22115934465313,
"volume_molar": 17.924192840399318,
"formula_full": "Tl6 Sb2 S8",
"formula_reduced": "Tl3SbS4",
"formula_anonymous": "AB3C4",
"formation_energy": -0.443069237006679,
"spacegroup": 1
},
{
"id": "oqmd-2677",
"created_at": "2022-09-04T15:15:47.172781Z",
"updated_at": "2022-09-04T15:15:47.172810Z",
"structure_string": "B6 H14 C2 O2\n1.0\n8.124219 -0.080665 0.007020\n-1.399075 5.321608 0.039544\n1.363195 -0.862023 5.378519\nB C H O\n6 2 14 2\ndirect\n0.358720 0.165055 0.256413 B\n0.217607 0.390479 0.381118 B\n0.757724 0.789356 0.413957 B\n0.239494 0.199339 0.578110 B\n0.763734 0.585641 0.611858 B\n0.644197 0.836524 0.736059 B\n0.252174 0.945450 0.106262 C\n0.753790 0.052202 0.885237 C\n0.447372 0.314211 0.117911 H\n0.113887 0.342752 0.247932 H\n0.658874 0.707517 0.274157 H\n0.452759 0.078994 0.337974 H\n0.864129 0.983626 0.379420 H\n0.856085 0.627000 0.388169 H\n0.296938 0.606055 0.419218 H\n0.114590 0.314671 0.586275 H\n0.672116 0.376128 0.591408 H\n0.156946 0.988952 0.611477 H\n0.540301 0.920534 0.674889 H\n0.327388 0.315542 0.724656 H\n0.875123 0.627755 0.731503 H\n0.565294 0.689136 0.882024 H\n0.836001 0.211784 0.000366 O\n0.166756 0.783295 0.997618 O\n",
"nsites": 24,
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"elements": [
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"C",
"H",
"O"
],
"chemical_system": "B-C-H-O",
"density": 0.9655874225871094,
"density_atomic": 0.10337808164985773,
"volume": 232.1575291103598,
"volume_molar": 5.825355494984934,
"formula_full": "B6 H14 C2 O2",
"formula_reduced": "B3H7CO",
"formula_anonymous": "ABC3D7",
"formation_energy": -0.155746756138999,
"spacegroup": 1
},
{
"id": "oqmd-15729",
"created_at": "2022-09-04T15:15:47.186409Z",
"updated_at": "2022-09-04T15:15:47.186434Z",
"structure_string": "Li2 Al2 Si4 H4 O14\n1.0\n8.520918 -0.003567 -0.047573\n0.003565 4.884839 0.004860\n-3.144459 0.025041 6.919845\nAl H Li O Si\n2 4 2 14 4\ndirect\n0.901114 0.371167 0.906719 Al\n0.377976 0.882947 0.935859 Al\n0.315664 0.298195 0.492132 H\n0.485846 0.165346 0.500462 H\n0.515289 0.659797 0.523780 H\n0.683574 0.793464 0.528891 H\n0.320851 0.371985 0.168399 Li\n0.692804 0.875439 0.855117 Li\n0.449460 0.207239 0.034155 O\n0.093319 0.197860 0.050202 O\n0.266132 0.736807 0.060079 O\n0.731880 0.412428 0.295380 O\n0.159162 0.823112 0.325036 O\n0.922636 0.967808 0.453493 O\n0.410688 0.329803 0.453602 O\n0.065205 0.466694 0.518157 O\n0.589063 0.826264 0.567346 O\n0.837928 0.322135 0.663014 O\n0.255904 0.909264 0.690240 O\n0.730884 0.242407 0.957146 O\n0.925495 0.721411 0.962204 O\n0.562013 0.688909 0.973092 O\n0.619873 0.383675 0.061977 Si\n0.107247 0.871028 0.096210 Si\n0.890705 0.291322 0.486323 Si\n0.101097 0.793722 0.501406 Si\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"H",
"Li",
"O",
"Si"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 2.3594173416750306,
"density_atomic": 0.09049923602727997,
"volume": 287.2952429362232,
"volume_molar": 6.654355356308968,
"formula_full": "Li2 Al2 Si4 H4 O14",
