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{
"id": "oqmd-1103536",
"created_at": "2022-09-04T15:35:32.029083Z",
"updated_at": "2022-09-04T15:35:32.029100Z",
"structure_string": "Li6 Fe2 O7\n1.0\n-4.089311 -2.032944 1.996665\n4.064344 -3.979593 0.035587\n2.100755 2.023767 4.097487\nFe Li O\n2 6 7\ndirect\n0.496110 0.879556 0.232478 Fe\n0.003891 0.745444 0.517523 Fe\n0.974593 0.978280 0.005865 Li\n0.960186 0.509906 0.013835 Li\n0.515053 0.375251 0.295034 Li\n0.984947 0.249748 0.454966 Li\n0.539814 0.115093 0.736165 Li\n0.525408 0.646722 0.744135 Li\n0.712610 0.170498 0.114455 O\n0.726104 0.685934 0.147115 O\n0.248889 0.581856 0.372281 O\n0.251110 0.043144 0.377720 O\n0.773896 0.939066 0.602884 O\n0.787389 0.454500 0.635544 O\n0.250000 0.812500 0.874999 O\n",
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{
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"created_at": "2022-09-04T15:35:32.063801Z",
"updated_at": "2022-09-04T15:35:32.063825Z",
"structure_string": "Li6 Hg2 O7\n1.0\n-4.516341 -2.155131 2.185237\n4.389592 -4.100353 -0.045434\n2.232596 2.134357 4.299616\nHg Li O\n2 6 7\ndirect\n0.502042 0.878113 0.246828 Hg\n0.997985 0.746844 0.503159 Hg\n0.972004 0.978778 0.006887 Li\n0.526717 0.372043 0.293855 Li\n0.973150 0.253007 0.456262 Li\n0.527970 0.646237 0.743051 Li\n0.534747 0.119325 0.750800 Li\n0.965265 0.505701 0.999395 Li\n0.730721 0.662167 0.112202 O\n0.727116 0.192529 0.113151 O\n0.269505 0.551282 0.373920 O\n0.230520 0.073412 0.375774 O\n0.772908 0.432590 0.636998 O\n0.769481 0.963046 0.637884 O\n0.249867 0.812429 0.874835 O\n",
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"elements": [
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"chemical_system": "Hg-Li-O",
"density": 5.738188386819453,
"density_atomic": 0.09342507319854576,
"volume": 160.55647040406586,
"volume_molar": 6.445957764680392,
"formula_full": "Li6 Hg2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
"id": "oqmd-1103572",
"created_at": "2022-09-04T15:35:32.128516Z",
"updated_at": "2022-09-04T15:35:32.128543Z",
"structure_string": "Li6 Sm2 O7\n1.0\n-4.687300 -2.153590 2.228407\n4.626696 -4.159127 0.057200\n2.426769 2.116583 4.584757\nLi O Sm\n6 7 2\ndirect\n0.463945 0.392731 0.323402 Li\n0.036055 0.232268 0.426598 Li\n0.613518 0.125010 0.755458 Li\n0.506698 0.646029 0.774715 Li\n0.993302 0.978970 0.975285 Li\n0.886481 0.499990 0.994542 Li\n0.831311 0.191292 0.090175 O\n0.706965 0.655703 0.136629 O\n0.229401 0.067638 0.306342 O\n0.270600 0.557363 0.443657 O\n0.793036 0.969296 0.613371 O\n0.668690 0.433709 0.659825 O\n0.250000 0.812500 0.875000 O\n0.508565 0.896445 0.234022 Sm\n0.991435 0.728556 0.515978 Sm\n",
"nsites": 15,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-O-Sm",
"density": 4.199859089424942,
"density_atomic": 0.08349780709147266,
"volume": 179.64543647915633,
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"formula_full": "Li6 Sm2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
"id": "oqmd-1103571",
"created_at": "2022-09-04T15:35:32.175854Z",
"updated_at": "2022-09-04T15:35:32.175890Z",
