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{
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{
"id": "oqmd-1103553",
"created_at": "2022-09-04T15:35:32.365906Z",
"updated_at": "2022-09-04T15:35:32.365931Z",
"structure_string": "Li6 Nb2 O7\n1.0\n-4.272160 -2.089611 1.976102\n4.271058 -4.084160 0.091337\n2.274392 2.091092 4.227936\nLi Nb O\n6 2 7\ndirect\n0.948439 0.498561 0.009603 Li\n0.500058 0.363236 0.293469 Li\n0.000000 0.261762 0.456531 Li\n0.551562 0.126439 0.740396 Li\n0.511351 0.652852 0.754652 Li\n0.988650 0.972148 0.995348 Li\n0.522798 0.875530 0.246751 Nb\n0.977201 0.749469 0.503248 Nb\n0.723053 0.664108 0.116032 O\n0.735786 0.174732 0.121890 O\n0.244819 0.047724 0.365039 O\n0.255182 0.577276 0.384960 O\n0.764213 0.450268 0.628110 O\n0.776947 0.960893 0.633969 O\n0.250000 0.812501 0.875000 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.101426558178275,
"volume": 147.89025940952135,
"volume_molar": 5.9374397279803475,
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{
"id": "oqmd-1103524",
"created_at": "2022-09-04T15:35:32.393021Z",
"updated_at": "2022-09-04T15:35:32.393047Z",
"structure_string": "Li6 Be2 O7\n1.0\n-3.816790 -2.079960 1.696589\n3.760558 -4.012959 0.130565\n2.256029 2.218934 4.223557\nBe Li O\n2 6 7\ndirect\n0.519684 0.927527 0.147030 Be\n0.980313 0.697473 0.602972 Be\n0.915055 0.496035 0.010277 Li\n0.977492 0.948266 0.064606 Li\n0.537029 0.396864 0.265140 Li\n0.962970 0.228135 0.484861 Li\n0.522509 0.676734 0.685394 Li\n0.584945 0.128966 0.739723 Li\n0.595553 0.677666 0.069084 O\n0.744058 0.179712 0.128751 O\n0.343820 0.943556 0.373150 O\n0.156181 0.681444 0.376851 O\n0.755942 0.445287 0.621248 O\n0.904449 0.947333 0.680915 O\n0.250000 0.812499 0.874999 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Be",
"Li",
"O"
],
"chemical_system": "Be-Li-O",
"density": 2.231612795256515,
"density_atomic": 0.1174292539631985,
"volume": 127.73648382966729,
"volume_molar": 5.1283139053981355,
"formula_full": "Li6 Be2 O7",
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"formula_anonymous": "A2B6C7",
"formation_energy": -1.91818070274342,
"spacegroup": 2
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{
"id": "oqmd-1103550",
"created_at": "2022-09-04T15:35:32.394492Z",
"updated_at": "2022-09-04T15:35:32.394522Z",
"structure_string": "Li6 Mn2 O7\n1.0\n-4.050104 -2.039811 1.955307\n4.047954 -4.010524 0.064936\n2.098348 2.015606 4.034281\nLi Mn O\n6 2 7\ndirect\n0.976323 0.981795 0.005423 Li\n0.959440 0.504601 0.013990 Li\n0.514285 0.371603 0.294058 Li\n0.985715 0.253397 0.455942 Li\n0.540560 0.120399 0.736010 Li\n0.523676 0.643205 0.744575 Li\n0.496185 0.881571 0.238804 Mn\n0.003815 0.743428 0.511195 Mn\n0.716090 0.169971 0.113563 O\n0.735406 0.690848 0.156604 O\n0.253519 0.043973 0.371424 O\n0.246482 0.581027 0.378576 O\n0.764593 0.934151 0.593396 O\n0.783910 0.455030 0.636437 O\n0.250000 0.812500 0.874999 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Li-Mn-O",
"density": 3.3275978404103905,
"density_atomic": 0.1140677541544629,
"volume": 131.50079188626793,
"volume_molar": 5.27944185860381,
"formula_full": "Li6 Mn2 O7",
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"formula_anonymous": "A2B6C7",
"formation_energy": -2.055820811705,
