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"results": [
{
"id": "jvasp-42818",
"created_at": "2022-09-04T14:35:50.174514Z",
"updated_at": "2022-09-04T14:35:50.174538Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.659761 4.283848 0.108421\n-2.659761 4.283848 -0.108421\n-1.355362 0.000000 9.574452\nLi Mn O F\n8 4 8 4\ndirect\n0.592158 0.592157 0.750000 Li\n0.909791 0.909790 0.750000 Li\n0.226626 0.226625 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.090210 0.090210 0.250000 Li\n0.407843 0.407843 0.250000 Li\n0.773375 0.773375 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.863064 0.313153 0.500026 Mn\n0.686847 0.136937 0.000026 Mn\n0.136937 0.686847 0.499974 Mn\n0.313153 0.863064 -0.000026 Mn\n0.204472 0.935388 0.617913 O\n0.593707 0.894938 0.880839 O\n0.064613 0.795528 0.117913 O\n0.105062 0.406294 0.380839 O\n0.894939 0.593706 0.619161 O\n0.935388 0.204472 0.882087 O\n0.406294 0.105062 0.119161 O\n0.795529 0.064612 0.382087 O\n0.562285 0.276673 0.626270 F\n0.276673 0.562284 0.873730 F\n0.437716 0.723327 0.373730 F\n0.723328 0.437716 0.126270 F\n",
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"volume": 219.44185929134272,
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"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "jvasp-48488",
"created_at": "2022-09-04T14:35:58.103670Z",
"updated_at": "2022-09-04T14:35:58.103690Z",
"structure_string": "Na2 Ni2 P2 O8\n1.0\n2.655590 4.182965 -0.000000\n-2.655590 4.182965 -0.000000\n0.000000 -0.000000 6.702768\nNa Ni P O\n2 2 2 8\ndirect\n0.312594 0.312594 0.750000 Na\n0.687407 0.687407 0.250000 Na\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.337514 0.337514 0.250000 P\n0.662487 0.662487 0.750000 P\n0.209647 0.689332 0.250000 O\n0.310669 0.790354 0.750000 O\n0.232765 0.232765 0.436521 O\n0.767236 0.767236 0.563480 O\n0.232765 0.232765 0.063479 O\n0.767236 0.767236 0.936521 O\n0.790354 0.310669 0.750000 O\n0.689332 0.209647 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Na-Ni-O-P",
"density": 3.939802362922704,
"density_atomic": 0.09401531318031096,
"volume": 148.9119115430648,
"volume_molar": 6.4054892296643215,
"formula_full": "Na2 Ni2 P2 O8",
"formula_reduced": "NaNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.841311557142857,
"spacegroup": 63
},
{
"id": "jvasp-48337",
"created_at": "2022-09-04T14:35:47.636254Z",
"updated_at": "2022-09-04T14:35:47.636284Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n3.770927 -0.000833 0.002661\n-1.884215 4.809833 -0.072340\n-0.007566 -0.254889 10.385426\nLi Mn O F\n2 4 4 6\ndirect\n0.135885 0.274362 0.043149 Li\n0.863365 0.729265 0.956234 Li\n0.139321 0.281247 0.452116 Mn\n0.178888 0.360317 0.756270 Mn\n0.820365 0.643323 0.243117 Mn\n0.859887 0.722389 0.547272 Mn\n0.048546 0.099658 0.610770 O\n0.680203 0.363007 0.442497 O\n0.319013 0.640632 0.556896 O\n0.950675 0.903979 0.388618 O\n0.033781 0.070223 0.878456 F\n0.696708 0.395975 0.084527 F\n0.235485 0.473560 0.277602 F\n0.763752 0.530082 0.721788 F\n0.302542 0.607653 0.914863 F\n0.965583 0.933416 0.120932 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.630280763951114,
"density_atomic": 0.08497913595089311,
"volume": 188.28150958425746,
"volume_molar": 7.086610957635546,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 12
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{
"id": "jvasp-43106",
"created_at": "2022-09-04T14:36:03.516725Z",
"updated_at": "2022-09-04T14:36:03.516752Z",
"structure_string": "Li1 Fe1 O1 F1\n1.0\n0.000000 2.870668 -0.000082\n2.870659 0.000000 0.000000\n0.000000 -0.000180 -4.612270\nLi Fe O F\n1 1 1 1\ndirect\n0.015292 0.500000 0.746684 Li\n0.515100 0.000000 0.246193 Fe\n0.015116 0.500000 0.245803 O\n0.515271 0.000000 0.746030 F\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.272053907015205,
"density_atomic": 0.10523996461305236,
"volume": 38.00837461991983,
