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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=8",
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"results": [
{
"id": "oqmd-22137",
"created_at": "2022-09-04T15:15:47.978150Z",
"updated_at": "2022-09-04T15:15:47.978160Z",
"structure_string": "Ba1 Pd1 I4 O12\n1.0\n5.676113 -0.018253 0.027463\n-2.779882 6.703766 0.012603\n-0.567847 -2.539739 7.522782\nBa I O Pd\n1 4 12 1\ndirect\n0.040118 0.746335 0.742716 Ba\n0.716906 0.055242 0.093941 I\n0.333192 0.426193 0.434291 I\n0.651639 0.087836 0.598729 I\n0.346874 0.395123 0.923045 I\n0.364868 0.970945 0.114224 O\n0.468784 0.402577 0.144717 O\n0.849877 0.070374 0.317265 O\n0.089256 0.511314 0.343731 O\n0.307782 0.948437 0.472015 O\n0.606687 0.686730 0.522015 O\n0.661430 0.347155 0.616292 O\n0.197686 0.427032 0.639939 O\n0.528381 0.074269 0.807456 O\n0.061524 0.140212 0.849549 O\n0.705707 0.799544 0.970846 O\n0.130739 0.536462 0.983499 O\n0.232672 0.740892 0.229782 Pd\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"O",
"Pd"
],
"chemical_system": "Ba-I-O-Pd",
"density": 5.470508033536099,
"density_atomic": 0.06286004366073533,
"volume": 286.3504215356353,
"volume_molar": 9.58023636207184,
"formula_full": "Ba1 Pd1 I4 O12",
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"formula_anonymous": "ABC4D12",
"formation_energy": -0.999573636125462,
"spacegroup": 1
},
{
"id": "oqmd-26386",
"created_at": "2022-09-04T15:15:49.039518Z",
"updated_at": "2022-09-04T15:15:49.039546Z",
"structure_string": "K1 Au1 I4 O12\n1.0\n5.547284 -0.010439 -0.003608\n-2.640592 6.603290 0.015875\n-0.500057 -2.465038 7.606519\nAu I K O\n1 4 1 12\ndirect\n0.395016 0.097595 0.372852 Au\n0.518341 0.747918 0.060716 I\n0.889894 0.412454 0.234774 I\n0.504877 0.777762 0.579259 I\n0.822022 0.442077 0.743547 I\n0.202253 0.101214 0.883699 K\n0.864816 0.149276 0.117008 O\n0.296494 0.897914 0.127771 O\n0.532592 0.341697 0.271623 O\n0.652924 0.760982 0.279465 O\n0.030466 0.424337 0.454175 O\n0.244350 0.853154 0.471426 O\n0.468854 0.303477 0.614228 O\n0.765125 0.045939 0.659623 O\n0.825687 0.702442 0.752527 O\n0.351190 0.771322 0.774761 O\n0.689908 0.433178 0.947803 O\n0.223191 0.497998 0.998373 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"K",
"O"
],
"chemical_system": "Au-I-K-O",
"density": 5.576878203683486,
"density_atomic": 0.06460844473773392,
"volume": 278.60135115568386,
"volume_molar": 9.320980847698427,
"formula_full": "K1 Au1 I4 O12",
"formula_reduced": "KAu(IO3)4",
"formula_anonymous": "ABC4D12",
"formation_energy": -0.754460325292129,
"spacegroup": 1
},
{
"id": "oqmd-7114",
"created_at": "2022-09-04T15:15:49.856815Z",
"updated_at": "2022-09-04T15:15:49.856851Z",
"structure_string": "Fe2 Se2 Cl14\n1.0\n6.393902 0.007118 -0.011391\n-0.953881 8.172306 0.022291\n-2.167211 0.474709 9.592946\nCl Fe Se\n14 2 2\ndirect\n0.679325 0.376116 0.000507 Cl\n0.416738 0.961574 0.059579 Cl\n0.179529 0.527585 0.122524 Cl\n0.982288 0.059230 0.242660 Cl\n0.703864 0.647401 0.296157 Cl\n0.536310 0.230532 0.348944 Cl\n0.318910 0.822589 0.435698 Cl\n0.092174 0.381489 0.483135 Cl\n0.930282 0.951420 0.565308 Cl\n0.680919 0.506415 0.641349 Cl\n0.477414 0.083340 0.716171 Cl\n0.282472 0.662341 0.791788 Cl\n0.074195 0.263837 0.875576 Cl\n0.837558 0.817598 0.928619 Cl\n0.753220 0.440908 0.443747 Fe\n0.497644 0.877720 0.877789 Fe\n0.181952 0.049927 0.453908 Se\n0.958808 0.490179 0.921241 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Fe",
