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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=76",
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{
"id": "oqmd-825041",
"created_at": "2022-09-04T15:22:45.368418Z",
"updated_at": "2022-09-04T15:22:45.368451Z",
"structure_string": "Sn4 O12\n1.0\n-2.352027 -4.752073 0.531842\n-3.210140 5.102323 0.108367\n4.735711 0.129409 -7.726465\nO Sn\n12 4\ndirect\n0.483882 0.461578 0.159293 O\n0.117773 0.735000 0.214270 O\n0.855753 0.178645 0.285180 O\n0.155731 0.507937 0.434284 O\n0.685445 0.468500 0.475208 O\n0.962828 0.110749 0.545035 O\n0.477606 0.026845 0.643831 O\n0.103490 0.222406 0.748837 O\n0.735092 0.364983 0.767165 O\n0.678247 0.803413 0.822010 O\n0.339659 0.963841 0.925239 O\n0.800136 0.830125 0.999303 O\n0.372861 0.088788 0.182106 Sn\n0.985464 0.788866 0.410318 Sn\n0.135424 0.571834 0.683223 Sn\n0.590068 0.387035 0.954710 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
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],
"chemical_system": "O-Sn",
"density": 5.675213408976533,
"density_atomic": 0.08200420616072142,
"volume": 195.11194302206073,
"volume_molar": 7.343697405224685,
"formula_full": "Sn4 O12",
"formula_reduced": "SnO3",
"formula_anonymous": "AB3",
"formation_energy": -1.04607036112187,
"spacegroup": 1
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{
"id": "oqmd-824916",
"created_at": "2022-09-04T15:22:45.396040Z",
"updated_at": "2022-09-04T15:22:45.396058Z",
"structure_string": "Fe2 Se1 O6\n1.0\n3.717240 0.001777 0.026555\n1.817350 5.614243 0.217872\n1.530199 -0.098204 5.915642\nFe O Se\n2 6 1\ndirect\n0.349413 0.676447 0.273105 Fe\n0.000240 0.275879 0.355104 Fe\n0.130894 0.253676 0.028929 O\n0.850536 0.620631 0.333213 O\n0.465137 0.344382 0.358628 O\n0.148147 0.964716 0.393293 O\n0.837899 0.283197 0.685559 O\n0.540695 0.655906 0.952755 O\n0.995881 0.465073 0.823149 Se\n",
"nsites": 9,
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"elements": [
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"O",
"Se"
],
"chemical_system": "Fe-O-Se",
"density": 3.8608848415556736,
"density_atomic": 0.07300183356159431,
"volume": 123.2845746594347,
"volume_molar": 8.249300690398275,
"formula_full": "Fe2 Se1 O6",
"formula_reduced": "Fe2SeO6",
"formula_anonymous": "AB2C6",
"formation_energy": -1.122111555789,
"spacegroup": 1
},
{
"id": "oqmd-825044",
"created_at": "2022-09-04T15:22:45.413831Z",
"updated_at": "2022-09-04T15:22:45.413860Z",
"structure_string": "Ru4 O12\n1.0\n-2.679009 -4.479336 -0.064772\n-2.525941 4.390873 0.117097\n3.623318 -0.134240 -8.954988\nO Ru\n12 4\ndirect\n0.581524 0.920811 0.113322 O\n0.955521 0.663258 0.116526 O\n0.218683 0.209593 0.132485 O\n0.841122 0.803866 0.375932 O\n0.063243 0.375697 0.389683 O\n0.444418 0.008222 0.393220 O\n0.963379 0.581235 0.619795 O\n0.218725 0.199819 0.629237 O\n0.592445 0.942947 0.632102 O\n0.749862 0.747538 0.848392 O\n0.079618 0.460250 0.886324 O\n0.386507 0.100995 0.902938 O\n0.923542 0.998250 0.216917 Ru\n0.203500 0.841525 0.516508 Ru\n0.850183 0.164716 0.528555 Ru\n0.093961 0.815043 0.948063 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
"Ru"
],
"chemical_system": "O-Ru",
"density": 4.812862483439924,
