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{
"id": "oqmd-692021",
"created_at": "2022-09-04T15:17:39.790796Z",
"updated_at": "2022-09-04T15:17:39.790823Z",
"structure_string": "Na2 Ir2 O5\n1.0\n-2.161351 4.449986 0.069784\n2.792064 4.815426 0.103263\n0.186591 2.992687 -5.050495\nIr Na O\n2 2 5\ndirect\n0.671532 0.664752 0.010592 Ir\n0.330444 0.344275 0.991770 Ir\n0.879616 0.844217 0.404790 Na\n0.129710 0.153232 0.567628 Na\n0.323997 0.950560 0.219821 O\n0.527354 0.339023 0.221560 O\n0.066528 0.442703 0.766204 O\n0.420133 0.693018 0.798872 O\n0.715614 0.034751 0.803651 O\n",
"nsites": 9,
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{
"id": "oqmd-692080",
"created_at": "2022-09-04T15:17:39.777511Z",
"updated_at": "2022-09-04T15:17:39.777529Z",
"structure_string": "Nd4 V4 O11\n1.0\n5.443508 -0.007533 0.002190\n-0.007852 5.662425 -0.008734\n0.003180 -0.011809 7.765011\nNd O V\n4 11 4\ndirect\n0.512873 0.559767 0.244441 Nd\n0.991038 0.051949 0.255235 Nd\n0.479142 0.447578 0.745878 Nd\n0.020201 0.938102 0.754600 Nd\n0.798019 0.794877 0.047288 O\n0.415506 0.978364 0.248518 O\n0.091351 0.472922 0.250255 O\n0.695599 0.293884 0.443501 O\n0.799216 0.791866 0.451662 O\n0.297740 0.710629 0.546474 O\n0.194382 0.203854 0.550729 O\n0.902091 0.520651 0.750396 O\n0.597133 0.031186 0.751083 O\n0.301096 0.702275 0.951940 O\n0.207298 0.206350 0.955973 O\n0.992229 0.491514 0.000591 V\n0.510576 0.009932 0.001178 V\n0.996279 0.498308 0.499558 V\n0.501612 0.001648 0.500768 V\n",
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"elements": [
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],
"chemical_system": "Nd-O-V",
"density": 6.6376726255029705,
"density_atomic": 0.07938384317042012,
"volume": 239.3434134854251,
"volume_molar": 7.586103820990064,
"formula_full": "Nd4 V4 O11",
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"spacegroup": 1
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{
"id": "oqmd-691915",
"created_at": "2022-09-04T15:17:39.890846Z",
"updated_at": "2022-09-04T15:17:39.890865Z",
"structure_string": "Cs2 Bi2 O5\n1.0\n-3.067719 5.529284 -0.104871\n2.944766 5.444063 -0.305982\n0.197928 3.960859 -6.199116\nBi Cs O\n2 2 5\ndirect\n0.663775 0.656352 0.041783 Bi\n0.318915 0.338966 0.956384 Bi\n0.846040 0.891498 0.389825 Cs\n0.104764 0.117341 0.631772 Cs\n0.986995 0.551040 0.163095 O\n0.369756 0.967199 0.226648 O\n0.614415 0.054447 0.786695 O\n0.049830 0.497693 0.790203 O\n0.521364 0.574168 0.832769 O\n",
"nsites": 9,
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"elements": [
"Bi",
"Cs",
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],
"chemical_system": "Bi-Cs-O",
"density": 6.363473073043946,
"density_atomic": 0.04515707091928269,
"volume": 199.30433521889205,
"volume_molar": 13.335986230737703,
"formula_full": "Cs2 Bi2 O5",
"formula_reduced": "Cs2Bi2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -1.45689253882153,
"spacegroup": 1
},
{
"id": "oqmd-692031",
"created_at": "2022-09-04T15:17:39.910992Z",
