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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=84",
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"results": [
{
"id": "oqmd-824586",
"created_at": "2022-09-04T15:22:46.870186Z",
"updated_at": "2022-09-04T15:22:46.870213Z",
"structure_string": "Ca2 Co1 F6\n1.0\n4.010949 0.004535 -0.041177\n1.848747 5.264519 -0.010784\n1.096623 1.040446 5.363080\nCa Co F\n2 1 6\ndirect\n0.674364 0.479458 0.067767 Ca\n0.121296 0.816221 0.486725 Ca\n0.357541 0.177556 0.781349 Co\n0.120880 0.112512 0.140470 F\n0.710527 0.757085 0.272260 F\n0.347414 0.388762 0.425742 F\n0.568437 0.822496 0.723157 F\n0.868096 0.176502 0.727464 F\n0.195398 0.532858 0.872186 F\n",
"nsites": 9,
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"elements": [
"Ca",
"Co",
"F"
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"chemical_system": "Ca-Co-F",
"density": 3.70577216392243,
"density_atomic": 0.07936243109307123,
"volume": 113.40378408324426,
"volume_molar": 7.588150560732717,
"formula_full": "Ca2 Co1 F6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 1
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{
"id": "oqmd-824915",
"created_at": "2022-09-04T15:22:46.892356Z",
"updated_at": "2022-09-04T15:22:46.892387Z",
"structure_string": "Fe2 Se1 O6\n1.0\n3.842157 -0.082163 0.371600\n-1.850047 4.564190 -0.315328\n0.521181 -2.800925 6.382862\nFe O Se\n2 6 1\ndirect\n0.420664 0.056109 0.204072 Fe\n0.717565 0.768035 0.383945 Fe\n0.642320 0.345682 0.067947 O\n0.891473 0.018981 0.217445 O\n0.237762 0.784615 0.346995 O\n0.517210 0.427814 0.457202 O\n0.770030 0.150929 0.658426 O\n0.276520 0.687647 0.918734 O\n0.026610 0.287768 0.880452 Se\n",
"nsites": 9,
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"elements": [
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"Se"
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"chemical_system": "Fe-O-Se",
"density": 4.381995507647188,
"density_atomic": 0.08285502413172692,
"volume": 108.62346724673407,
"volume_molar": 7.268286773323135,
"formula_full": "Fe2 Se1 O6",
"formula_reduced": "Fe2SeO6",
"formula_anonymous": "AB2C6",
"formation_energy": -1.12290390134456,
"spacegroup": 1
},
{
"id": "oqmd-827440",
"created_at": "2022-09-04T15:22:46.934328Z",
"updated_at": "2022-09-04T15:22:46.934359Z",
"structure_string": "Rb6 Si3 S1\n1.0\n4.657949 -0.001422 0.005798\n1.596005 8.526950 0.008162\n1.257014 1.312927 12.587785\nRb S Si\n6 1 3\ndirect\n0.376538 0.965900 0.180281 Rb\n0.985197 0.459305 0.323474 Rb\n0.405289 0.730779 0.565599 Rb\n0.433186 0.196813 0.672957 Rb\n0.965640 0.844807 0.891934 Rb\n0.778477 0.319877 0.968007 Rb\n0.372972 0.083186 0.926243 S\n0.871411 0.902374 0.387639 Si\n0.557598 0.144558 0.389680 Si\n0.026390 0.088003 0.479146 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"S",
"Si"
],
"chemical_system": "Rb-S-Si",
"density": 2.0898376382429142,
"density_atomic": 0.020004340016804203,
"volume": 499.8915231194692,