"spacegroup": 2
},
{
"id": "oqmd-1103560",
"created_at": "2022-09-04T15:35:32.404707Z",
"updated_at": "2022-09-04T15:35:32.404727Z",
"structure_string": "Li6 Pd2 O7\n1.0\n-4.176827 -2.096018 2.066053\n4.139707 -4.098693 0.019279\n2.109428 2.069846 4.148785\nLi O Pd\n6 7 2\ndirect\n0.964735 0.505412 0.005133 Li\n0.979587 0.983119 0.011553 Li\n0.526362 0.370028 0.294092 Li\n0.973636 0.254971 0.455908 Li\n0.520414 0.641881 0.738446 Li\n0.535265 0.119588 0.744866 Li\n0.730053 0.179376 0.110134 O\n0.739254 0.685483 0.145825 O\n0.252935 0.056693 0.369306 O\n0.247064 0.568306 0.380696 O\n0.760746 0.939518 0.604176 O\n0.769946 0.445625 0.639864 O\n0.250000 0.812500 0.874999 O\n0.497779 0.878733 0.245033 Pd\n0.002220 0.746267 0.504966 Pd\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"O",
"Pd"
],
"chemical_system": "Li-O-Pd",
"density": 4.265451598494326,
"density_atomic": 0.10513680327362815,
"volume": 142.67125814127263,
"volume_molar": 5.727909326220265,
"formula_full": "Li6 Pd2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
"id": "oqmd-1103588",
"created_at": "2022-09-04T15:35:32.413864Z",
"updated_at": "2022-09-04T15:35:32.413874Z",
"structure_string": "Li6 Zn2 O7\n1.0\n-4.095002 -2.065007 2.015305\n4.056577 -4.004888 0.047313\n2.110440 2.036439 4.127658\nLi O Zn\n6 7 2\ndirect\n0.976965 0.979870 0.005717 Li\n0.975514 0.515159 0.012883 Li\n0.518450 0.376229 0.294764 Li\n0.981552 0.248771 0.455237 Li\n0.524487 0.109840 0.737118 Li\n0.523035 0.645131 0.744284 Li\n0.720187 0.186402 0.103416 O\n0.721091 0.680059 0.138908 O\n0.253986 0.055412 0.372514 O\n0.246015 0.569588 0.377487 O\n0.778906 0.944940 0.611090 O\n0.779814 0.438599 0.646586 O\n0.249999 0.812501 0.875001 O\n0.495956 0.879857 0.241349 Zn\n0.004046 0.745144 0.508649 Zn\n",
"nsites": 15,
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"elements": [
"Li",
"O",
"Zn"
],
"chemical_system": "Li-O-Zn",
"density": 3.469619502875198,
"density_atomic": 0.11018008715384235,
"volume": 136.14075272109548,
"volume_molar": 5.465725173725267,
"formula_full": "Li6 Zn2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
"id": "oqmd-1103549",
"created_at": "2022-09-04T15:35:32.426723Z",
"updated_at": "2022-09-04T15:35:32.426760Z",
"structure_string": "Li6 Mg2 O7\n1.0\n-4.180588 -2.135160 2.070023\n4.045926 -3.991704 0.008469\n2.095556 2.059652 4.076094\nLi Mg O\n6 2 7\ndirect\n0.977828 0.979418 0.001548 Li\n0.968560 0.506631 0.016125 Li\n0.507551 0.375886 0.290650 Li\n0.992449 0.249113 0.459351 Li\n0.531439 0.118368 0.733876 Li\n0.522170 0.645582 0.748451 Li\n0.492525 0.874920 0.241862 Mg\n0.007476 0.750080 0.508139 Mg\n0.739448 0.186445 0.110689 O\n0.735007 0.679639 0.134948 O\n0.248908 0.062803 0.367333 O\n0.251092 0.562198 0.382666 O\n0.764994 0.945363 0.615052 O\n0.760554 0.438555 0.639311 O\n0.250000 0.812499 0.875000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O",
"density": 2.4366224146783657,
"density_atomic": 0.10882733675474175,
"volume": 137.83301555752195,
"volume_molar": 5.533665473751114,
"formula_full": "Li6 Mg2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
"id": "oqmd-1103530",
"created_at": "2022-09-04T15:35:32.450023Z",
"updated_at": "2022-09-04T15:35:32.450042Z",
