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{
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{
"id": "oqmd-691947",
"created_at": "2022-09-04T15:17:39.127201Z",
"updated_at": "2022-09-04T15:17:39.127227Z",
"structure_string": "Ce4 Pd4 O11\n1.0\n5.558132 0.013522 0.024860\n0.014128 6.036131 0.002986\n0.035274 0.003474 7.726115\nCe O Pd\n4 11 4\ndirect\n0.510769 0.585283 0.242318 Ce\n0.993293 0.061891 0.258593 Ce\n0.462125 0.432756 0.738917 Ce\n0.031410 0.915391 0.759346 Ce\n0.816139 0.803881 0.053160 O\n0.101903 0.456739 0.249082 O\n0.405781 0.969150 0.252168 O\n0.687701 0.300807 0.431357 O\n0.803499 0.795883 0.451894 O\n0.298710 0.701089 0.539372 O\n0.184574 0.193062 0.550986 O\n0.874072 0.534999 0.752860 O\n0.628350 0.059254 0.753036 O\n0.321442 0.689912 0.950755 O\n0.194440 0.198966 0.954164 O\n0.976589 0.484157 0.003092 Pd\n0.519793 0.020649 0.003347 Pd\n0.989160 0.493110 0.499889 Pd\n0.505282 0.003564 0.504572 Pd\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"chemical_system": "Ce-O-Pd",
"density": 7.445079298742837,
"density_atomic": 0.07330208931541365,
"volume": 259.201343064648,
"volume_molar": 8.215510384822947,
"formula_full": "Ce4 Pd4 O11",
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"formula_anonymous": "A4B4C11",
"formation_energy": -2.08814290077191,
"spacegroup": 1
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{
"id": "oqmd-691972",
"created_at": "2022-09-04T15:17:39.208952Z",
"updated_at": "2022-09-04T15:17:39.208973Z",
"structure_string": "Eu4 Au4 O11\n1.0\n5.614901 0.072560 0.019076\n0.076691 5.960202 -0.012205\n0.026309 -0.015960 7.616996\nAu Eu O\n4 4 11\ndirect\n0.983592 0.490467 0.001980 Au\n0.514306 0.015109 0.002021 Au\n0.990130 0.492755 0.500969 Au\n0.506105 0.004322 0.505918 Au\n0.505347 0.580540 0.246421 Eu\n0.996686 0.050376 0.261233 Eu\n0.460019 0.441382 0.735158 Eu\n0.033697 0.919003 0.756979 Eu\n0.813571 0.804549 0.055773 O\n0.108683 0.445313 0.249435 O\n0.399676 0.964052 0.251475 O\n0.694464 0.295812 0.429822 O\n0.802600 0.795024 0.449909 O\n0.294914 0.705159 0.535529 O\n0.186621 0.194032 0.554115 O\n0.865390 0.542339 0.753358 O\n0.634227 0.068017 0.754853 O\n0.195463 0.201226 0.948469 O\n0.319378 0.691744 0.954883 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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],
"chemical_system": "Au-Eu-O",
"density": 10.240367276063363,
"density_atomic": 0.07454972604379582,
"volume": 254.86344495535835,
"volume_molar": 8.078018632103579,
"formula_full": "Eu4 Au4 O11",
"formula_reduced": "Eu4Au4O11",
"formula_anonymous": "A4B4C11",
"formation_energy": -1.61033808077191,
"spacegroup": 1
},
{
"id": "oqmd-691877",
"created_at": "2022-09-04T15:17:39.405968Z",
"updated_at": "2022-09-04T15:17:39.405994Z",
"structure_string": "Ac4 Er4 O11\n1.0\n5.977984 -0.012538 0.005015\n-0.012898 6.112990 -0.007104\n0.007170 -0.009865 8.529275\nAc Er O\n4 4 11\ndirect\n0.992490 0.039979 0.253106 Ac\n0.511615 0.549902 0.253493 Ac\n0.488297 0.454547 0.748028 Ac\n0.009124 0.956624 0.752208 Ac\n0.498659 0.000578 0.499780 Er\n0.000000 0.500259 0.500565 Er\n0.500012 0.997789 0.998291 Er\n0.004593 0.499352 0.999439 Er\n0.800029 0.795565 0.059081 O\n0.394704 0.955446 0.247761 O\n0.110018 0.455946 0.249070 O\n0.696391 0.302334 0.440335 O\n0.798459 0.798933 0.441800 O\n0.196543 0.199234 0.557689 O\n0.299227 0.701476 0.558160 O\n0.607599 0.043404 0.749154 O\n0.891558 0.544894 0.750310 O\n0.299416 0.701277 0.941459 O\n0.204103 0.200873 0.942017 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ac",