"volume_molar": 30.104171169562377,
"formula_full": "Rb6 Si3 S1",
"formula_reduced": "Rb6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.210278552901335,
"spacegroup": 1
},
{
"id": "oqmd-825137",
"created_at": "2022-09-04T15:22:46.909267Z",
"updated_at": "2022-09-04T15:22:46.909291Z",
"structure_string": "K6 Si3 S1\n1.0\n4.449005 0.000348 0.006577\n-1.524883 7.347049 -0.004513\n-0.859509 -3.694532 11.039416\nK S Si\n6 1 3\ndirect\n0.826223 0.264725 0.099042 K\n0.265594 0.984406 0.250542 K\n0.485669 0.620962 0.406849 K\n0.053866 0.679077 0.685085 K\n0.718179 0.131981 0.773774 K\n0.597564 0.700880 0.953889 K\n0.201357 0.991103 0.951547 S\n0.882440 0.246225 0.459933 Si\n0.073166 0.016174 0.526977 Si\n0.416506 0.316701 0.575383 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"S",
"Si"
],
"chemical_system": "K-S-Si",
"density": 1.6147755581755043,
"density_atomic": 0.027711862543329326,
"volume": 360.8562933784887,
"volume_molar": 21.73127392857115,
"formula_full": "K6 Si3 S1",
"formula_reduced": "K6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.246310408901335,
"spacegroup": 1
},
{
"id": "oqmd-827439",
"created_at": "2022-09-04T15:22:46.924591Z",
"updated_at": "2022-09-04T15:22:46.924613Z",
"structure_string": "Rb6 Si3 S1\n1.0\n4.508567 -0.000438 0.005915\n1.424953 7.255779 0.010328\n-1.781988 -3.287900 14.353079\nRb S Si\n6 1 3\ndirect\n0.116858 0.588309 0.195599 Rb\n0.244913 0.146898 0.354532 Rb\n0.848265 0.459316 0.586919 Rb\n0.360337 0.918924 0.683212 Rb\n0.569820 0.465239 0.850037 Rb\n0.438873 0.971191 0.961639 Rb\n0.957686 0.748804 0.809153 S\n0.663691 0.695116 0.380463 Si\n0.200542 0.659468 0.452650 Si\n0.856564 0.941997 0.485125 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"S",
"Si"
],
"chemical_system": "Rb-S-Si",
"density": 2.2239535101004813,
"density_atomic": 0.021288123719994,
"volume": 469.74548492537684,
"volume_molar": 28.288734315950776,
"formula_full": "Rb6 Si3 S1",
"formula_reduced": "Rb6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.207694590901335,
"spacegroup": 1
},
{
"id": "oqmd-827484",
"created_at": "2022-09-04T15:22:47.006359Z",
"updated_at": "2022-09-04T15:22:47.006378Z",
"structure_string": "Ca5 C4 Se1\n1.0\n3.780803 0.000491 0.001306\n-1.823039 6.795622 -0.000484\n-0.967479 -2.374191 8.540430\nC Ca Se\n4 5 1\ndirect\n0.802552 0.189600 0.032388 C\n0.795397 0.186487 0.186998 C\n0.739454 0.259214 0.334771 C\n0.740439 0.276352 0.491913 C\n0.455149 0.441864 0.137143 Ca\n0.091087 0.013697 0.400329 Ca\n0.367380 0.544943 0.538149 Ca\n0.788404 0.256522 0.770386 Ca\n0.162757 0.918515 0.974690 Ca\n0.474615 0.590046 0.865475 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"C",
"Ca",
"Se"
],
"chemical_system": "C-Ca-Se",
"density": 2.4773679162370232,
"density_atomic": 0.045569292638820855,
"volume": 219.44602211097123,
"volume_molar": 13.215348343743413,
"formula_full": "Ca5 C4 Se1",
"formula_reduced": "Ca5C4Se",
"formula_anonymous": "AB4C5",
"formation_energy": -0.343088422,