"Se"
],
"chemical_system": "Cl-Fe-Se",
"density": 2.5384049338097743,
"density_atomic": 0.035923840241444134,
"volume": 501.0600169420084,
"volume_molar": 16.76363306240422,
"formula_full": "Fe2 Se2 Cl14",
"formula_reduced": "FeSeCl7",
"formula_anonymous": "ABC7",
"formation_energy": -0.806416318814873,
"spacegroup": 1
},
{
"id": "oqmd-21735",
"created_at": "2022-09-04T15:15:49.828685Z",
"updated_at": "2022-09-04T15:15:49.828712Z",
"structure_string": "Cs4 Sr1 Sn3 Se9\n1.0\n-6.981687 3.991738 3.759390\n-0.032560 -8.065514 3.784751\n6.979002 4.028327 3.721374\nCs Se Sn Sr\n4 9 3 1\ndirect\n0.853858 0.670167 0.196390 Cs\n0.193403 0.841464 0.664225 Cs\n0.816977 0.817762 0.813963 Cs\n0.662500 0.196966 0.857024 Cs\n0.477468 0.911358 0.061805 Se\n0.280763 0.107296 0.075802 Se\n0.077506 0.288315 0.102122 Se\n0.113797 0.077718 0.275732 Se\n0.791128 0.484613 0.481731 Se\n0.907318 0.054669 0.484049 Se\n0.484148 0.788926 0.486482 Se\n0.489292 0.491266 0.793113 Se\n0.057325 0.481003 0.909424 Se\n0.386836 0.578549 0.046522 Sn\n0.577603 0.044926 0.393191 Sn\n0.042634 0.378693 0.571212 Sn\n0.417354 0.416226 0.417126 Sr\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Cs",
"Se",
"Sn",
"Sr"
],
"chemical_system": "Cs-Se-Sn-Sr",
"density": 4.422616904404076,
"density_atomic": 0.026854590463449013,
"volume": 633.038884846827,
"volume_molar": 22.42499571235896,
"formula_full": "Cs4 Sr1 Sn3 Se9",
"formula_reduced": "Cs4Sr(SnSe3)3",
"formula_anonymous": "AB3C4D9",
"formation_energy": -0.789391625914918,
"spacegroup": 1
},
{
"id": "oqmd-7115",
"created_at": "2022-09-04T15:15:49.857777Z",
"updated_at": "2022-09-04T15:15:49.857804Z",
"structure_string": "Fe2 Te2 Cl14\n1.0\n6.566484 0.014358 -0.007836\n-1.075542 8.354646 0.024516\n-2.214245 0.417033 9.748602\nCl Fe Te\n14 2 2\ndirect\n0.406772 0.954669 0.054778 Cl\n0.173125 0.536275 0.121687 Cl\n0.984606 0.079825 0.233657 Cl\n0.712705 0.656683 0.293614 Cl\n0.542708 0.242041 0.334748 Cl\n0.324146 0.833243 0.429119 Cl\n0.082600 0.400491 0.480817 Cl\n0.929827 0.961574 0.566270 Cl\n0.659475 0.499451 0.626845 Cl\n0.489188 0.083994 0.723021 Cl\n0.292004 0.667924 0.784945 Cl\n0.065660 0.261422 0.868018 Cl\n0.830232 0.824179 0.933684 Cl\n0.661042 0.380211 0.994439 Cl\n0.749873 0.450899 0.432760 Fe\n0.497462 0.879397 0.878149 Fe\n0.198030 0.075005 0.455111 Te\n0.947549 0.503621 0.905938 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cl",
"Fe",
"Te"
],
"chemical_system": "Cl-Fe-Te",
"density": 2.680532699717631,
"density_atomic": 0.03366022277106228,
"volume": 534.7558191288804,
"volume_molar": 17.890971194573435,
"formula_full": "Fe2 Te2 Cl14",
"formula_reduced": "FeTeCl7",
"formula_anonymous": "ABC7",
"formation_energy": -0.957048353629688,
"spacegroup": 1
},
{
"id": "oqmd-11355",
"created_at": "2022-09-04T15:15:50.142058Z",
"updated_at": "2022-09-04T15:15:50.142082Z",
"structure_string": "V4 As2 O13\n1.0\n4.930936 -0.002482 -0.006358\n0.800086 4.908855 -0.002110\n-1.624042 0.243609 8.679073\nAs O V\n2 13 4\ndirect\n0.758926 0.563807 0.588347 As\n0.995171 0.001151 0.998562 As\n0.715542 0.860740 0.021302 O\n0.464159 0.427182 0.099616 O\n0.221444 0.971583 0.178078 O\n0.064712 0.498147 0.275038 O\n0.753223 0.049442 0.318736 O\n0.526575 0.573588 0.415620 O\n0.302623 0.076368 0.470065 O\n0.040126 0.718957 0.566750 O\n0.869633 0.232178 0.640081 O\n0.594062 0.735509 0.724590 O\n0.398535 0.284990 0.786475 O\n0.183721 0.833314 0.868671 O\n0.919992 0.339645 0.952738 O\n0.427701 0.246538 0.296265 V\n0.100571 0.807044 0.357451 V\n0.255945 0.041640 0.681881 V\n0.547221 0.545480 0.938709 V\n",