"structure_string": "Li6 Cr2 O7\n1.0\n-4.113631 -2.043411 1.968412\n4.093077 -3.995320 0.050345\n2.112115 2.015061 4.023425\nCr Li O\n2 6 7\ndirect\n0.498006 0.882283 0.240512 Cr\n0.001994 0.742716 0.509489 Cr\n0.976219 0.981399 0.003730 Li\n0.958178 0.504811 0.015444 Li\n0.510437 0.373767 0.293688 Li\n0.989564 0.251234 0.456311 Li\n0.541822 0.120188 0.734556 Li\n0.523782 0.643602 0.746269 Li\n0.715429 0.170549 0.115249 O\n0.742182 0.691375 0.155319 O\n0.252325 0.580120 0.373571 O\n0.247675 0.044881 0.376429 O\n0.757819 0.933626 0.594682 O\n0.784572 0.454451 0.634750 O\n0.250000 0.812500 0.875001 O\n",
"nsites": 15,
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"elements": [
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"Li",
"O"
],
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"density": 3.2209115273179783,
"density_atomic": 0.11293219800017794,
"volume": 132.8230590179106,
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"formula_full": "Li6 Cr2 O7",
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"formula_anonymous": "A2B6C7",
"formation_energy": -2.15778852731132,
"spacegroup": 2
},
{
"id": "oqmd-1103581",
"created_at": "2022-09-04T15:35:32.666999Z",
"updated_at": "2022-09-04T15:35:32.667036Z",
"structure_string": "Li6 Tl2 O7\n1.0\n-4.488257 -2.225013 2.216130\n4.327775 -4.171176 -0.045288\n2.217441 2.185034 4.341141\nLi O Tl\n6 7 2\ndirect\n0.970893 0.981599 0.005026 Li\n0.521600 0.375967 0.298047 Li\n0.978401 0.249034 0.451951 Li\n0.529108 0.643399 0.744974 Li\n0.545632 0.124018 0.752794 Li\n0.954367 0.500983 0.997205 Li\n0.736831 0.196303 0.110719 O\n0.738942 0.671093 0.117524 O\n0.263669 0.547143 0.374469 O\n0.236331 0.077856 0.375532 O\n0.761058 0.953908 0.632476 O\n0.763167 0.428696 0.639283 O\n0.250000 0.812500 0.874999 O\n0.499018 0.882030 0.245736 Tl\n0.000980 0.742971 0.504265 Tl\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"O",
"Tl"
],
"chemical_system": "Li-O-Tl",
"density": 5.68385340424816,
"density_atomic": 0.09129210713624583,
"volume": 164.30774215358787,
"volume_molar": 6.596562341377944,
"formula_full": "Li6 Tl2 O7",
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"formula_anonymous": "A2B6C7",
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},
{
"id": "oqmd-1103567",
"created_at": "2022-09-04T15:35:32.763275Z",
"updated_at": "2022-09-04T15:35:32.763293Z",
"structure_string": "Li6 Rh2 O7\n1.0\n-4.165356 -2.095027 2.027713\n4.142693 -4.109319 0.034574\n2.114980 2.064607 4.090770\nLi O Rh\n6 7 2\ndirect\n0.971507 0.985862 0.010679 Li\n0.953844 0.496442 0.014148 Li\n0.518740 0.372490 0.295826 Li\n0.981261 0.252511 0.454173 Li\n0.546156 0.128557 0.735851 Li\n0.528494 0.639139 0.739320 Li\n0.724226 0.180480 0.110917 O\n0.742524 0.688945 0.147118 O\n0.249685 0.057726 0.371374 O\n0.250314 0.567274 0.378626 O\n0.757476 0.936056 0.602882 O\n0.775775 0.444520 0.639083 O\n0.250000 0.812501 0.874999 O\n0.492928 0.879125 0.238933 Rh\n0.007071 0.745876 0.511069 Rh\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-O-Rh",
"density": 4.24421212933789,
"density_atomic": 0.10665896690888828,
"volume": 140.63515178066098,
"volume_molar": 5.646164532180701,
"formula_full": "Li6 Rh2 O7",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 2
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{