"formula_reduced": "LiAlSi2H2O7",
"formula_anonymous": "ABC2D2E7",
"formation_energy": -2.6224233031169,
"spacegroup": 1
},
{
"id": "oqmd-1779",
"created_at": "2022-09-04T15:15:47.355266Z",
"updated_at": "2022-09-04T15:15:47.355297Z",
"structure_string": "Ca4 P4 H4 O16\n1.0\n6.863756 -0.010876 -0.006435\n0.181372 6.582624 -0.012602\n-1.665587 -0.729816 6.699869\nCa H O P\n4 4 16 4\ndirect\n0.290618 0.435259 0.270172 Ca\n0.837852 0.163434 0.333254 Ca\n0.184423 0.832047 0.665012 Ca\n0.700726 0.565064 0.724638 Ca\n0.535764 0.746282 0.048240 H\n0.533214 0.122810 0.464824 H\n0.470304 0.261062 0.956869 H\n0.992825 0.000797 0.982591 H\n0.337820 0.840793 0.017879 O\n0.674623 0.669414 0.060268 O\n0.102046 0.077867 0.165722 O\n0.960387 0.476314 0.252356 O\n0.465476 0.102008 0.311612 O\n0.274971 0.783449 0.351459 O\n0.644994 0.502977 0.367495 O\n0.858716 0.822932 0.408382 O\n0.135974 0.173302 0.599429 O\n0.350172 0.488272 0.630845 O\n0.690237 0.200278 0.636518 O\n0.537945 0.883330 0.710137 O\n0.036917 0.521837 0.753430 O\n0.904911 0.938530 0.838346 O\n0.327326 0.331138 0.943617 O\n0.668834 0.172309 0.989005 O\n0.289790 0.939136 0.211746 P\n0.789763 0.621847 0.279777 P\n0.206584 0.375861 0.724575 P\n0.693987 0.050149 0.793697 P\n",
"nsites": 28,
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"elements": [
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"P"
],
"chemical_system": "Ca-H-O-P",
"density": 2.986590740046548,
"density_atomic": 0.09253431237892576,
"volume": 302.5904583949431,
"volume_molar": 6.508008332454539,
"formula_full": "Ca4 P4 H4 O16",
"formula_reduced": "CaPHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.68461705530845,
"spacegroup": 1
},
{
"id": "oqmd-16309",
"created_at": "2022-09-04T15:15:47.377137Z",
"updated_at": "2022-09-04T15:15:47.377162Z",
"structure_string": "Ga2 Te4 O11\n1.0\n5.063423 -0.011204 -0.023951\n2.242987 6.104724 0.040107\n0.064873 2.258764 7.707079\nGa O Te\n2 11 4\ndirect\n0.926027 0.959288 0.027049 Ga\n0.602472 0.583537 0.386006 Ga\n0.856281 0.682620 0.050425 O\n0.943637 0.133355 0.179025 O\n0.284822 0.678360 0.218824 O\n0.639645 0.875128 0.323329 O\n0.986989 0.393516 0.391922 O\n0.549211 0.269930 0.408261 O\n0.490240 0.558408 0.612347 O\n0.653789 0.893453 0.690109 O\n0.018495 0.434170 0.823229 O\n0.177434 0.963117 0.854220 O\n0.568845 0.180734 0.917865 O\n0.186965 0.423133 0.188316 Te\n0.866417 0.002418 0.416071 Te\n0.320699 0.197577 0.732552 Te\n0.624833 0.606456 0.820549 Te\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ga",
"O",
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],
"chemical_system": "Ga-O-Te",
"density": 5.765437850955382,
"density_atomic": 0.07147209626826047,
"volume": 237.85506355085613,
"volume_molar": 8.425862783423536,
"formula_full": "Ga2 Te4 O11",
"formula_reduced": "Ga2Te4O11",
"formula_anonymous": "A2B4C11",
"formation_energy": -1.52352221635292,
"spacegroup": 1
},
{
"id": "oqmd-22328",
"created_at": "2022-09-04T15:15:47.822857Z",
"updated_at": "2022-09-04T15:15:47.822873Z",