"nsites": 19,
"nelements": 3,
"elements": [
"As",
"O",
"V"
],
"chemical_system": "As-O-V",
"density": 4.439774049684731,
"density_atomic": 0.09045596063359022,
"volume": 210.04696503045565,
"volume_molar": 6.657538892758956,
"formula_full": "V4 As2 O13",
"formula_reduced": "V4As2O13",
"formula_anonymous": "A2B4C13",
"formation_energy": -2.0786636298717,
"spacegroup": 1
},
{
"id": "oqmd-7116",
"created_at": "2022-09-04T15:15:50.622303Z",
"updated_at": "2022-09-04T15:15:50.622330Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n6.990225 0.018062 -0.031965\n-1.085679 8.986844 0.039598\n-2.393139 0.555165 10.517250\nBr Fe Te\n14 2 2\ndirect\n0.416200 0.951844 0.054800 Br\n0.186460 0.534165 0.128059 Br\n0.985075 0.076141 0.237069 Br\n0.720352 0.646159 0.303480 Br\n0.547661 0.239792 0.351388 Br\n0.332734 0.825948 0.434497 Br\n0.093673 0.389610 0.489342 Br\n0.926098 0.956163 0.571733 Br\n0.677195 0.503522 0.636253 Br\n0.487143 0.082248 0.723946 Br\n0.287706 0.669035 0.787185 Br\n0.076560 0.258916 0.873165 Br\n0.831431 0.818731 0.929950 Br\n0.662809 0.379141 0.999043 Br\n0.759871 0.443436 0.446418 Fe\n0.497464 0.875866 0.876993 Fe\n0.196355 0.065863 0.460390 Te\n0.955612 0.500120 0.913785 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Br",
"Fe",
"Te"
],
"chemical_system": "Br-Fe-Te",
"density": 3.7371508835525202,
"density_atomic": 0.02726954776614148,
"volume": 660.0769530307074,
"volume_molar": 22.08375735323794,
"formula_full": "Fe2 Te2 Br14",
"formula_reduced": "FeTeBr7",
"formula_anonymous": "ABC7",
"formation_energy": -0.674793355027131,
"spacegroup": 1
},
{
"id": "oqmd-31158",
"created_at": "2022-09-04T15:15:51.523250Z",
"updated_at": "2022-09-04T15:15:51.523274Z",
"structure_string": "Pb8 O12\n1.0\n6.597975 -0.031609 -2.441010\n-0.000014 7.257367 0.001835\n-4.852693 0.074090 8.894823\nO Pb\n12 8\ndirect\n0.930964 0.655811 0.079302 O\n0.000375 0.098789 0.108324 O\n0.784552 0.600027 0.328189 O\n0.576299 0.912454 0.380666 O\n0.545186 0.472332 0.455233 O\n0.130959 0.998131 0.462882 O\n0.435596 0.418487 0.714901 O\n0.071403 0.003573 0.849080 O\n0.220294 0.445230 0.866361 O\n0.692987 0.071426 0.905663 O\n0.116363 0.810062 0.906623 O\n0.091149 0.457520 0.929264 O\n0.725878 0.382573 0.055769 Pb\n0.772701 0.872259 0.144320 Pb\n0.357086 0.153528 0.144811 Pb\n0.362140 0.656932 0.212052 Pb\n0.968511 0.343535 0.545657 Pb\n0.526930 0.163551 0.606901 Pb\n0.060452 0.825662 0.612390 Pb\n0.630170 0.658118 0.691617 Pb\n",
"nsites": 20,
"nelements": 2,
"elements": [
"O",
"Pb"
],
"chemical_system": "O-Pb",
"density": 9.034586353580442,
"density_atomic": 0.058831923165400125,
"volume": 339.9514910259177,
"volume_molar": 10.236178652649766,
"formula_full": "Pb8 O12",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"formation_energy": -1.19814889652725,
"spacegroup": 1
},
{
"id": "oqmd-37462",
"created_at": "2022-09-04T15:16:11.806018Z",
"updated_at": "2022-09-04T15:16:11.806053Z",
"structure_string": "Fe2 P2 O7\n1.0\n5.463386 -0.011483 0.022746\n-1.252965 5.107930 0.001268\n-0.624200 -0.854872 4.356142\nFe O P\n2 7 2\ndirect\n0.691503 0.385048 0.460824 Fe\n0.296805 0.753811 0.490081 Fe\n0.369534 0.453350 0.185430 O\n0.635584 0.008309 0.243606 O\n0.915685 0.686052 0.252389 O\n0.376802 0.144538 0.690151 O\n0.074102 0.444815 0.693162 O\n0.624297 0.690186 0.757286 O\n0.013445 0.053057 0.964878 O\n0.785904 0.851258 0.062212 P\n0.216938 0.286479 0.878581 P\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.9003693443027507,