"spacegroup": 1
},
{
"id": "oqmd-827549",
"created_at": "2022-09-04T15:22:46.964113Z",
"updated_at": "2022-09-04T15:22:46.964140Z",
"structure_string": "Al1 Hg5 O4\n1.0\n3.205460 -0.001306 -0.003996\n1.434294 5.723065 0.004771\n-0.091111 0.846596 9.563894\nAl Hg O\n1 5 4\ndirect\n0.776775 0.743377 0.201005 Al\n0.025925 0.231386 0.008322 Hg\n0.568517 0.212723 0.374424 Hg\n0.278711 0.782845 0.551374 Hg\n0.099308 0.240303 0.728586 Hg\n0.255748 0.763471 0.859320 Hg\n0.822125 0.631951 0.033720 O\n0.628065 0.063650 0.180108 O\n0.314967 0.663210 0.279458 O\n0.523491 0.361764 0.564515 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Hg",
"O"
],
"chemical_system": "Al-Hg-O",
"density": 10.353551881216479,
"density_atomic": 0.0569968790629264,
"volume": 175.4482028561542,
"volume_molar": 10.565737736887947,
"formula_full": "Al1 Hg5 O4",
"formula_reduced": "AlHg5O4",
"formula_anonymous": "AB4C5",
"formation_energy": -0.921556099834636,
"spacegroup": 1
},
{
"id": "oqmd-827559",
"created_at": "2022-09-04T15:22:46.961658Z",
"updated_at": "2022-09-04T15:22:46.961690Z",
"structure_string": "Na6 Si3 S1\n1.0\n5.382368 -0.000156 0.000987\n-0.584123 6.756820 0.001715\n-1.269044 -2.491076 7.263564\nNa S Si\n6 1 3\ndirect\n0.695707 0.404457 0.046681 Na\n0.889360 0.958201 0.061453 Na\n0.491921 0.165259 0.425943 Na\n0.778617 0.769995 0.450341 Na\n0.344250 0.727995 0.717067 Na\n0.140712 0.272268 0.778339 Na\n0.664978 0.066285 0.748766 S\n0.353267 0.727669 0.098809 Si\n0.221411 0.538111 0.260712 Si\n0.020485 0.369762 0.411892 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"S",
"Si"
],
"chemical_system": "Na-S-Si",
"density": 1.5981180031965663,
"density_atomic": 0.037851361563046595,
"volume": 264.19128895386336,
"volume_molar": 15.909971296459984,
"formula_full": "Na6 Si3 S1",
"formula_reduced": "Na6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.329804122412325,
"spacegroup": 1
},
{
"id": "oqmd-827485",
"created_at": "2022-09-04T15:22:47.000381Z",
"updated_at": "2022-09-04T15:22:47.000410Z",
"structure_string": "Ca5 C4 Se1\n1.0\n3.945572 -0.000896 -0.000657\n-1.680991 6.762812 0.000325\n-1.774508 -1.858562 8.877949\nC Ca Se\n4 5 1\ndirect\n0.278359 0.971583 0.452111 C\n0.334210 0.931960 0.584107 C\n0.566401 0.467862 0.697040 C\n0.854867 0.610144 0.754199 C\n0.823078 0.462340 0.002336 Ca\n0.246262 0.071671 0.208139 Ca\n0.650908 0.678985 0.464899 Ca\n0.955733 0.229500 0.598716 Ca\n0.463207 0.848342 0.833431 Ca\n0.932815 0.385632 0.309671 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ca",
"Se"
],
"chemical_system": "C-Ca-Se",
"density": 2.295126628594953,
"density_atomic": 0.04221710319896922,
"volume": 236.8708234875803,
"volume_molar": 14.26469440979323,
"formula_full": "Ca5 C4 Se1",
"formula_reduced": "Ca5C4Se",
"formula_anonymous": "AB4C5",
"formation_energy": -0.366783468,
"spacegroup": 1
},
{
"id": "oqmd-827444",
"created_at": "2022-09-04T15:22:47.005036Z",
"updated_at": "2022-09-04T15:22:47.005064Z",