"density_atomic": 0.0777730873353661,
"volume": 205.72669220402994,
"volume_molar": 7.7432193658866435,
"formula_full": "Ru4 O12",
"formula_reduced": "RuO3",
"formula_anonymous": "AB3",
"formation_energy": -0.901613111909065,
"spacegroup": 1
},
{
"id": "oqmd-825040",
"created_at": "2022-09-04T15:22:45.419885Z",
"updated_at": "2022-09-04T15:22:45.419911Z",
"structure_string": "Sn4 O12\n1.0\n-2.508540 -5.283181 0.359698\n-2.650894 5.329307 0.154845\n4.269088 0.095964 -7.817865\nO Sn\n12 4\ndirect\n0.144196 0.164467 0.052057 O\n0.576221 0.865569 0.136780 O\n0.055594 0.736696 0.181749 O\n0.362437 0.015153 0.362908 O\n0.711529 0.662073 0.366391 O\n0.106875 0.478947 0.440625 O\n0.732439 0.209692 0.651986 O\n0.237611 0.240814 0.667959 O\n0.282945 0.867575 0.786605 O\n0.960394 0.353609 0.840664 O\n0.810260 0.805147 0.888211 O\n0.560895 0.213812 0.954738 O\n0.218210 0.852366 0.012002 Sn\n0.794162 0.057248 0.432061 Sn\n0.175939 0.859700 0.535912 Sn\n0.419758 0.467680 0.939372 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
"Sn"
],
"chemical_system": "O-Sn",
"density": 5.474227621967735,
"density_atomic": 0.07910005459398474,
"volume": 202.27546089730183,
"volume_molar": 7.6133206113589225,
"formula_full": "Sn4 O12",
"formula_reduced": "SnO3",
"formula_anonymous": "AB3",
"formation_energy": -1.06195758799687,
"spacegroup": 1
},
{
"id": "oqmd-827434",
"created_at": "2022-09-04T15:22:45.441384Z",
"updated_at": "2022-09-04T15:22:45.441411Z",
"structure_string": "Sr4 C3 Se1\n1.0\n5.428931 -0.002407 -0.000346\n-1.222104 5.431978 0.000071\n-2.054074 -2.666046 7.453781\nC Se Sr\n3 1 4\ndirect\n0.581327 0.442230 0.630947 C\n0.772045 0.643979 0.635643 C\n0.964412 0.843815 0.637312 C\n0.132077 0.503963 0.130803 Se\n0.676476 0.441473 0.283766 Sr\n0.415912 0.913281 0.535367 Sr\n0.132162 0.379140 0.728436 Sr\n0.930917 0.906257 0.989786 Sr\n",
"nsites": 8,
"nelements": 3,
"elements": [
"C",
"Se",
"Sr"
],
"chemical_system": "C-Se-Sr",
"density": 3.5167779446266607,
"density_atomic": 0.036399228759831724,
"volume": 219.78487656387873,
"volume_molar": 16.544693294836282,
"formula_full": "Sr4 C3 Se1",
"formula_reduced": "Sr4C3Se",
"formula_anonymous": "AB3C4",
"formation_energy": -0.406945321562501,
"spacegroup": 1
},
{
"id": "oqmd-825111",
"created_at": "2022-09-04T15:22:45.455039Z",
"updated_at": "2022-09-04T15:22:45.455064Z",
"structure_string": "Tc4 O11\n1.0\n-5.032269 -8.574530 -0.120749\n-2.407270 4.207151 0.097286\n1.692419 -0.032200 -4.534435\nO Tc\n11 4\ndirect\n0.975072 0.553335 0.147690 O\n0.771736 0.909384 0.189383 O\n0.455507 0.568183 0.204350 O\n0.299238 0.921659 0.219796 O\n0.129222 0.237538 0.222084 O\n0.629077 0.276678 0.288110 O\n0.038018 0.395263 0.671299 O\n0.232305 0.086239 0.703675 O\n0.910365 0.792458 0.736083 O\n0.689167 0.998680 0.753699 O\n0.399436 0.752237 0.755887 O\n0.574852 0.896936 0.066755 Tc\n0.127129 0.862336 0.943348 Tc\n0.897299 0.122527 0.952534 Tc\n0.228509 0.470769 0.952654 Tc\n",
"nsites": 15,
"nelements": 2,
"elements": [
"O",
"Tc"
],
"chemical_system": "O-Tc",
"density": 4.989818784884562,
"density_atomic": 0.0793567084578397,
"volume": 189.01993658128018,
"volume_molar": 7.5886977635916155,
"formula_full": "Tc4 O11",
"formula_reduced": "Tc4O11",