"Er",
"O"
],
"chemical_system": "Ac-Er-O",
"density": 9.339433981250155,
"density_atomic": 0.0609587229621928,
"volume": 311.68631947529457,
"volume_molar": 9.879046783402911,
"formula_full": "Ac4 Er4 O11",
"formula_reduced": "Ac4Er4O11",
"formula_anonymous": "A4B4C11",
"formation_energy": -3.57946940971928,
"spacegroup": 1
},
{
"id": "oqmd-691939",
"created_at": "2022-09-04T15:17:39.196852Z",
"updated_at": "2022-09-04T15:17:39.196873Z",
"structure_string": "Ce4 Fe4 O11\n1.0\n5.539907 -0.011275 0.053008\n-0.011528 5.697933 -0.013902\n0.075066 -0.019452 7.870815\nCe Fe O\n4 4 11\ndirect\n0.505986 0.567756 0.260600 Ce\n0.002881 0.043274 0.262154 Ce\n0.478235 0.446267 0.733346 Ce\n0.012232 0.942076 0.749943 Ce\n0.992053 0.496414 0.500659 Fe\n0.504035 0.005325 0.501767 Fe\n0.491626 0.979186 0.994238 Fe\n0.002921 0.495962 0.999680 Fe\n0.792419 0.794507 0.053592 O\n0.430146 0.000930 0.238870 O\n0.077214 0.471819 0.245363 O\n0.705731 0.309132 0.447971 O\n0.799633 0.792643 0.465276 O\n0.286319 0.695202 0.531434 O\n0.193022 0.204446 0.543396 O\n0.903843 0.514320 0.757745 O\n0.600869 0.042804 0.766442 O\n0.305757 0.704611 0.949359 O\n0.204598 0.203519 0.954809 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Fe",
"O"
],
"chemical_system": "Ce-Fe-O",
"density": 6.415806372989597,
"density_atomic": 0.07648179707600573,
"volume": 248.42512501527997,
"volume_molar": 7.873953006119018,
"formula_full": "Ce4 Fe4 O11",
"formula_reduced": "Ce4Fe4O11",
"formula_anonymous": "A4B4C11",
"formation_energy": -2.59614489675386,
"spacegroup": 1
},
{
"id": "oqmd-691930",
"created_at": "2022-09-04T15:17:39.441985Z",
"updated_at": "2022-09-04T15:17:39.442015Z",
"structure_string": "Ti2 Cd2 O5\n1.0\n-2.716744 4.532191 0.115766\n2.661059 4.499323 0.001792\n0.087284 2.946031 -4.987984\nCd O Ti\n2 5 2\ndirect\n0.605965 0.533767 0.163087 Cd\n0.387199 0.362580 0.926309 Cd\n0.177150 0.984682 0.267900 O\n0.929288 0.584638 0.279910 O\n0.458694 0.858807 0.647408 O\n0.073103 0.443971 0.707899 O\n0.808549 0.048432 0.721211 O\n0.869790 0.816249 0.484197 Ti\n0.128246 0.170371 0.525120 Ti\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cd",
"O",
"Ti"
],
"chemical_system": "Cd-O-Ti",
"density": 5.451692529129609,
"density_atomic": 0.07376745105342887,
"volume": 122.00502893181722,
"volume_molar": 8.163682862836398,
"formula_full": "Ti2 Cd2 O5",
"formula_reduced": "Ti2Cd2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -2.32269627299626,
"spacegroup": 1
},
{
"id": "oqmd-692266",
"created_at": "2022-09-04T15:17:39.650791Z",
"updated_at": "2022-09-04T15:17:39.650820Z",
"structure_string": "Yb2 Ti2 O5\n1.0\n-2.487226 4.508519 -0.003799\n2.680901 4.619373 0.004935\n0.056635 3.041828 -4.923530\nO Ti Yb\n5 2 2\ndirect\n0.177453 0.008416 0.255580 O\n0.008656 0.570573 0.257076 O\n0.439331 0.806987 0.723823 O\n0.810655 0.998316 0.743818 O\n0.007562 0.419353 0.747846 O\n0.855677 0.840170 0.466652 Ti\n0.146705 0.155652 0.543332 Ti\n0.625456 0.639660 0.096874 Yb\n0.364799 0.370143 0.895914 Yb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"O",
