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{
"id": "oqmd-1251732",
"created_at": "2022-09-04T15:41:20.240557Z",
"updated_at": "2022-09-04T15:41:20.240583Z",
"structure_string": "Zn4 As4 O2\n1.0\n5.160185 0.000000 0.000000\n0.000000 5.365909 0.000000\n-2.580093 0.000000 6.123111\nAs O Zn\n4 2 4\ndirect\n0.889179 0.616582 0.225572 As\n0.616582 0.889179 0.225572 As\n0.383418 0.110821 0.725575 As\n0.110821 0.383418 0.725575 As\n0.720537 0.720537 0.040314 O\n0.279464 0.279464 0.540313 O\n0.386657 0.116151 0.207471 Zn\n0.116151 0.386657 0.207471 Zn\n0.883849 0.613343 0.707470 Zn\n0.613343 0.883849 0.707470 Zn\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.8110987584963585,
"density_atomic": 0.058981972506662365,
"volume": 169.5433295125971,
"volume_molar": 10.210137952439217,
"formula_full": "Zn4 As4 O2",
"formula_reduced": "Zn2As2O",
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"spacegroup": 1
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{
"id": "oqmd-1258413",
"created_at": "2022-09-04T15:41:20.153033Z",
"updated_at": "2022-09-04T15:41:20.153059Z",
"structure_string": "P4 Pd8 O2\n1.0\n3.694888 0.000000 0.000000\n1.368911 6.745896 0.000000\n0.844767 0.596305 8.538622\nO P Pd\n2 4 8\ndirect\n0.218423 0.575466 0.871447 O\n0.923256 0.195580 0.884091 O\n0.903699 0.194440 0.065371 P\n0.421452 0.862638 0.458975 P\n0.102985 0.363101 0.509549 P\n0.394439 0.748361 0.922774 P\n0.827337 0.565808 0.084490 Pd\n0.201028 0.874221 0.167778 Pd\n0.353048 0.255198 0.218899 Pd\n0.559829 0.539982 0.381657 Pd\n0.850952 0.084896 0.437877 Pd\n0.922107 0.695917 0.603491 Pd\n0.561273 0.344749 0.681017 Pd\n0.275233 0.985561 0.712582 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"P",
"Pd"
],
"chemical_system": "O-P-Pd",
"density": 7.858855882169173,
"density_atomic": 0.0657808267731381,
"volume": 212.82797262920636,
"volume_molar": 9.154857205989343,
"formula_full": "P4 Pd8 O2",
"formula_reduced": "P2Pd4O",
"formula_anonymous": "AB2C4",
"formation_energy": -0.619240951971233,
"spacegroup": 1
},
{
"id": "oqmd-1250867",
"created_at": "2022-09-04T15:41:20.671526Z",
"updated_at": "2022-09-04T15:41:20.671552Z",
"structure_string": "Rb4 As4 O4\n1.0\n5.381313 0.000000 0.000000\n0.024167 5.386946 0.000000\n0.012548 2.588096 9.916553\nAs O Rb\n4 4 4\ndirect\n0.786802 0.502321 0.473498 As\n0.719038 0.953869 0.474339 As\n0.278418 0.928762 0.524423 As\n0.226774 0.475379 0.524574 As\n0.545719 0.294870 0.056209 O\n0.954395 0.794832 0.056699 O\n0.453461 0.488497 0.944401 O\n0.043995 0.989241 0.944854 O\n0.468333 0.728695 0.161914 Rb\n0.029686 0.226497 0.164661 Rb\n0.528638 0.060094 0.835338 Rb\n0.964736 0.556939 0.839089 Rb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"O",
"Rb"
],
"chemical_system": "As-O-Rb",
"density": 4.07557117351291,
"density_atomic": 0.041743574352977444,
"volume": 287.46939345753646,
"volume_molar": 14.426509596609229,
"formula_full": "Rb4 As4 O4",
"formula_reduced": "RbAsO",
"formula_anonymous": "ABC",
"formation_energy": -0.687274892792918,
"spacegroup": 1
},
{
"id": "oqmd-1201734",
"created_at": "2022-09-04T15:41:21.056760Z",
"updated_at": "2022-09-04T15:41:21.056789Z",