"structure_string": "Mg24 O24\n1.0\n3.528139 0.113270 -0.077774\n-1.665972 2.885446 -0.000023\n-2.606872 -1.505521 61.546284\nMg O\n24 24\ndirect\n0.036142 0.072294 0.000953 Mg\n0.351884 0.703762 0.037293 Mg\n0.109532 0.219059 0.092240 Mg\n0.806753 0.613495 0.130851 Mg\n0.499896 0.999787 0.166504 Mg\n0.193845 0.387688 0.202382 Mg\n0.892144 0.784288 0.241154 Mg\n0.646904 0.293811 0.295917 Mg\n0.961274 0.922538 0.331956 Mg\n0.422086 0.844167 0.381189 Mg\n0.111627 0.223248 0.429641 Mg\n0.809454 0.618898 0.466904 Mg\n0.501479 0.002960 0.501623 Mg\n0.193645 0.387299 0.536296 Mg\n0.894024 0.788053 0.572559 Mg\n0.615258 0.230525 0.619359 Mg\n0.986540 0.973082 0.663877 Mg\n0.389918 0.779828 0.713081 Mg\n0.106755 0.213500 0.760026 Mg\n0.806609 0.613219 0.796631 Mg\n0.497238 0.994481 0.831164 Mg\n0.189485 0.378972 0.866215 Mg\n0.889159 0.778323 0.903198 Mg\n0.582673 0.165348 0.951638 Mg\n0.366388 0.732782 0.003895 O\n0.681486 0.362962 0.035867 O\n0.780158 0.560316 0.095615 O\n0.477789 0.955573 0.133450 O\n0.788798 0.577503 0.165711 O\n0.211818 0.423723 0.168456 O\n0.522780 0.045560 0.200320 O\n0.221298 0.442591 0.238203 O\n0.317395 0.634798 0.297881 O\n0.631561 0.263116 0.329430 O\n0.782206 0.564410 0.433070 O\n0.480428 0.960847 0.468835 O\n0.790809 0.581445 0.500905 O\n0.212600 0.425375 0.502966 O\n0.522479 0.044965 0.534775 O\n0.222336 0.444671 0.569834 O\n0.622945 0.245911 0.666330 O\n0.384613 0.769207 0.671296 O\n0.778211 0.556420 0.763316 O\n0.477716 0.955431 0.798657 O\n0.786522 0.572931 0.830923 O\n0.208815 0.417777 0.832858 O\n0.518317 0.036637 0.864553 O\n0.218217 0.436434 0.900237 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mg-O",
"density": 2.520037892244497,
"density_atomic": 0.07530702808067893,
"volume": 637.3907087207849,
"volume_molar": 7.996784514651514,
"formula_full": "Mg24 O24",
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"formula_anonymous": "AB",
"formation_energy": -1.87931401210605,
"spacegroup": 1
},
{
"id": "oqmd-8127",
"created_at": "2022-09-04T15:15:47.942236Z",
"updated_at": "2022-09-04T15:15:47.942254Z",
"structure_string": "Mo8 N8\n1.0\n6.545438 0.114823 -0.318241\n-3.248566 5.707502 -0.200823\n-0.192477 -0.299472 4.724993\nMo N\n8 8\ndirect\n0.969764 0.019590 0.098504 Mo\n0.472131 0.173704 0.207019 Mo\n0.136309 0.530164 0.211126 Mo\n0.611343 0.641258 0.354643 Mo\n0.714380 0.065607 0.600795 Mo\n0.190562 0.892187 0.627979 Mo\n0.333812 0.406773 0.777227 Mo\n0.783916 0.528582 0.848841 Mo\n0.936920 0.720294 0.251670 N\n0.834273 0.235072 0.257310 N\n0.292863 0.335763 0.329268 N\n0.418667 0.848163 0.344157 N\n0.028336 0.086594 0.700767 N\n0.129694 0.586621 0.782410 N\n0.507166 0.180288 0.795958 N\n0.639869 0.749348 0.812323 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 8.241040576534584,
"density_atomic": 0.09027775527216995,
"volume": 177.23081341315032,
"volume_molar": 6.670680658645545,
"formula_full": "Mo8 N8",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"formation_energy": -0.227348159546752,
"spacegroup": 1
}
]
}