"formula_anonymous": "A4B11",
"formation_energy": -1.42548555631109,
"spacegroup": 1
},
{
"id": "oqmd-825217",
"created_at": "2022-09-04T15:22:45.464322Z",
"updated_at": "2022-09-04T15:22:45.464355Z",
"structure_string": "Mn4 H6 O11\n1.0\n-5.200683 -8.801553 -0.521152\n-2.348492 4.256924 0.155286\n1.579138 -0.168637 -4.282670\nH Mn O\n6 4 11\ndirect\n0.191501 0.477725 0.240834 H\n0.694094 0.521149 0.249468 H\n0.929709 0.674041 0.420581 H\n0.245129 0.039983 0.558656 H\n0.083750 0.375151 0.591598 H\n0.806465 0.551066 0.746770 H\n0.095530 0.861831 0.008463 Mn\n0.419382 0.177072 0.029905 Mn\n0.904867 0.161682 0.991588 Mn\n0.598446 0.890907 0.995300 Mn\n0.779415 0.944051 0.221246 O\n0.965694 0.603227 0.235769 O\n0.105514 0.259980 0.254382 O\n0.274096 0.960814 0.268661 O\n0.616833 0.297007 0.269147 O\n0.897013 0.769781 0.743498 O\n0.725622 0.087932 0.757585 O\n0.041427 0.435228 0.769374 O\n0.233854 0.106951 0.793156 O\n0.524487 0.446979 0.807312 O\n0.403063 0.794204 0.822022 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"H",
"Mn",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.619353084120512,
"density_atomic": 0.11391962476250082,
"volume": 184.3404948337981,
"volume_molar": 5.286306703129451,
"formula_full": "Mn4 H6 O11",
"formula_reduced": "Mn4H6O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -1.3291019546009,
"spacegroup": 1
},
{
"id": "oqmd-825120",
"created_at": "2022-09-04T15:22:45.471697Z",
"updated_at": "2022-09-04T15:22:45.471736Z",
"structure_string": "Li1 B3 Se5\n1.0\n6.199909 -0.000370 -0.000767\n1.273678 6.310911 0.000541\n0.338072 1.235746 6.421647\nB Li Se\n3 1 5\ndirect\n0.434881 0.082355 0.146039 B\n0.903023 0.196517 0.264531 B\n0.795842 0.711381 0.386204 B\n0.835000 0.161733 0.770854 Li\n0.137145 0.195471 0.022644 Se\n0.614839 0.302628 0.097981 Se\n0.501904 0.776855 0.265210 Se\n0.975010 0.420030 0.439897 Se\n0.940639 0.918510 0.489603 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"B",
"Li",
"Se"
],
"chemical_system": "B-Li-Se",
"density": 2.8693947713689902,
"density_atomic": 0.03581953155566035,
"volume": 251.25956731217448,
"volume_molar": 16.812449796117882,
"formula_full": "Li1 B3 Se5",
"formula_reduced": "LiB3Se5",
"formula_anonymous": "AB3C5",
"formation_energy": -0.242285572222222,
"spacegroup": 1
},
{
"id": "oqmd-825149",
"created_at": "2022-09-04T15:22:45.481518Z",
"updated_at": "2022-09-04T15:22:45.481548Z",
"structure_string": "Ba3 C3 Se1\n1.0\n4.348941 0.002155 -0.000162\n1.205312 6.888058 0.000434\n0.093936 2.932909 7.921096\nBa C Se\n3 3 1\ndirect\n0.693035 0.563491 0.152121 Ba\n0.355639 0.023713 0.333885 Ba\n0.320190 0.182486 0.827998 Ba\n0.779339 0.200657 0.072653 C\n0.926394 0.010196 0.088231 C\n0.125848 0.835454 0.103806 C\n0.811761 0.220433 0.530001 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"C",
"Se"
],
"chemical_system": "Ba-C-Se",
"density": 3.688252150944621,
"density_atomic": 0.029504013645717184,
"volume": 237.2558555610661,
"volume_molar": 20.411259404613844,
"formula_full": "Ba3 C3 Se1",
"formula_reduced": "Ba3C3Se",
"formula_anonymous": "AB3C3",
"formation_energy": -0.4275501275,
"spacegroup": 1
},
{
"id": "oqmd-825132",
"created_at": "2022-09-04T15:22:45.549188Z",
"updated_at": "2022-09-04T15:22:45.549202Z",