"updated_at": "2022-09-04T15:17:39.911022Z",
"structure_string": "K2 Rh2 O5\n1.0\n-2.207438 4.630661 -0.016706\n2.860843 5.007260 -0.180766\n0.395245 3.328613 -5.742602\nK O Rh\n2 5 2\ndirect\n0.608326 0.617685 0.107612 K\n0.383652 0.365812 0.904699 K\n0.004321 0.595291 0.286668 O\n0.133333 0.030649 0.289878 O\n0.450345 0.835834 0.677828 O\n0.849735 0.986142 0.706826 O\n0.012477 0.402769 0.713465 O\n0.868706 0.821919 0.497047 Rh\n0.128250 0.186090 0.506472 Rh\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "K-O-Rh",
"density": 4.38750590869627,
"density_atomic": 0.06532873584281196,
"volume": 137.76479651550244,
"volume_molar": 9.218211070990147,
"formula_full": "K2 Rh2 O5",
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"formula_anonymous": "A2B2C5",
"formation_energy": -1.13244750215486,
"spacegroup": 1
},
{
"id": "oqmd-692098",
"created_at": "2022-09-04T15:17:39.918186Z",
"updated_at": "2022-09-04T15:17:39.918211Z",
"structure_string": "Ca2 Pd2 O5\n1.0\n-2.731374 4.743144 -0.114616\n2.623066 4.682237 -0.091810\n-0.056635 3.248710 -4.928432\nCa O Pd\n2 5 2\ndirect\n0.880226 0.873177 0.393800 Ca\n0.127005 0.144574 0.609318 Ca\n0.532331 0.268591 0.228934 O\n0.923351 0.531171 0.241688 O\n0.086076 0.472463 0.750346 O\n0.467777 0.728085 0.768441 O\n0.708966 0.054695 0.776697 O\n0.650322 0.659496 0.022373 Pd\n0.334299 0.325173 0.984611 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "Ca-O-Pd",
"density": 5.054022851532073,
"density_atomic": 0.0734395372675377,
"volume": 122.54979177242512,
"volume_molar": 8.200134401802599,
"formula_full": "Ca2 Pd2 O5",
"formula_reduced": "Ca2Pd2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -1.6072788954882,
"spacegroup": 1
},
{
"id": "oqmd-692072",
"created_at": "2022-09-04T15:17:39.980421Z",
"updated_at": "2022-09-04T15:17:39.980447Z",
"structure_string": "Nd4 Cr4 O11\n1.0\n5.433950 -0.021779 0.015122\n-0.022527 5.577703 -0.007699\n0.021725 -0.010655 7.759883\nCr Nd O\n4 4 11\ndirect\n0.994922 0.493991 0.000509 Cr\n0.994578 0.496944 0.499643 Cr\n0.502917 0.003218 0.500614 Cr\n0.506813 0.004572 0.999342 Cr\n0.507423 0.560229 0.247098 Nd\n0.998949 0.043894 0.254594 Nd\n0.479074 0.451466 0.744215 Nd\n0.014644 0.943283 0.755117 Nd\n0.796403 0.793722 0.049903 O\n0.084877 0.471982 0.251120 O\n0.419899 0.982206 0.251571 O\n0.702351 0.294911 0.443889 O\n0.793091 0.791903 0.453898 O\n0.292937 0.707310 0.543119 O\n0.201849 0.204349 0.548117 O\n0.596223 0.033908 0.749222 O\n0.903277 0.520315 0.749907 O\n0.205516 0.205519 0.955471 O\n0.300395 0.701925 0.955988 O\n",
"nsites": 19,
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"elements": [
"Cr",
"Nd",
"O"
],
"chemical_system": "Cr-Nd-O",
"density": 6.78473699628436,
"density_atomic": 0.08078646925572222,
"volume": 235.1878993480607,
"volume_molar": 7.454392815382809,
"formula_full": "Nd4 Cr4 O11",
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"formula_anonymous": "A4B4C11",
"formation_energy": -2.99105588114228,
"spacegroup": 1
},
{
