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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=74",
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{
"id": "oqmd-824673",
"created_at": "2022-09-04T15:22:45.039067Z",
"updated_at": "2022-09-04T15:22:45.039094Z",
"structure_string": "Ce1 Sb4 S2\n1.0\n4.249665 -0.000018 -0.001102\n-2.124630 3.677551 0.001866\n-0.241035 -1.739840 13.945421\nCe S Sb\n1 2 4\ndirect\n0.743284 0.822053 0.339869 Ce\n0.376775 0.101310 0.228024 S\n0.108431 0.537286 0.449118 S\n0.006818 0.393278 0.065185 Sb\n0.835211 0.914082 0.615056 Sb\n0.534678 0.305659 0.728347 Sb\n0.639150 0.667808 0.951390 Sb\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"S",
"Sb"
],
"chemical_system": "Ce-S-Sb",
"density": 5.266783464035933,
"density_atomic": 0.032117123692188075,
"volume": 217.9522695459378,
"volume_molar": 18.75056065952998,
"formula_full": "Ce1 Sb4 S2",
"formula_reduced": "Ce(Sb2S)2",
"formula_anonymous": "AB2C4",
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{
"id": "oqmd-824570",
"created_at": "2022-09-04T15:22:45.107892Z",
"updated_at": "2022-09-04T15:22:45.107920Z",
"structure_string": "Li3 Sb2 P1\n1.0\n4.824828 -0.001696 0.008025\n1.269874 4.684972 0.008210\n1.074615 0.940366 5.507094\nLi P Sb\n3 1 2\ndirect\n0.131830 0.011190 0.138274 Li\n0.681844 0.558801 0.357657 Li\n0.800065 0.899243 0.713594 Li\n0.589840 0.097961 0.260566 P\n0.172445 0.291516 0.594310 Sb\n0.409779 0.521534 0.913689 Sb\n",
"nsites": 6,
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"elements": [
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"Sb"
],
"chemical_system": "Li-P-Sb",
"density": 3.9411418337644535,
"density_atomic": 0.04822098967668362,
"volume": 124.4271434541127,
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"formula_full": "Li3 Sb2 P1",
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"formula_anonymous": "AB2C3",
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{
"id": "oqmd-824995",
"created_at": "2022-09-04T15:22:45.132643Z",
"updated_at": "2022-09-04T15:22:45.132668Z",
"structure_string": "Li6 Ni4 O12\n1.0\n-2.427683 -4.161769 -0.000872\n-2.390600 4.140062 0.032505\n3.331141 -0.022339 -9.274724\nLi Ni O\n6 4 12\ndirect\n0.317356 0.645075 0.242021 Li\n0.988260 0.003204 0.242883 Li\n0.508700 0.497786 0.507219 Li\n0.372568 0.684509 0.750152 Li\n0.990820 0.027062 0.753504 Li\n0.504855 0.502003 0.997408 Li\n0.166125 0.833409 0.009437 Ni\n0.668903 0.334620 0.244897 Ni\n0.828854 0.162827 0.498846 Ni\n0.171437 0.836544 0.499341 Ni\n0.921300 0.592431 0.119649 O\n0.557880 0.926321 0.129253 O\n0.277790 0.237835 0.131371 O\n0.056782 0.414559 0.380195 O\n0.777529 0.758021 0.380887 O\n0.427844 0.072874 0.386552 O\n0.575541 0.928204 0.605506 O\n0.947894 0.578696 0.607998 O\n0.209445 0.214901 0.609283 O\n0.794690 0.743626 0.877717 O\n0.070142 0.450749 0.885751 O\n0.381230 0.038817 0.890131 O\n",
"nsites": 22,
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"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.2032129622533,
"density_atomic": 0.1188848720608706,
"volume": 185.05298124672845,
"volume_molar": 5.065523186933814,
"formula_full": "Li6 Ni4 O12",