"structure_string": "Li6 Si2 O7\n1.0\n-3.894663 -1.942615 1.849449\n3.963551 -3.915529 0.107346\n2.069614 1.937277 3.929638\nLi O Si\n6 7 2\ndirect\n0.941411 0.498041 0.021438 Li\n0.507389 0.372305 0.292919 Li\n0.992612 0.252696 0.457075 Li\n0.558587 0.126959 0.728554 Li\n0.526796 0.640736 0.751468 Li\n0.973202 0.984262 0.998526 Li\n0.700845 0.161490 0.117949 O\n0.722016 0.698270 0.161499 O\n0.255244 0.024562 0.373180 O\n0.244757 0.600438 0.376808 O\n0.777986 0.926730 0.588493 O\n0.799156 0.463511 0.632042 O\n0.250002 0.812501 0.874996 O\n0.492692 0.879808 0.228446 Si\n0.007309 0.745193 0.521544 Si\n",
"nsites": 15,
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"elements": [
"Li",
"O",
"Si"
],
"chemical_system": "Li-O-Si",
"density": 2.9094357865850995,
"density_atomic": 0.12526188949185904,
"volume": 119.7491117278322,
"volume_molar": 4.807640044733149,
"formula_full": "Li6 Si2 O7",
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{
"id": "oqmd-1103568",
"created_at": "2022-09-04T15:35:32.179908Z",
"updated_at": "2022-09-04T15:35:32.179926Z",
"structure_string": "Li6 Ru2 O7\n1.0\n-4.053029 -1.990832 2.058899\n4.157826 -4.151908 0.040444\n2.028927 1.984576 4.113742\nLi O Ru\n6 7 2\ndirect\n0.949567 0.493908 0.009478 Li\n0.528222 0.378700 0.296642 Li\n0.971778 0.246301 0.453357 Li\n0.550433 0.131091 0.740524 Li\n0.534964 0.638899 0.751144 Li\n0.965037 0.986102 0.998857 Li\n0.715924 0.170250 0.114864 O\n0.741188 0.696765 0.146436 O\n0.251269 0.547352 0.373243 O\n0.248731 0.077646 0.376756 O\n0.758813 0.928236 0.603565 O\n0.784077 0.454750 0.635136 O\n0.250000 0.812500 0.875000 O\n0.469128 0.873130 0.251107 Ru\n0.030871 0.751868 0.498891 Ru\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-O-Ru",
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"density_atomic": 0.10887563331731111,
"volume": 137.7718736779556,
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"formula_full": "Li6 Ru2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T15:35:32.182586Z",
"updated_at": "2022-09-04T15:35:32.182620Z",
"structure_string": "Li6 Ta2 O7\n1.0\n-4.256645 -2.089790 1.946058\n4.264754 -4.089671 0.104704\n2.287920 2.096436 4.216402\nLi O Ta\n6 7 2\ndirect\n0.944682 0.495637 0.010245 Li\n0.500725 0.362086 0.292450 Li\n0.999275 0.262915 0.457549 Li\n0.555319 0.129362 0.739754 Li\n0.513092 0.651094 0.754049 Li\n0.986908 0.973906 0.995952 Li\n0.721632 0.664422 0.115737 O\n0.732983 0.173673 0.122367 O\n0.246596 0.044768 0.367262 O\n0.253404 0.580232 0.382738 O\n0.767017 0.451329 0.627633 O\n0.778368 0.960580 0.634262 O\n0.250000 0.812499 0.875000 O\n0.521558 0.874771 0.246572 Ta\n0.978441 0.750228 0.503428 Ta\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-O-Ta",
"density": 5.8227871646153115,
"density_atomic": 0.1020264476936054,
"volume": 147.02070236774634,
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"formula_full": "Li6 Ta2 O7",
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{
"id": "oqmd-1103532",
"created_at": "2022-09-04T15:35:32.203102Z",
"updated_at": "2022-09-04T15:35:32.203127Z",