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"formula_full": "Li1 Fe1 O1 F1",
"formula_reduced": "LiFeOF",
"formula_anonymous": "ABCD",
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"spacegroup": 123
},
{
"id": "jvasp-48411",
"created_at": "2022-09-04T14:36:02.757140Z",
"updated_at": "2022-09-04T14:36:02.757159Z",
"structure_string": "Li3 Ti1 V2 O6\n1.0\n2.902388 0.001945 -0.000098\n-0.003836 5.937395 -0.068112\n-1.450072 -1.553351 6.277763\nLi Ti V O\n3 1 2 6\ndirect\n0.331349 0.166728 0.666660 Li\n0.000064 0.495426 0.004117 Li\n0.662613 0.837965 0.329174 Li\n0.331329 0.666720 0.666656 Ti\n0.665675 0.336314 0.335346 V\n0.996968 0.997091 0.997949 V\n0.493732 0.753506 0.991470 O\n0.160258 0.093814 0.324504 O\n0.168916 0.579904 0.341833 O\n0.829677 0.425097 0.663343 O\n0.502387 0.239597 0.008791 O\n0.832975 0.908341 0.669952 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.11124022604878375,
"volume": 107.87464594630966,
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"formula_full": "Li3 Ti1 V2 O6",
"formula_reduced": "Li3TiV2O6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-46299",
"created_at": "2022-09-04T14:35:58.125069Z",
"updated_at": "2022-09-04T14:35:58.125094Z",
"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n1.736096 -2.643752 -5.169805\n1.736096 -5.806574 -0.000000\n-3.433735 -4.189467 -2.563065\nLi Ni Bi O\n4 3 1 8\ndirect\n-0.000000 0.000001 0.500000 Li\n0.500000 0.000000 0.499999 Li\n0.000000 0.500001 0.499999 Li\n0.500001 0.500000 0.499999 Li\n0.500001 -0.000000 -0.000000 Ni\n0.000000 0.500000 -0.000001 Ni\n0.500001 0.500000 -0.000001 Ni\n0.000000 0.000000 0.000000 Bi\n0.252308 0.252309 0.756329 O\n0.739055 0.252308 0.756329 O\n0.252308 0.739055 0.756329 O\n0.735561 0.735560 0.793319 O\n0.264441 0.264441 0.206678 O\n0.747693 0.260946 0.243668 O\n0.260947 0.747692 0.243668 O\n0.747694 0.747692 0.243668 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.803167128176345,
"density_atomic": 0.10339115339123316,
"volume": 154.75211829251813,
"volume_molar": 5.824618995410719,
"formula_full": "Li4 Ni3 Bi1 O8",
"formula_reduced": "Li4Ni3BiO8",
"formula_anonymous": "AB3C4D8",
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},
{
"id": "jvasp-95400",
"created_at": "2022-09-04T14:35:50.563660Z",
"updated_at": "2022-09-04T14:35:50.563682Z",
"structure_string": "Ca6 Cu2 Ir2 O12\n1.0\n6.485294 0.054493 -0.053550\n-0.056237 6.500554 -0.148005\n0.052963 0.039490 6.502146\nCa Cu Ir O\n6 2 2 12\ndirect\n0.749999 0.599347 0.400653 Ca\n0.249999 0.400652 0.599349 Ca\n0.618686 0.740838 0.888972 Ca\n0.881312 0.111028 0.259161 Ca\n0.381312 0.259160 0.111029 Ca\n0.118686 0.888971 0.740840 Ca\n0.249999 0.805871 0.194129 Cu\n0.749999 0.194128 0.805872 Cu\n-0.000000 0.500000 0.000000 Ir\n0.499999 -0.000000 0.500000 Ir\n0.067084 0.425878 0.292211 O\n0.432914 0.707789 0.574122 O\n0.706404 0.402310 0.035782 O\n0.793594 0.964218 0.597691 O\n0.293594 0.597689 0.964220 O\n0.546540 0.904760 0.205895 O\n0.046540 0.205894 0.904762 O\n0.453459 0.095238 0.794106 O\n0.953459 0.794105 0.095239 O\n0.567084 0.292210 0.425879 O\n0.206405 0.035781 0.402310 O\n0.932914 0.574121 0.707790 O\n",
"nsites": 22,
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"elements": [
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"Ir",
"O"
],
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"density_atomic": 0.08023532137519705,
"volume": 274.1934552380419,
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"formula_full": "Ca6 Cu2 Ir2 O12",
"formula_reduced": "Ca3CuIrO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 15
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{
"id": "jvasp-99523",
"created_at": "2022-09-04T14:36:07.602575Z",
"updated_at": "2022-09-04T14:36:07.602605Z",