"structure_string": "Mo4 N4 O4\n1.0\n3.921657 0.000000 0.000000\n1.833972 5.905727 0.000000\n1.705803 2.557500 5.740842\nMo N O\n4 4 4\ndirect\n0.587679 0.042607 0.216145 Mo\n0.315286 0.606232 0.265065 Mo\n0.877470 0.292125 0.537209 Mo\n0.612480 0.635439 0.701472 Mo\n0.752704 0.662445 0.341605 N\n0.659105 0.023683 0.527502 N\n0.317949 0.990178 0.577879 N\n0.168146 0.546967 0.606715 N\n0.156633 0.973832 0.162381 O\n0.209465 0.345211 0.210638 O\n0.685189 0.236303 0.879328 O\n0.657893 0.644976 0.974063 O\n",
"nsites": 12,
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"elements": [
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 6.291804863120425,
"density_atomic": 0.09025321435103849,
"volume": 132.95925343252802,
"volume_molar": 6.672494495959974,
"formula_full": "Mo4 N4 O4",
"formula_reduced": "MoNO",
"formula_anonymous": "ABC",
"formation_energy": -0.91023771540742,
"spacegroup": 1
},
{
"id": "oqmd-1258557",
"created_at": "2022-09-04T15:41:21.341424Z",
"updated_at": "2022-09-04T15:41:21.341456Z",
"structure_string": "V3 Sb5 Pt5\n1.0\n6.182665 0.000000 0.000000\n3.091332 6.755917 0.000000\n3.091332 0.002075 6.779357\nPt Sb V\n5 5 3\ndirect\n0.311939 0.462217 0.079765 Pt\n0.146867 0.243207 0.272556 Pt\n0.999851 0.000149 0.500000 Pt\n0.756793 0.853133 0.727444 Pt\n0.537783 0.688061 0.920235 Pt\n0.682399 0.317601 0.000000 Sb\n0.530166 0.127867 0.229657 Sb\n0.327945 0.905408 0.404201 Sb\n0.094592 0.672055 0.595799 Sb\n0.872133 0.469834 0.770343 Sb\n0.192306 0.807694 0.000000 V\n0.998547 0.601320 0.198190 V\n0.398680 0.001453 0.801810 V\n",
"nsites": 13,
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"elements": [
"Pt",
"Sb",
"V"
],
"chemical_system": "Pt-Sb-V",
"density": 10.186183995661503,
"density_atomic": 0.045908682250472545,
"volume": 283.1708374697727,
"volume_molar": 13.11765109515426,
"formula_full": "V3 Sb5 Pt5",
"formula_reduced": "V3(SbPt)5",
"formula_anonymous": "A3B5C5",
"formation_energy": -0.369326828076923,
"spacegroup": 1
},
{
"id": "oqmd-1258410",
"created_at": "2022-09-04T15:41:22.339105Z",
"updated_at": "2022-09-04T15:41:22.339134Z",
"structure_string": "P4 Os8 O2\n1.0\n3.924294 0.000000 0.000000\n0.001014 5.349214 0.000000\n0.063943 1.914250 11.120491\nO Os P\n2 8 4\ndirect\n0.816299 0.508713 0.974360 O\n0.672485 0.008228 0.974369 O\n0.757812 0.660781 0.245765 Os\n0.746055 0.160940 0.246084 Os\n0.831792 0.330418 0.442576 Os\n0.684051 0.829818 0.442664 Os\n0.185383 0.662985 0.559686 Os\n0.327346 0.162987 0.559977 Os\n0.234820 0.841032 0.756468 Os\n0.264499 0.341307 0.756676 Os\n0.932515 0.967414 0.093803 P\n0.555945 0.466493 0.096084 P\n0.291814 0.029418 0.925567 P\n0.199212 0.529485 0.925888 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"O",
"Os",
"P"
],
"chemical_system": "O-Os-P",
"density": 11.934292888848852,
"density_atomic": 0.059972556708870875,
"volume": 233.44010607987272,
"volume_molar": 10.041494127445182,
"formula_full": "P4 Os8 O2",
"formula_reduced": "P2Os4O",
"formula_anonymous": "AB2C4",
"formation_energy": 0.256918478743054,
"spacegroup": 1
},
{
"id": "oqmd-1260347",
"created_at": "2022-09-04T15:41:25.222850Z",
"updated_at": "2022-09-04T15:41:25.222877Z",