"Ti",
"Yb"
],
"chemical_system": "O-Ti-Yb",
"density": 7.464101717743934,
"density_atomic": 0.07752784837052291,
"volume": 116.08731815936628,
"volume_molar": 7.767713004517865,
"formula_full": "Yb2 Ti2 O5",
"formula_reduced": "Yb2Ti2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -3.18580045521848,
"spacegroup": 1
},
{
"id": "oqmd-691918",
"created_at": "2022-09-04T15:17:39.685374Z",
"updated_at": "2022-09-04T15:17:39.685416Z",
"structure_string": "Na2 Bi2 O5\n1.0\n-3.080489 5.098845 -0.116558\n2.681911 4.862567 -0.208931\n-0.047170 3.501715 -5.084671\nBi Na O\n2 2 5\ndirect\n0.642930 0.632164 0.082037 Bi\n0.322685 0.366502 0.923439 Bi\n0.887991 0.840365 0.424367 Na\n0.100681 0.114751 0.622972 Na\n0.976098 0.592971 0.178630 O\n0.295953 0.974872 0.259280 O\n0.492945 0.689140 0.757740 O\n0.685576 0.052963 0.761181 O\n0.057305 0.444599 0.761235 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Bi",
"Na",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 6.3442403916852275,
"density_atomic": 0.06321558636058824,
"volume": 142.36995206630004,
"volume_molar": 9.526354348196799,
"formula_full": "Na2 Bi2 O5",
"formula_reduced": "Na2Bi2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -1.46894427567745,
"spacegroup": 1
},
{
"id": "oqmd-692034",
"created_at": "2022-09-04T15:17:39.212778Z",
"updated_at": "2022-09-04T15:17:39.212811Z",
"structure_string": "K2 Te2 O5\n1.0\n-2.662422 4.784691 0.164028\n3.031071 4.996555 -0.010975\n0.303185 3.166462 -5.764601\nK O Te\n2 5 2\ndirect\n0.668440 0.636750 0.096658 K\n0.417678 0.360784 0.870465 K\n0.513268 0.230584 0.305228 O\n0.203306 0.925475 0.320878 O\n0.830733 0.985507 0.696179 O\n0.402831 0.868739 0.699032 O\n0.989189 0.447982 0.723322 O\n0.159620 0.171565 0.488452 Te\n0.843891 0.821699 0.491967 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"O",
"Te"
],
"chemical_system": "K-O-Te",
"density": 4.250344928377504,
"density_atomic": 0.055725482691261416,
"volume": 161.5060034538083,
"volume_molar": 10.806798737598664,
"formula_full": "K2 Te2 O5",
"formula_reduced": "K2Te2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -1.50889846956227,
"spacegroup": 1
},
{
"id": "oqmd-692018",
"created_at": "2022-09-04T15:17:39.250959Z",
"updated_at": "2022-09-04T15:17:39.250975Z",
"structure_string": "Hg2 Pd2 O5\n1.0\n-2.810229 4.638166 -0.157261\n2.564422 4.498464 -0.067905\n-0.166046 3.161949 -5.030583\nHg O Pd\n2 5 2\ndirect\n0.609874 0.477161 0.208188 Hg\n0.360690 0.389036 0.880721 Hg\n0.250077 0.946747 0.257730 O\n0.943714 0.582257 0.262356 O\n0.431961 0.846043 0.705483 O\n0.807049 0.053411 0.717192 O\n0.017698 0.454646 0.725871 O\n0.841321 0.867747 0.470325 Pd\n0.175823 0.186840 0.494166 Pd\n",
"nsites": 9,
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"elements": [
"Hg",
"O",
"Pd"
],
"chemical_system": "Hg-O-Pd",
"density": 9.486191391112424,
"density_atomic": 0.07408242430371163,
"volume": 121.48630507963934,
"volume_molar": 8.128973662243233,
"formula_full": "Hg2 Pd2 O5",
"formula_reduced": "Hg2Pd2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -0.422832388814034,
"spacegroup": 1
},
{
"id": "oqmd-691937",
"created_at": "2022-09-04T15:17:39.271000Z",