"formula_reduced": "Li3(NiO3)2",
"formula_anonymous": "A2B3C6",
"formation_energy": -1.15414678392254,
"spacegroup": 1
},
{
"id": "oqmd-825255",
"created_at": "2022-09-04T15:22:45.194016Z",
"updated_at": "2022-09-04T15:22:45.194043Z",
"structure_string": "Li6 Co4 O11\n1.0\n-4.754971 -8.281610 -0.153614\n-2.580864 4.259913 0.112533\n1.720768 -0.147394 -4.688919\nCo Li O\n4 6 11\ndirect\n0.590107 0.840861 0.005958 Co\n0.921170 0.162959 0.011803 Co\n0.322122 0.359218 0.490318 Co\n0.417257 0.166756 0.967724 Co\n0.996157 0.962726 0.479549 Li\n0.678680 0.666520 0.486208 Li\n0.538207 0.025448 0.523235 Li\n0.112676 0.620915 0.561335 Li\n0.775975 0.519797 0.971905 Li\n0.241220 0.451481 0.993325 Li\n0.784866 0.919589 0.219321 O\n0.585836 0.192761 0.220823 O\n0.455231 0.561192 0.224507 O\n0.953835 0.540773 0.234040 O\n0.128694 0.265673 0.277690 O\n0.231147 0.086784 0.707101 O\n0.539620 0.446914 0.738995 O\n0.391444 0.773204 0.769243 O\n0.895742 0.823417 0.774540 O\n0.714739 0.068273 0.795765 O\n0.047373 0.444400 0.847403 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Co",
"Li",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.8690173492149116,
"density_atomic": 0.10792349650700439,
"volume": 194.58227985262755,
"volume_molar": 5.580008946067786,
"formula_full": "Li6 Co4 O11",
"formula_reduced": "Li6Co4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -1.39708854487662,
"spacegroup": 1
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{
"id": "oqmd-824675",
"created_at": "2022-09-04T15:22:45.107962Z",
"updated_at": "2022-09-04T15:22:45.107983Z",
"structure_string": "Ce1 Sb4 S2\n1.0\n3.887930 0.002358 -0.001022\n0.029273 4.228140 0.003923\n0.864911 1.773385 12.979138\nCe S Sb\n1 2 4\ndirect\n0.999097 0.578747 0.642298 Ce\n0.511194 0.102650 0.585793 S\n0.463756 0.616279 0.803363 S\n0.857389 0.548126 0.064140 Sb\n0.138909 0.217143 0.253223 Sb\n0.832442 0.664671 0.379283 Sb\n0.383144 0.202572 0.958113 Sb\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"S",
"Sb"
],
"chemical_system": "Ce-S-Sb",
"density": 5.380747099015376,
"density_atomic": 0.032812079956488584,
"volume": 213.3360643178535,
"volume_molar": 18.35342583580753,
"formula_full": "Ce1 Sb4 S2",
"formula_reduced": "Ce(Sb2S)2",
"formula_anonymous": "AB2C4",
"formation_energy": -0.631429777932388,
"spacegroup": 1
},
{
"id": "oqmd-825254",
"created_at": "2022-09-04T15:22:45.180002Z",
"updated_at": "2022-09-04T15:22:45.180027Z",
"structure_string": "Li6 V4 O11\n1.0\n-5.267470 -7.889632 1.281161\n-2.886959 4.065919 -0.240156\n2.261837 0.424468 -4.464923\nLi O V\n6 11 4\ndirect\n0.297890 0.445312 0.239552 Li\n0.483674 0.062013 0.331614 Li\n0.661408 0.672813 0.410914 Li\n0.998790 0.960851 0.571030 Li\n0.183342 0.582498 0.674964 Li\n0.744414 0.520975 0.954818 Li\n0.427392 0.638628 0.036930 O\n0.588777 0.247452 0.093097 O\n0.790120 0.935683 0.199516 O\n0.978818 0.547011 0.281789 O\n0.143082 0.171629 0.397555 O\n0.333450 0.846819 0.506773 O\n0.516132 0.503198 0.613621 O\n0.708284 0.103976 0.708972 O\n0.896254 0.793931 0.814090 O\n0.059400 0.381003 0.893825 O\n0.234475 0.995766 0.960514 O\n0.913553 0.163653 0.019148 V\n0.114003 0.802040 0.125709 V\n0.373629 0.242648 0.777555 V\n0.564141 0.875031 0.881225 V\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"O",