"structure_string": "Na2 Tm1 Ag1 Cl6\n1.0\n6.401141 -0.000000 3.695700\n2.133714 6.035053 3.695700\n-0.000000 -0.000000 7.391401\nNa Tm Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Ag\n0.754424 0.245575 0.245576 Cl\n0.245575 0.245575 0.754425 Cl\n0.245575 0.754424 0.754425 Cl\n0.245575 0.754424 0.245576 Cl\n0.754424 0.245575 0.754425 Cl\n0.754424 0.754424 0.245576 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl"
],
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"density": 3.114176939819791,
"density_atomic": 0.03502150082376809,
"volume": 285.5388765410443,
"volume_molar": 17.195553069824307,
"formula_full": "Na2 Tm1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-37190",
"created_at": "2022-09-04T14:35:53.921928Z",
"updated_at": "2022-09-04T14:35:53.921951Z",
"structure_string": "Mn1 Ga1 Fe1 Co1\n1.0\n2.848077 2.848077 -0.000000\n2.848077 -0.000000 -2.848077\n0.000000 2.848077 -2.848077\nMn Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.6051658948785,
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"volume": 46.20459581536367,
"volume_molar": 6.956264493975675,
"formula_full": "Mn1 Ga1 Fe1 Co1",
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"spacegroup": 216
},
{
"id": "jvasp-105634",
"created_at": "2022-09-04T14:35:59.121037Z",
"updated_at": "2022-09-04T14:35:59.121046Z",
"structure_string": "K2 Ir1 Au1 F6\n1.0\n5.399761 -0.000000 3.117553\n1.799921 5.090943 3.117553\n-0.000000 0.000000 6.235107\nK Ir Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n0.768485 0.231515 0.231514 F\n0.231515 0.231515 0.768486 F\n0.231515 0.768485 0.768485 F\n0.231515 0.768485 0.231514 F\n0.768485 0.231515 0.768485 F\n0.768485 0.768485 0.231514 F\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "K2 Ir1 Au1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-98073",
"created_at": "2022-09-04T14:35:59.025824Z",
"updated_at": "2022-09-04T14:35:59.025838Z",
"structure_string": "Pt4 C4 I8 O4\n1.0\n6.659706 -0.018218 -1.765702\n-1.569213 6.567447 -1.369646\n0.026379 0.151458 12.899424\nPt C I O\n4 4 8 4\ndirect\n0.811098 0.092079 0.080046 Pt\n0.188903 0.907921 0.919954 Pt\n0.512034 0.731052 0.419954 Pt\n0.487967 0.268948 0.580046 Pt\n0.702721 0.571202 0.411985 C\n0.659217 0.290736 0.088015 C\n0.340784 0.709265 0.911985 C\n0.297280 0.428799 0.588015 C\n0.771520 0.050058 0.576207 I\n0.973852 0.195313 0.923793 I\n0.339559 0.048091 0.770699 I\n0.777393 0.568859 0.729301 I\n0.228481 0.949942 0.423793 I\n0.660443 0.951909 0.229301 I\n0.222609 0.431141 0.270699 I\n0.026150 0.804688 0.076207 I\n0.566703 0.414193 0.096220 O\n0.433299 0.585808 0.903779 O\n0.182028 0.529519 0.596220 O\n0.817973 0.470482 0.403780 O\n",
"nsites": 20,
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],
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"volume": 565.9244957924716,
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"formula_full": "Pt4 C4 I8 O4",
"formula_reduced": "PtCI2O",
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"spacegroup": 15
},
{
"id": "jvasp-86297",
"created_at": "2022-09-04T14:35:59.077028Z",
"updated_at": "2022-09-04T14:35:59.077059Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249415 0.000036 -0.000045\n0.000036 6.165178 -0.229561\n-0.000142 -0.002242 11.542277\nHg C Se N\n2 4 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214667 0.449073 0.628488 C\n0.785333 0.550928 0.371512 C\n0.644723 0.837252 0.842996 C\n0.855291 0.837260 0.342992 C\n0.355277 0.162749 0.157004 Se\n0.144710 0.162741 0.657008 Se\n0.285329 0.449090 0.128488 Se\n0.714671 0.550912 0.871512 Se\n0.749942 0.364706 0.883148 N\n0.250058 0.635295 0.116852 N\n0.750060 0.364724 0.383150 N\n0.249940 0.635278 0.616850 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Hg-N-Se",
"density": 4.508961538784856,
"density_atomic": 0.04629828645780099,
"volume": 302.38700114226543,
"volume_molar": 13.007264891950024,
"formula_full": "Hg2 C4 Se4 N4",
"formula_reduced": "HgC2(SeN)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 1
}
]
}