"id": "oqmd-1103566",
"created_at": "2022-09-04T15:35:32.759971Z",
"updated_at": "2022-09-04T15:35:32.759994Z",
"structure_string": "Li6 Re2 O7\n1.0\n-3.876094 -1.924883 1.847106\n4.171277 -4.264251 0.190844\n2.125030 1.980676 4.122579\nLi O Re\n6 7 2\ndirect\n0.956095 0.482393 0.006653 Li\n0.518501 0.370212 0.290129 Li\n0.981502 0.254789 0.459869 Li\n0.543904 0.142607 0.743344 Li\n0.529088 0.638374 0.753181 Li\n0.970912 0.986626 0.996818 Li\n0.720887 0.167858 0.117431 O\n0.733006 0.674398 0.119623 O\n0.249033 0.077026 0.359770 O\n0.250969 0.547975 0.390231 O\n0.766991 0.950601 0.630377 O\n0.779112 0.457142 0.632571 O\n0.250001 0.812501 0.875001 O\n0.491048 0.867381 0.262755 Re\n0.008950 0.757618 0.487244 Re\n",
"nsites": 15,
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"elements": [
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"O",
"Re"
],
"chemical_system": "Li-O-Re",
"density": 6.522588250477512,
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"volume": 133.9247816305997,
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"formula_full": "Li6 Re2 O7",
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"spacegroup": 2
},
{
"id": "oqmd-1103545",
"created_at": "2022-09-04T15:35:32.750592Z",
"updated_at": "2022-09-04T15:35:32.750622Z",
"structure_string": "K2 Li6 O7\n1.0\n-4.784294 -2.354002 2.393418\n4.121869 -3.829024 -0.332124\n2.299540 2.545837 4.664527\nK Li O\n2 6 7\ndirect\n0.493140 0.860630 0.291784 K\n0.006859 0.764369 0.458216 K\n0.542602 0.353795 0.330287 Li\n0.957396 0.271204 0.419713 Li\n0.401605 0.566103 0.797628 Li\n0.559753 0.093355 0.845510 Li\n0.940246 0.531643 0.904490 Li\n0.098394 0.058896 0.952371 Li\n0.654538 0.542504 0.067476 O\n0.762881 0.335911 0.123022 O\n0.202440 0.186349 0.294771 O\n0.297560 0.438650 0.455229 O\n0.737119 0.289088 0.626979 O\n0.845462 0.082498 0.682525 O\n0.250000 0.812499 0.875001 O\n",
"nsites": 15,
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"elements": [
"K",
"Li",
"O"
],
"chemical_system": "K-Li-O",
"density": 2.204252298482313,
"density_atomic": 0.08588515286898986,
"volume": 174.65184026488447,
"volume_molar": 7.011853107121134,
"formula_full": "K2 Li6 O7",
"formula_reduced": "K2Li6O7",
"formula_anonymous": "A2B6C7",
"formation_energy": -1.48593810807675,
"spacegroup": 2
},
{
"id": "oqmd-1041125",
"created_at": "2022-09-04T15:35:32.760923Z",
"updated_at": "2022-09-04T15:35:32.760951Z",
"structure_string": "K4 Sn2 S6\n1.0\n6.830188 0.059765 -0.139898\n3.042213 6.972701 -0.108959\n2.960734 1.325138 7.790412\nK S Sn\n4 6 2\ndirect\n0.163005 0.461034 0.191261 K\n0.413218 0.793146 0.374922 K\n0.586781 0.206855 0.625078 K\n0.836995 0.538967 0.808740 K\n0.244123 0.026536 0.019160 S\n0.672368 0.399173 0.221895 S\n0.868565 0.817875 0.434256 S\n0.131436 0.182126 0.565743 S\n0.327634 0.600827 0.778104 S\n0.755879 0.973463 0.980840 S\n0.860778 0.067072 0.194864 Sn\n0.139222 0.932929 0.805136 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"S",
"Sn"
],
"chemical_system": "K-S-Sn",
"density": 2.610444016476853,
"density_atomic": 0.0321809119815573,
"volume": 372.8918561064128,
"volume_molar": 18.713393714420693,
"formula_full": "K4 Sn2 S6",
"formula_reduced": "K2SnS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 2
}
]
}