"updated_at": "2022-09-04T15:17:39.271025Z",
"structure_string": "Ce4 Cr4 O11\n1.0\n5.522259 -0.024446 0.012903\n-0.024913 5.556300 -0.007005\n0.018442 -0.009768 7.837703\nCe Cr O\n4 4 11\ndirect\n0.504099 0.546396 0.247681 Ce\n0.001643 0.031519 0.253967 Ce\n0.484008 0.463980 0.745187 Ce\n0.011718 0.955482 0.754465 Ce\n0.995322 0.493881 0.000348 Cr\n0.995193 0.496540 0.499825 Cr\n0.503245 0.003484 0.500292 Cr\n0.506386 0.004540 0.999465 Cr\n0.786301 0.785039 0.045067 O\n0.074043 0.479112 0.251069 O\n0.430229 0.991075 0.251191 O\n0.710758 0.288474 0.449808 O\n0.785236 0.785307 0.459191 O\n0.285317 0.713919 0.538042 O\n0.210751 0.211437 0.543196 O\n0.585342 0.026010 0.749304 O\n0.914305 0.511415 0.749889 O\n0.214736 0.213318 0.960048 O\n0.289179 0.711457 0.960357 O\n",
"nsites": 19,
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"elements": [
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"O"
],
"chemical_system": "Ce-Cr-O",
"density": 6.521458218462181,
"density_atomic": 0.07900853688883643,
"volume": 240.4803423550629,
"volume_molar": 7.622139324606204,
"formula_full": "Ce4 Cr4 O11",
"formula_reduced": "Ce4Cr4O11",
"formula_anonymous": "A4B4C11",
"formation_energy": -2.95305413535281,
"spacegroup": 1
},
{
"id": "oqmd-692138",
"created_at": "2022-09-04T15:17:39.779978Z",
"updated_at": "2022-09-04T15:17:39.780010Z",
"structure_string": "Na2 Pt2 O5\n1.0\n-2.771373 4.205569 0.037022\n2.781809 4.214654 -0.045856\n0.081476 2.815775 -5.129548\nNa O Pt\n2 5 2\ndirect\n0.845594 0.867204 0.410691 Na\n0.150746 0.141227 0.570433 Na\n0.954070 0.509850 0.226430 O\n0.335502 0.914510 0.228789 O\n0.434145 0.725383 0.777922 O\n0.691640 0.096458 0.779644 O\n0.031821 0.445770 0.794758 O\n0.669873 0.664394 0.008602 Pt\n0.339172 0.333933 0.987949 Pt\n",
"nsites": 9,
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"elements": [
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"O",
"Pt"
],
"chemical_system": "Na-O-Pt",
"density": 7.15246094711104,
"density_atomic": 0.07510650808214507,
"volume": 119.82982873010911,
"volume_molar": 8.01813439843788,
"formula_full": "Na2 Pt2 O5",
"formula_reduced": "Na2Pt2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -0.979021576788563,
"spacegroup": 1
},
{
"id": "oqmd-692066",
"created_at": "2022-09-04T15:17:39.315047Z",
"updated_at": "2022-09-04T15:17:39.315083Z",
"structure_string": "Na2 Sb2 O5\n1.0\n-2.833186 4.613515 0.062855\n2.729555 4.560519 0.122387\n-0.099495 2.947138 -5.059891\nNa O Sb\n2 5 2\ndirect\n0.632733 0.650019 0.072886 Na\n0.392621 0.339448 0.889747 Na\n0.184636 0.035816 0.256517 O\n0.522802 0.241507 0.321637 O\n0.824223 0.000569 0.718900 O\n0.443724 0.780589 0.726839 O\n0.013690 0.425919 0.734247 O\n0.850813 0.844096 0.435842 Sb\n0.175646 0.120812 0.558669 Sb\n",
"nsites": 9,
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"elements": [
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"O",
"Sb"
],
"chemical_system": "Na-O-Sb",
"density": 4.698175007500216,
"density_atomic": 0.06891475681284948,
"volume": 130.59612216932192,
"volume_molar": 8.738535893486812,
"formula_full": "Na2 Sb2 O5",
"formula_reduced": "Na2Sb2O5",
"formula_anonymous": "A2B2C5",
"formation_energy": -1.7554547001219,
"spacegroup": 1
}
]
}