"id": "oqmd-692002",
"created_at": "2022-09-04T15:17:40.000886Z",
"updated_at": "2022-09-04T15:17:40.000899Z",
"structure_string": "Eu4 Ru4 O11\n1.0\n5.396569 -0.027047 0.027144\n-0.027898 5.527910 -0.019996\n0.038920 -0.027782 7.730659\nEu O Ru\n4 11 4\ndirect\n0.503702 0.557372 0.247618 Eu\n0.001788 0.039200 0.256749 Eu\n0.476294 0.455787 0.740363 Eu\n0.017365 0.942919 0.754446 Eu\n0.796350 0.793860 0.039835 O\n0.067285 0.478155 0.249012 O\n0.434359 0.996186 0.249297 O\n0.697701 0.297414 0.449538 O\n0.796238 0.793999 0.461702 O\n0.295616 0.705115 0.538056 O\n0.197116 0.202668 0.541955 O\n0.584876 0.025499 0.750653 O\n0.914283 0.506205 0.752544 O\n0.209822 0.209844 0.963717 O\n0.306668 0.701105 0.963948 O\n0.993766 0.496880 0.499928 Ru\n0.502235 0.003244 0.500643 Ru\n0.509780 0.007945 0.998929 Ru\n0.992406 0.491902 0.999435 Ru\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Eu-O-Ru",
"density": 8.555495651636818,
"density_atomic": 0.08239216898151563,
"volume": 230.6044401411811,
"volume_molar": 7.3091178863746675,
"formula_full": "Eu4 Ru4 O11",
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{
"id": "oqmd-691873",
"created_at": "2022-09-04T15:17:39.969950Z",
"updated_at": "2022-09-04T15:17:39.969982Z",
"structure_string": "Ac4 Au4 O11\n1.0\n5.812186 -0.129345 0.055292\n-0.148717 7.333068 0.005041\n0.073338 0.002571 7.297884\nAc Au O\n4 4 11\ndirect\n0.510581 0.625125 0.235667 Ac\n0.004888 0.100904 0.267220 Ac\n0.428694 0.395523 0.735756 Ac\n0.050948 0.865825 0.765967 Ac\n0.530248 0.017139 0.008192 Au\n0.963873 0.495034 0.486682 Au\n0.522206 0.003634 0.516928 Au\n0.948876 0.474634 0.992710 Au\n0.812217 0.871840 0.059015 O\n0.107349 0.441466 0.238125 O\n0.387358 0.947702 0.261951 O\n0.668993 0.359403 0.413831 O\n0.803627 0.858523 0.466806 O\n0.265257 0.635324 0.538059 O\n0.219972 0.130747 0.562419 O\n0.823730 0.546551 0.742552 O\n0.669630 0.085225 0.758292 O\n0.334596 0.653204 0.938092 O\n0.236056 0.145433 0.961500 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ac-Au-O",
"density": 9.998572608758458,
"density_atomic": 0.06111801201741416,
"volume": 310.8739857995772,
"volume_molar": 9.853299479512078,
"formula_full": "Ac4 Au4 O11",
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"spacegroup": 1
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{
"id": "oqmd-692057",
"created_at": "2022-09-04T15:17:39.922808Z",
"updated_at": "2022-09-04T15:17:39.922838Z",
"structure_string": "Na2 Nb2 O5\n1.0\n-2.334906 4.573874 -0.005496\n2.778258 4.826074 0.072575\n0.072093 3.096133 -5.221880\nNa Nb O\n2 2 5\ndirect\n0.630443 0.648553 0.082615 Na\n0.360603 0.365884 0.912356 Na\n0.854633 0.836275 0.467170 Nb\n0.144572 0.150605 0.543648 Nb\n0.140892 0.035100 0.259296 O\n0.023692 0.566673 0.265821 O\n0.024620 0.418205 0.727189 O\n0.437481 0.798837 0.727550 O\n0.822030 0.987510 0.735779 O\n",
"nsites": 9,
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"elements": [
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"density": 4.1187709031946405,