"structure_string": "Ca3 C3 Se1\n1.0\n3.913274 -0.000794 0.000398\n-1.622054 5.253742 0.002772\n-1.923696 -2.055136 6.268603\nC Ca Se\n3 3 1\ndirect\n0.794955 0.601654 0.023601 C\n0.730305 0.435419 0.140024 C\n0.851907 0.760171 0.903597 C\n0.555400 0.971950 0.153847 Ca\n0.537654 0.595588 0.484692 Ca\n0.040928 0.256450 0.864089 Ca\n0.276131 0.059487 0.516175 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Ca",
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],
"chemical_system": "C-Ca-Se",
"density": 3.0303227557974006,
"density_atomic": 0.054306563484939264,
"volume": 128.8978633667604,
"volume_molar": 11.089158240826837,
"formula_full": "Ca3 C3 Se1",
"formula_reduced": "Ca3C3Se",
"formula_anonymous": "AB3C3",
"formation_energy": -0.596263980357143,
"spacegroup": 1
},
{
"id": "oqmd-825269",
"created_at": "2022-09-04T15:22:45.521434Z",
"updated_at": "2022-09-04T15:22:45.521450Z",
"structure_string": "Li6 Zr4 O11\n1.0\n-5.924513 -10.050951 -0.339024\n-2.464101 4.731952 0.383621\n2.033536 -0.188245 -4.886976\nLi O Zr\n6 11 4\ndirect\n0.642304 0.556502 0.306140 Li\n0.166570 0.701953 0.473367 Li\n0.995719 0.953530 0.496817 Li\n0.770833 0.288171 0.553466 Li\n0.481202 0.089408 0.585235 Li\n0.341853 0.291862 0.586023 Li\n0.133797 0.307594 0.207040 O\n0.987501 0.613295 0.208496 O\n0.794663 0.973898 0.239733 O\n0.286020 0.953970 0.258245 O\n0.582417 0.126156 0.314573 O\n0.394296 0.727566 0.726393 O\n0.721893 0.000629 0.733857 O\n0.083355 0.459670 0.739191 O\n0.906794 0.759384 0.744862 O\n0.202460 0.108734 0.753692 O\n0.507861 0.424326 0.908466 O\n0.907484 0.135719 0.004223 Zr\n0.269698 0.579955 0.971015 Zr\n0.595957 0.872143 0.977215 Zr\n0.097922 0.873263 0.993525 Zr\n",
"nsites": 21,
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"elements": [
"Li",
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"Zr"
],
"chemical_system": "Li-O-Zr",
"density": 3.825316287957854,
"density_atomic": 0.08304533184710162,
"volume": 252.8739368356552,
"volume_molar": 7.251630676950784,
"formula_full": "Li6 Zr4 O11",
"formula_reduced": "Li6Zr4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -2.82903082260316,
"spacegroup": 1
},
{
"id": "oqmd-825022",
"created_at": "2022-09-04T15:22:45.571375Z",
"updated_at": "2022-09-04T15:22:45.571405Z",
"structure_string": "Cr4 O12\n1.0\n-2.497098 -4.042687 0.094358\n-2.487031 4.035953 -0.015528\n3.518054 0.128020 -8.989466\nCr O\n4 12\ndirect\n0.977277 0.027058 0.213425 Cr\n0.795319 0.150991 0.481362 Cr\n0.187128 0.853588 0.539763 Cr\n0.107663 0.732520 0.952221 Cr\n0.978103 0.681390 0.120895 O\n0.604149 0.951284 0.125604 O\n0.237376 0.307340 0.163773 O\n0.828962 0.807560 0.377514 O\n0.404469 0.057692 0.388996 O\n0.053343 0.388518 0.390068 O\n0.574067 0.919585 0.612813 O\n0.947025 0.578256 0.613517 O\n0.208853 0.198155 0.629545 O\n0.778198 0.720856 0.851518 O\n0.100313 0.399678 0.878643 O\n0.391529 0.051757 0.910343 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.6934442460553187,
"density_atomic": 0.08897483615223555,
"volume": 179.8261249127121,
"volume_molar": 6.768363978435593,
"formula_full": "Cr4 O12",
"formula_reduced": "CrO3",
"formula_anonymous": "AB3",
"formation_energy": -1.23289305922388,
"spacegroup": 1
}
]
}