"structure_string": "Li6 Cu2 O7\n1.0\n-4.008912 -1.979147 2.017996\n3.994374 -3.925007 0.004242\n2.044101 2.004984 4.137761\nCu Li O\n2 6 7\ndirect\n0.490867 0.874563 0.237646 Cu\n0.009133 0.750437 0.512356 Cu\n0.976794 0.976657 0.007509 Li\n0.966898 0.515419 0.008441 Li\n0.523317 0.376027 0.296217 Li\n0.976684 0.248974 0.453782 Li\n0.533101 0.109583 0.741558 Li\n0.523208 0.648346 0.742493 Li\n0.716931 0.170016 0.112204 O\n0.706770 0.685440 0.134958 O\n0.258361 0.042405 0.374265 O\n0.241639 0.582594 0.375735 O\n0.793231 0.939559 0.615045 O\n0.783069 0.454985 0.637799 O\n0.249999 0.812499 0.874999 O\n",
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"formula_full": "Li6 Cu2 O7",
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{
"id": "oqmd-1103577",
"created_at": "2022-09-04T15:35:32.239258Z",
"updated_at": "2022-09-04T15:35:32.239288Z",
"structure_string": "Li6 Tc2 O7\n1.0\n-4.121296 -2.088817 1.901552\n4.149612 -4.116474 0.116924\n2.217479 2.085427 4.116717\nLi O Tc\n6 7 2\ndirect\n0.980636 0.980247 0.003481 Li\n0.960495 0.495288 0.009937 Li\n0.506347 0.362069 0.289338 Li\n0.993654 0.262931 0.460664 Li\n0.539506 0.129713 0.740064 Li\n0.519365 0.644754 0.746518 Li\n0.733489 0.174602 0.117884 O\n0.727508 0.667248 0.121686 O\n0.252520 0.049588 0.361487 O\n0.247479 0.575412 0.388513 O\n0.772490 0.957752 0.628313 O\n0.766510 0.450399 0.632117 O\n0.250000 0.812500 0.875001 O\n0.520324 0.875610 0.251506 Tc\n0.979677 0.749391 0.498495 Tc\n",
"nsites": 15,
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"elements": [
"Li",
"O",
"Tc"
],
"chemical_system": "Li-O-Tc",
"density": 4.153022453416162,
"density_atomic": 0.10729589169210728,
"volume": 139.80032006298526,
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"formula_full": "Li6 Tc2 O7",
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{
"id": "oqmd-1103523",
"created_at": "2022-09-04T15:35:32.355764Z",
"updated_at": "2022-09-04T15:35:32.355789Z",
"structure_string": "Ba2 Li6 O7\n1.0\n-5.742328 -2.054050 2.922072\n4.953380 -3.721056 -0.783082\n2.069520 2.281421 4.451530\nBa Li O\n2 6 7\ndirect\n0.453811 0.767471 0.243187 Ba\n0.046188 0.857528 0.506812 Ba\n0.926758 0.054566 0.014259 Li\n0.597437 0.355752 0.247117 Li\n0.902563 0.269249 0.502884 Li\n0.573241 0.570433 0.735743 Li\n0.588408 0.091246 0.809167 Li\n0.911591 0.533753 0.940833 Li\n0.749501 0.682924 0.085736 O\n0.799233 0.245053 0.141329 O\n0.256988 0.260841 0.255915 O\n0.243014 0.364160 0.494087 O\n0.700767 0.379947 0.608671 O\n0.750498 0.942074 0.664262 O\n0.249999 0.812499 0.875000 O\n",
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"elements": [
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"density": 3.762893231096276,
"density_atomic": 0.07936339573144552,
"volume": 189.0040094901921,
"volume_molar": 7.588058329028751,
"formula_full": "Ba2 Li6 O7",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T15:35:32.325356Z",
"updated_at": "2022-09-04T15:35:32.325380Z",