"density_atomic": 0.09045663921569229,
"volume": 121.60522539170056,
"volume_molar": 6.657488949639518,
"formula_full": "Fe2 P2 O7",
"formula_reduced": "Fe2P2O7",
"formula_anonymous": "A2B2C7",
"formation_energy": -2.31101454144542,
"spacegroup": 1
},
{
"id": "oqmd-66498",
"created_at": "2022-09-04T15:16:12.892280Z",
"updated_at": "2022-09-04T15:16:12.892300Z",
"structure_string": "Si4 O8\n1.0\n5.038594 -0.036480 -0.031264\n0.515750 5.187480 0.007529\n-2.097494 -2.215808 6.232050\nO Si\n8 4\ndirect\n0.254803 0.251476 0.035388 O\n0.810307 0.178565 0.125256 O\n0.593378 0.673660 0.221879 O\n0.120376 0.618859 0.390877 O\n0.340015 0.156441 0.398829 O\n0.759755 0.543600 0.582152 O\n0.848790 0.044143 0.599027 O\n0.528474 0.389374 0.814684 O\n0.546680 0.367493 0.042701 Si\n0.131955 0.297310 0.236214 Si\n0.831159 0.725013 0.453635 Si\n0.619853 0.285604 0.596678 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 2.4515846282599165,
"density_atomic": 0.07371536851491425,
"volume": 162.7883064516205,
"volume_molar": 8.169450796113958,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"formation_energy": -2.99130220308584,
"spacegroup": 1
},
{
"id": "oqmd-66501",
"created_at": "2022-09-04T15:16:14.162297Z",
"updated_at": "2022-09-04T15:16:14.162314Z",
"structure_string": "Si4 O8\n1.0\n4.593110 -0.293409 -0.416579\n-1.532728 4.500754 -0.012607\n-0.852766 -0.326082 6.319769\nO Si\n8 4\ndirect\n0.135722 0.635003 0.042016 O\n0.227465 0.123510 0.222540 O\n0.749067 0.727347 0.312854 O\n0.250557 0.575773 0.443841 O\n0.758554 0.402463 0.631163 O\n0.195603 0.997289 0.685561 O\n0.746338 0.005231 0.914034 O\n0.552076 0.465776 0.977299 O\n0.910687 0.820967 0.080795 Si\n0.339493 0.487733 0.215858 Si\n0.006928 0.676842 0.535043 Si\n0.567714 0.217350 0.805067 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
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"density": 3.1680304516782507,
"density_atomic": 0.09525778939872412,
"volume": 125.97395001233072,
"volume_molar": 6.321940492228828,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"formation_energy": -2.8602863522525,
"spacegroup": 1
},
{
"id": "oqmd-22698",
"created_at": "2022-09-04T15:16:15.071133Z",
"updated_at": "2022-09-04T15:16:15.071163Z",
"structure_string": "B1 H2 S3 N3 F4\n1.0\n4.999346 0.127619 0.185767\n1.043564 6.428877 0.946650\n1.310321 1.400281 5.320559\nB F H N S\n1 4 2 3 3\ndirect\n0.522034 0.754747 0.296779 B\n0.692388 0.930118 0.121677 F\n0.320326 0.751251 0.168282 F\n0.696295 0.548056 0.351111 F\n0.403155 0.778270 0.539084 F\n0.797776 0.545758 0.008852 H\n0.768036 0.436931 0.783911 H\n0.297004 0.309753 0.126821 N\n0.995775 0.145440 0.592999 N\n0.884858 0.448328 0.899925 N\n0.075031 0.223081 0.037675 S\n0.245319 0.291026 0.424758 S\n0.851200 0.034940 0.461427 S\n",
"nsites": 13,
"nelements": 5,
"elements": [
"B",
"F",
"H",
"N",
"S"
],
"chemical_system": "B-F-H-N-S",
"density": 2.319537917538398,
"density_atomic": 0.07998375396195137,
"volume": 162.53300646759038,
"volume_molar": 7.529204946875535,
"formula_full": "B1 H2 S3 N3 F4",
"formula_reduced": "BH2S3N3F4",
"formula_anonymous": "AB2C3D3E4",
"formation_energy": -1.17374100761257,
"spacegroup": 1
}
]
}