"V"
],
"chemical_system": "Li-O-V",
"density": 3.727679641240037,
"density_atomic": 0.11186872352023083,
"volume": 187.72002879073048,
"volume_molar": 5.383221127852531,
"formula_full": "Li6 V4 O11",
"formula_reduced": "Li6V4O11",
"formula_anonymous": "A4B6C11",
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"spacegroup": 1
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{
"id": "oqmd-824536",
"created_at": "2022-09-04T15:22:45.636537Z",
"updated_at": "2022-09-04T15:22:45.636564Z",
"structure_string": "Sr2 Fe1 F6\n1.0\n4.074377 0.006006 -0.011882\n1.898514 4.365681 -0.006410\n-0.037629 1.006870 7.612456\nF Fe Sr\n6 1 2\ndirect\n0.535422 0.273696 0.103871 F\n0.284439 0.767137 0.262306 F\n0.030647 0.272115 0.542403 F\n0.344197 0.676506 0.730673 F\n0.084119 0.176497 0.903448 F\n0.802152 0.742211 0.984054 F\n0.309060 0.727430 0.990292 Fe\n0.003651 0.342811 0.241992 Sr\n0.604138 0.127318 0.715925 Sr\n",
"nsites": 9,
"nelements": 3,
"elements": [
"F",
"Fe",
"Sr"
],
"chemical_system": "F-Fe-Sr",
"density": 4.234463233514632,
"density_atomic": 0.06650859204309872,
"volume": 135.32086191462065,
"volume_molar": 9.054680869048541,
"formula_full": "Sr2 Fe1 F6",
"formula_reduced": "Sr2FeF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 1
},
{
"id": "oqmd-824591",
"created_at": "2022-09-04T15:22:45.639155Z",
"updated_at": "2022-09-04T15:22:45.639171Z",
"structure_string": "Fe2 Sn1 Cl6\n1.0\n6.389385 0.061958 -0.027935\n1.729477 6.472692 0.071112\n-0.035246 3.369496 6.026919\nCl Fe Sn\n6 2 1\ndirect\n0.730241 0.885338 0.077300 Cl\n0.735014 0.363112 0.101493 Cl\n0.311909 0.674783 0.275525 Cl\n0.613793 0.876233 0.576733 Cl\n0.251361 0.175235 0.762350 Cl\n0.189650 0.636131 0.823107 Cl\n0.465876 0.756287 0.924373 Fe\n0.475203 0.291175 0.934104 Fe\n0.684750 0.519510 0.510817 Sn\n",
"nsites": 9,
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"elements": [
"Cl",
"Fe",
"Sn"
],
"chemical_system": "Cl-Fe-Sn",
"density": 2.980137609528017,
"density_atomic": 0.036451074786974805,
"volume": 246.90629981687132,
"volume_molar": 16.521161022532905,
"formula_full": "Fe2 Sn1 Cl6",
"formula_reduced": "Fe2SnCl6",
"formula_anonymous": "AB2C6",
"formation_energy": -0.985073425618438,
"spacegroup": 1
},
{
"id": "oqmd-825087",
"created_at": "2022-09-04T15:22:45.318326Z",
"updated_at": "2022-09-04T15:22:45.318347Z",
"structure_string": "Ir4 O11\n1.0\n-5.200639 -8.736949 -0.031903\n-2.697776 4.426990 0.003415\n1.784935 -0.032370 -4.328228\nIr O\n4 11\ndirect\n0.910647 0.275834 0.052370 Ir\n0.585545 0.775431 0.957872 Ir\n0.402062 0.115952 0.962636 Ir\n0.223143 0.437528 0.968825 Ir\n0.276368 0.855513 0.153004 O\n0.589300 0.142212 0.160478 O\n0.444686 0.535793 0.192680 O\n0.798359 0.948117 0.209545 O\n0.101403 0.287364 0.230890 O\n0.922974 0.608863 0.250397 O\n0.216103 0.101721 0.710178 O\n0.514874 0.370706 0.722490 O\n0.716492 0.008556 0.727790 O\n0.366409 0.703955 0.745796 O\n0.008373 0.334275 0.747330 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Ir",
"O"
],
"chemical_system": "Ir-O",