"structure_string": "Li6 Ir2 O7\n1.0\n-4.152487 -2.054099 2.082986\n4.172321 -4.140242 0.007115\n2.062744 2.039767 4.124229\nIr Li O\n2 6 7\ndirect\n0.487566 0.876832 0.245403 Ir\n0.012433 0.748166 0.504596 Ir\n0.972218 0.985651 0.005989 Li\n0.951689 0.496106 0.010880 Li\n0.520005 0.371910 0.298235 Li\n0.979995 0.253091 0.451764 Li\n0.548311 0.128892 0.739120 Li\n0.527781 0.639348 0.744013 Li\n0.721772 0.176215 0.112168 O\n0.739670 0.690635 0.146562 O\n0.245694 0.068280 0.368546 O\n0.254305 0.556718 0.381454 O\n0.760330 0.934365 0.603438 O\n0.778230 0.448785 0.637832 O\n0.250001 0.812501 0.875000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.301194564861567,
"density_atomic": 0.10578439126659347,
"volume": 141.79785713562993,
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"formula_full": "Li6 Ir2 O7",
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"spacegroup": 2
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{
"id": "oqmd-1103540",
"created_at": "2022-09-04T15:35:32.586723Z",
"updated_at": "2022-09-04T15:35:32.586748Z",
"structure_string": "Li6 Hf2 O7\n1.0\n-4.313184 -2.189813 2.103426\n4.234043 -4.197411 0.023220\n2.197706 2.156531 4.257759\nHf Li O\n2 6 7\ndirect\n0.496294 0.889232 0.229486 Hf\n0.003706 0.735768 0.520516 Hf\n0.965979 0.982681 0.003517 Li\n0.925167 0.485674 0.013626 Li\n0.503168 0.377391 0.307183 Li\n0.996832 0.247609 0.442816 Li\n0.574833 0.139325 0.736373 Li\n0.534023 0.642319 0.746484 Li\n0.733088 0.178490 0.112491 O\n0.735609 0.687003 0.145600 O\n0.250718 0.052291 0.372057 O\n0.249282 0.572710 0.377944 O\n0.764391 0.937996 0.604400 O\n0.766911 0.446510 0.637509 O\n0.250000 0.812501 0.875000 O\n",
"nsites": 15,
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"elements": [
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"Li",
"O"
],
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"density": 5.460717915809754,
"density_atomic": 0.09660343120199116,
"volume": 155.27398782177858,
"volume_molar": 6.233878740195176,
"formula_full": "Li6 Hf2 O7",
"formula_reduced": "Li6Hf2O7",
"formula_anonymous": "A2B6C7",
"formation_energy": -2.82417194674342,
"spacegroup": 2
},
{
"id": "oqmd-1103551",
"created_at": "2022-09-04T15:35:32.650445Z",
"updated_at": "2022-09-04T15:35:32.650465Z",
"structure_string": "Li6 Mo2 O7\n1.0\n-4.122616 -2.051819 1.827528\n4.193420 -4.075222 0.173877\n2.305039 2.072950 4.151297\nLi Mo O\n6 2 7\ndirect\n0.991971 0.977667 0.002429 Li\n0.962542 0.497444 0.009718 Li\n0.498044 0.359789 0.287361 Li\n0.001962 0.265216 0.462646 Li\n0.537456 0.127558 0.740278 Li\n0.508030 0.647329 0.747570 Li\n0.533221 0.869925 0.253681 Mo\n0.966782 0.755077 0.496320 Mo\n0.720661 0.661174 0.112765 O\n0.731561 0.174310 0.120965 O\n0.251280 0.046999 0.362016 O\n0.248724 0.578002 0.387980 O\n0.768433 0.450682 0.629038 O\n0.779333 0.963828 0.637232 O\n0.250003 0.812501 0.875005 O\n",
"nsites": 15,
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"elements": [
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"Mo",
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],
"chemical_system": "Li-Mo-O",
"density": 4.12239727903289,
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"volume": 139.17931931988696,
"volume_molar": 5.5877163455023116,
"formula_full": "Li6 Mo2 O7",
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"formula_anonymous": "A2B6C7",
"formation_energy": -2.13956656674342,
"spacegroup": 2
}
]
}