"structure_string": "Sr2 Ir2 N2 O4\n1.0\n5.512513 0.000000 0.000000\n-2.658153 4.836035 0.000000\n-2.704799 -1.573176 5.224369\nIr N O Sr\n2 2 4 2\ndirect\n0.342578 0.187834 0.501103 Ir\n0.698298 0.848234 0.520248 Ir\n0.723217 0.562886 0.696911 N\n0.137711 0.161997 0.698831 N\n0.844396 0.814977 0.276316 O\n0.255001 0.441210 0.280877 O\n0.453098 0.016768 0.284547 O\n0.535533 0.972734 0.724216 O\n0.739799 0.359094 0.113088 Sr\n0.270370 0.634272 0.903858 Sr\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ir",
"N",
"O",
"Sr"
],
"chemical_system": "Ir-N-O-Sr",
"density": 7.769872933325391,
"density_atomic": 0.07180043810732127,
"volume": 139.27491619275133,
"volume_molar": 8.387331496499518,
"formula_full": "Sr2 Ir2 N2 O4",
"formula_reduced": "SrIrNO2",
"formula_anonymous": "ABCD2",
"formation_energy": -1.2243395044202,
"spacegroup": 1
},
{
"id": "oqmd-1260349",
"created_at": "2022-09-04T15:41:24.678133Z",
"updated_at": "2022-09-04T15:41:24.678149Z",
"structure_string": "Sr2 Ir2 N4 O2\n1.0\n5.517987 0.000000 0.000000\n2.753659 4.810766 0.000000\n2.737028 -1.530714 5.252090\nIr N O Sr\n2 4 2 2\ndirect\n0.692593 0.143503 0.476861 Ir\n0.325877 0.825343 0.494123 Ir\n0.149715 0.011330 0.281104 N\n0.531377 0.442291 0.304972 N\n0.724909 0.836528 0.307430 N\n0.854202 0.009076 0.716983 N\n0.253929 0.175362 0.724031 O\n0.452026 0.559132 0.727182 O\n0.264627 0.367396 0.096059 Sr\n0.750743 0.630048 0.871252 Sr\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ir",
"N",
"O",
"Sr"
],
"chemical_system": "Ir-N-O-Sr",
"density": 7.714284666616074,
"density_atomic": 0.0717253926683389,
"volume": 139.4206379076989,
"volume_molar": 8.396107063291545,
"formula_full": "Sr2 Ir2 N4 O2",
"formula_reduced": "SrIrN2O",
"formula_anonymous": "ABCD2",
"formation_energy": -0.559442252313153,
"spacegroup": 1
},
{
"id": "oqmd-1260354",
"created_at": "2022-09-04T15:41:25.556733Z",
"updated_at": "2022-09-04T15:41:25.556750Z",
"structure_string": "Sr6 Ir6 N12 O6\n1.0\n5.569619 0.000000 0.000000\n2.666125 4.936554 0.000000\n0.564118 0.032191 14.060297\nIr N O Sr\n6 12 6 6\ndirect\n0.990332 0.016624 0.001797 Ir\n0.641395 0.670422 0.137070 Ir\n0.661888 0.692421 0.352346 Ir\n0.015791 0.965715 0.506975 Ir\n0.330079 0.307278 0.645107 Ir\n0.339027 0.358481 0.864401 Ir\n0.830223 0.798579 0.055771 N\n0.771736 0.309727 0.100325 N\n0.285190 0.854680 0.100998 N\n0.887181 0.798063 0.414256 N\n0.363088 0.815400 0.437990 N\n0.640320 0.153494 0.555815 N\n0.104500 0.197869 0.582893 N\n0.133707 0.687957 0.608136 N\n0.091707 0.425197 0.762635 N\n0.701600 0.156657 0.898964 N\n0.226693 0.717333 0.903932 N\n0.148547 0.241378 0.952491 N\n0.946515 0.551220 0.240233 O\n0.503131 0.014503 0.259012 O\n0.476717 0.557168 0.259383 O\n0.862913 0.306021 0.397217 O\n0.518739 0.962283 0.730616 O\n0.542003 0.428771 0.738097 O\n0.308510 0.343302 0.116367 Sr\n0.983436 0.013266 0.254337 Sr\n0.333635 0.334117 0.397228 Sr\n0.667426 0.649278 0.598830 Sr\n0.010762 0.993186 0.747808 Sr\n0.683205 0.679617 0.878968 Sr\n",
"nsites": 30,
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"elements": [
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],
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"density": 8.346417539053778,
"density_atomic": 0.07760279808615687,
"volume": 386.58399877145064,
"volume_molar": 7.760210853884476,