"structure_string": "Ba5 C4 Se1\n1.0\n4.456277 -0.001296 0.000713\n-1.515587 7.997495 -0.000008\n-0.268796 -0.974600 9.436811\nBa C Se\n5 4 1\ndirect\n0.381903 0.769018 0.084383 Ba\n0.083978 0.406134 0.313874 Ba\n0.482762 0.003903 0.517112 Ba\n0.761622 0.617572 0.729821 Ba\n0.108921 0.182067 0.920828 Ba\n0.791124 0.487772 0.016726 C\n0.590388 0.449648 0.107492 C\n0.315520 0.847524 0.792490 C\n0.557596 0.958647 0.831404 C\n0.984104 0.010700 0.252463 Se\n",
"nsites": 10,
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"elements": [
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"C",
"Se"
],
"chemical_system": "Ba-C-Se",
"density": 4.01744040528308,
"density_atomic": 0.02973508805009667,
"volume": 336.3030229859195,
"volume_molar": 20.252641424347228,
"formula_full": "Ba5 C4 Se1",
"formula_reduced": "Ba5C4Se",
"formula_anonymous": "AB4C5",
"formation_energy": -0.261120965000001,
"spacegroup": 1
},
{
"id": "oqmd-824584",
"created_at": "2022-09-04T15:22:47.010369Z",
"updated_at": "2022-09-04T15:22:47.010387Z",
"structure_string": "Li6 Sb4 P2\n1.0\n5.036446 0.026890 -0.011849\n1.093148 6.181386 0.026697\n0.062829 1.648430 7.476048\nLi P Sb\n6 2 4\ndirect\n0.334626 0.883741 0.049926 Li\n0.473659 0.376739 0.235069 Li\n0.625602 0.864813 0.432913 Li\n0.730989 0.368783 0.612311 Li\n0.980673 0.873905 0.741295 Li\n0.223779 0.377769 0.863187 Li\n0.433843 0.049776 0.699397 P\n0.529066 0.693518 0.784379 P\n0.784713 0.130929 0.019000 Sb\n0.880145 0.633184 0.107671 Sb\n0.080162 0.111649 0.374508 Sb\n0.175602 0.614437 0.462831 Sb\n",
"nsites": 12,
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"elements": [
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"P",
"Sb"
],
"chemical_system": "Li-P-Sb",
"density": 4.222218586853845,
"density_atomic": 0.05166004358054508,
"volume": 232.28784120730285,
"volume_molar": 11.657250638224218,
"formula_full": "Li6 Sb4 P2",
"formula_reduced": "Li3Sb2P",
"formula_anonymous": "AB2C3",
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"spacegroup": 1
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{
"id": "oqmd-827445",
"created_at": "2022-09-04T15:22:47.035800Z",
"updated_at": "2022-09-04T15:22:47.035831Z",
"structure_string": "Ba5 C4 Se1\n1.0\n4.362618 0.001340 0.000710\n1.581513 7.847357 -0.000171\n1.519225 1.331771 9.558104\nBa C Se\n5 4 1\ndirect\n0.939027 0.184462 0.058120 Ba\n0.081563 0.607157 0.248748 Ba\n0.732090 0.991913 0.460081 Ba\n0.451745 0.398552 0.682529 Ba\n0.631948 0.786234 0.881117 Ba\n0.552963 0.893801 0.159711 C\n0.327579 0.921257 0.258737 C\n0.171844 0.546875 0.952618 C\n0.398892 0.425841 0.986860 C\n0.069195 0.081634 0.725878 Se\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-C-Se",
"density": 4.129264304445046,
"density_atomic": 0.03056275272019696,
"volume": 327.19565843922305,
"volume_molar": 19.704183111818832,
"formula_full": "Ba5 C4 Se1",
"formula_reduced": "Ba5C4Se",
"formula_anonymous": "AB4C5",
"formation_energy": -0.291860457000001,
"spacegroup": 1
}
]
}