"density": 7.7725031162025084,
"density_atomic": 0.07430789506188794,
"volume": 201.8628032392403,
"volume_molar": 8.10430810209926,
"formula_full": "Ir4 O11",
"formula_reduced": "Ir4O11",
"formula_anonymous": "A4B11",
"formation_energy": -0.768762934977753,
"spacegroup": 1
},
{
"id": "oqmd-825122",
"created_at": "2022-09-04T15:22:45.358190Z",
"updated_at": "2022-09-04T15:22:45.358223Z",
"structure_string": "Li1 B3 Se5\n1.0\n5.820636 0.000301 0.000165\n-1.971524 5.851665 0.000062\n-2.489402 -2.180080 6.090158\nB Li Se\n3 1 5\ndirect\n0.265847 0.841949 0.154458 B\n0.539390 0.319325 0.554835 B\n0.207695 0.570387 0.788441 B\n0.724286 0.366333 0.081935 Li\n0.203110 0.499410 0.074580 Se\n0.215102 0.011717 0.395247 Se\n0.861000 0.344544 0.506026 Se\n0.564139 0.586720 0.774116 Se\n0.287099 0.940056 0.908279 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Li",
"Se"
],
"chemical_system": "B-Li-Se",
"density": 3.475511447636486,
"density_atomic": 0.04338587119933974,
"volume": 207.4408039116883,
"volume_molar": 13.880419116930506,
"formula_full": "Li1 B3 Se5",
"formula_reduced": "LiB3Se5",
"formula_anonymous": "AB3C5",
"formation_energy": -0.262194433333333,
"spacegroup": 1
},
{
"id": "oqmd-825119",
"created_at": "2022-09-04T15:22:45.452137Z",
"updated_at": "2022-09-04T15:22:45.452175Z",
"structure_string": "Li1 B3 Se5\n1.0\n6.170285 0.000659 0.000456\n-1.531040 6.089998 -0.000327\n-3.061298 -1.713074 5.742399\nB Li Se\n3 1 5\ndirect\n0.665315 0.300926 0.572613 B\n0.497525 0.390746 0.686304 B\n0.570371 0.940403 0.758268 B\n0.998060 0.922863 0.453407 Li\n0.137308 0.335071 0.401255 Se\n0.591564 0.966016 0.474956 Se\n0.951301 0.523375 0.585370 Se\n0.468570 0.168093 0.887170 Se\n0.654379 0.714498 0.924014 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.340972864224247,
"density_atomic": 0.041706384959916035,
"volume": 215.79429645244704,
"volume_molar": 14.439373649353385,
"formula_full": "Li1 B3 Se5",
"formula_reduced": "LiB3Se5",
"formula_anonymous": "AB3C5",
"formation_energy": -0.242647936666666,
"spacegroup": 1
},
{
"id": "oqmd-825055",
"created_at": "2022-09-04T15:22:45.472785Z",
"updated_at": "2022-09-04T15:22:45.472812Z",
"structure_string": "Ti4 O12\n1.0\n-2.594774 -4.642457 0.071806\n-2.983149 4.877142 0.169115\n4.135596 -0.186318 -6.677887\nO Ti\n12 4\ndirect\n0.929638 0.578954 0.041398 O\n0.555513 0.917820 0.140646 O\n0.213830 0.184153 0.143253 O\n0.020984 0.480851 0.348288 O\n0.769466 0.807523 0.402053 O\n0.441981 0.998863 0.441663 O\n0.276830 0.316207 0.603361 O\n0.970876 0.597915 0.662237 O\n0.634443 0.850187 0.720600 O\n0.576621 0.656958 0.780058 O\n0.437746 0.126294 0.858188 O\n0.165301 0.421959 0.920038 O\n0.284724 0.564309 0.208440 Ti\n0.853067 0.216705 0.450721 Ti\n0.166371 0.890362 0.561239 Ti\n0.206350 0.877186 0.967822 Ti\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
"Ti"
],
"chemical_system": "O-Ti",
"density": 3.6965610489728626,
"density_atomic": 0.09288547240308614,
"volume": 172.25513943199147,
"volume_molar": 6.483404351830494,
"formula_full": "Ti4 O12",
"formula_reduced": "TiO3",
"formula_anonymous": "AB3",
"formation_energy": -2.10941308285563,
"spacegroup": 1
}
]
}