"density_atomic": 0.07159782723243802,
"volume": 125.70213856884294,
"volume_molar": 8.411066358828858,
"formula_full": "Na2 Nb2 O5",
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"spacegroup": 1
},
{
"id": "oqmd-692165",
"created_at": "2022-09-04T15:17:39.926834Z",
"updated_at": "2022-09-04T15:17:39.926865Z",
"structure_string": "Eu2 Sb2 O5\n1.0\n-2.617755 5.150517 0.288697\n3.075182 5.411889 0.155092\n0.267969 3.306129 -4.793812\nEu O Sb\n2 5 2\ndirect\n0.870438 0.856504 0.400408 Eu\n0.068527 0.141514 0.634647 Eu\n0.265142 0.986992 0.219199 O\n0.002872 0.528694 0.228033 O\n0.477544 0.769090 0.731765 O\n0.086846 0.456499 0.746809 O\n0.733491 0.975382 0.798306 O\n0.623083 0.665425 0.049548 Sb\n0.343618 0.333370 0.968297 Sb\n",
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"volume": 147.91486545534875,
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"formula_full": "Eu2 Sb2 O5",
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},
{
"id": "oqmd-691883",
"created_at": "2022-09-04T15:17:40.018581Z",
"updated_at": "2022-09-04T15:17:40.018598Z",
"structure_string": "Ac4 Mn4 O11\n1.0\n5.707627 -0.056586 0.026092\n-0.056354 5.635015 0.022188\n0.037117 0.032075 8.096364\nAc Mn O\n4 4 11\ndirect\n0.492353 0.524371 0.260325 Ac\n0.005994 0.010369 0.265245 Ac\n0.488054 0.484225 0.739298 Ac\n0.010047 0.977022 0.752083 Ac\n0.003864 0.502108 0.000000 Mn\n0.503395 0.004924 0.501337 Mn\n0.991526 0.494560 0.503276 Mn\n0.496537 0.996051 0.998799 Mn\n0.768071 0.787061 0.043639 O\n0.448366 0.017884 0.236843 O\n0.048435 0.474296 0.244690 O\n0.718585 0.268550 0.460486 O\n0.760612 0.773616 0.473001 O\n0.274206 0.735152 0.517895 O\n0.235192 0.224818 0.532760 O\n0.919875 0.484877 0.759779 O\n0.582175 0.030736 0.765552 O\n0.275810 0.722689 0.952631 O\n0.240584 0.222502 0.965546 O\n",
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],
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"density_atomic": 0.07297464847206088,
"volume": 260.36439226253145,
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"formula_full": "Ac4 Mn4 O11",
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"spacegroup": 1
},
{
"id": "oqmd-691895",
"created_at": "2022-09-04T15:17:40.138506Z",
"updated_at": "2022-09-04T15:17:40.138516Z",
"structure_string": "K2 As2 O5\n1.0\n-2.873825 4.668032 0.329667\n2.633332 4.499274 0.207405\n0.096140 2.641012 -5.308550\nAs K O\n2 2 5\ndirect\n0.610844 0.673606 0.058358 As\n0.387649 0.321435 0.952362 As\n0.864791 0.842945 0.394029 K\n0.147219 0.093804 0.637652 K\n0.273957 0.992530 0.132550 O\n0.381584 0.384978 0.226654 O\n0.129669 0.523782 0.784946 O\n0.574320 0.593265 0.799164 O\n0.686895 0.030360 0.837101 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.7143029796411864,
"density_atomic": 0.06535339231797924,
"volume": 137.71282072413598,
"volume_molar": 9.2147332317488,
"formula_full": "K2 As2 O5",
"formula_reduced": "K2As2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -1.70453840659931,
"spacegroup": 1
}
]
}