"formula_full": "Sr6 Ir6 N12 O6",
"formula_reduced": "SrIrN2O",
"formula_anonymous": "ABCD2",
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"spacegroup": 1
},
{
"id": "oqmd-1259151",
"created_at": "2022-09-04T15:41:41.572907Z",
"updated_at": "2022-09-04T15:41:41.572930Z",
"structure_string": "Ho2 Mg2 Cu2 O6\n1.0\n3.101622 0.000000 0.000000\n1.416054 5.776288 0.000000\n0.337705 0.171382 8.829104\nCu Ho Mg O\n2 2 2 6\ndirect\n0.200483 0.731986 0.286415 Cu\n0.072344 0.270047 0.794962 Cu\n0.406662 0.137546 0.458690 Ho\n0.851885 0.860303 0.947463 Ho\n0.648391 0.335608 0.104814 Mg\n0.596900 0.652451 0.596096 Mg\n0.410344 0.668178 0.090572 O\n0.874583 0.236636 0.300231 O\n0.036399 0.812391 0.486707 O\n0.829749 0.320615 0.604805 O\n0.405066 0.794876 0.784367 O\n0.231078 0.179370 0.994306 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.314995064559311,
"density_atomic": 0.07586245737201205,
"volume": 158.1810083102734,
"volume_molar": 7.938235813359968,
"formula_full": "Ho2 Mg2 Cu2 O6",
"formula_reduced": "HoMgCuO3",
"formula_anonymous": "ABCD3",
"formation_energy": -2.55970321947054,
"spacegroup": 1
},
{
"id": "oqmd-1259281",
"created_at": "2022-09-04T15:41:42.523564Z",
"updated_at": "2022-09-04T15:41:42.523586Z",
"structure_string": "Li2 Lu2 Ni2 O6\n1.0\n3.163218 0.000000 0.000000\n0.963967 4.711733 0.000000\n0.130728 0.049227 8.860133\nLi Lu Ni O\n2 2 2 6\ndirect\n0.334847 0.996028 0.254875 Li\n0.364092 0.012486 0.756273 Li\n0.870823 0.981641 0.003671 Lu\n0.856226 0.024240 0.512218 Lu\n0.468024 0.488217 0.241410 Ni\n0.926903 0.572659 0.745586 Ni\n0.286711 0.234603 0.091560 O\n0.896064 0.773285 0.241006 O\n0.289877 0.251966 0.405617 O\n0.438142 0.745334 0.598756 O\n0.814825 0.189928 0.747050 O\n0.453416 0.729672 0.901951 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 7.2581306460353785,
"density_atomic": 0.09087223493033224,
"volume": 132.05353658573353,
"volume_molar": 6.627041543125809,
"formula_full": "Li2 Lu2 Ni2 O6",
"formula_reduced": "LiLuNiO3",
"formula_anonymous": "ABCD3",
"formation_energy": -2.25235875817899,
"spacegroup": 1
},
{
"id": "oqmd-1259186",
"created_at": "2022-09-04T15:41:53.364306Z",
"updated_at": "2022-09-04T15:41:53.364330Z",
"structure_string": "Gd2 Mg2 Au2 O6\n1.0\n3.455052 0.000000 0.000000\n-1.026450 5.560415 0.000000\n-0.192629 -2.844224 10.848668\nAu Gd Mg O\n2 2 2 6\ndirect\n0.066572 0.915828 0.291965 Au\n0.614788 0.767115 0.451486 Au\n0.829811 0.989279 0.020365 Gd\n0.191117 0.927133 0.695456 Gd\n0.473842 0.409992 0.185661 Mg\n0.730965 0.363512 0.518885 Mg\n0.960612 0.383950 0.092414 O\n0.345852 0.992507 0.133688 O\n0.591994 0.411013 0.354287 O\n0.274675 0.559072 0.589794 O\n0.706665 0.091243 0.595755 O\n0.689804 0.944567 0.825460 O\n",
"nsites": 12,
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"elements": [
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"Gd",
"Mg",
"O"
],
"chemical_system": "Au-Gd-Mg-O",
"density": 6.796417435915007,
"density_atomic": 0.05757620460064907,
"volume": 208.4194344388015,
"volume_molar": 10.459426427583784,
"formula_full": "Gd2 Mg2 Au2 O6",
"formula_reduced": "GdMgAuO3",
"formula_anonymous": "ABCD3",
"formation_energy": -2.24054183488382,
"spacegroup": 1
}
]
}