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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=3415",
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"results": [
{
"id": "jvasp-112721",
"created_at": "2022-09-04T14:38:42.992258Z",
"updated_at": "2022-09-04T14:38:42.992274Z",
"structure_string": "Si4 Pb4 N8\n1.0\n5.638939 -0.000000 0.000000\n0.000000 7.553679 0.000000\n-0.000000 -0.000000 5.150066\nSi Pb N\n4 4 8\ndirect\n0.513512 0.373854 0.002844 Si\n0.486488 0.626146 0.502845 Si\n0.986488 0.873854 0.502845 Si\n0.013512 0.126146 0.002844 Si\n0.568971 0.873797 0.019601 Pb\n0.431029 0.126204 0.519602 Pb\n0.931029 0.373797 0.519602 Pb\n0.068971 0.626204 0.019601 Pb\n0.505970 0.421066 0.336385 N\n0.494030 0.578935 0.836386 N\n0.994030 0.921066 0.836386 N\n0.005970 0.078934 0.336385 N\n0.732353 0.756570 0.411169 N\n0.267647 0.243430 0.911170 N\n0.767647 0.256570 0.911170 N\n0.232353 0.743430 0.411169 N\n",
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"formula_full": "Si4 Pb4 N8",
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{
"id": "jvasp-106493",
"created_at": "2022-09-04T14:36:57.354278Z",
"updated_at": "2022-09-04T14:36:57.354295Z",
"structure_string": "Ba3 Ca1\n1.0\n5.441503 -0.137501 -4.953261\n-1.154223 5.319458 -4.953261\n0.113761 0.137501 7.357432\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"volume": 219.3665605327861,
"volume_molar": 33.02640763913747,
"formula_full": "Ba3 Ca1",
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"spacegroup": 139
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{
"id": "jvasp-66279",
"created_at": "2022-09-04T14:36:18.448600Z",
"updated_at": "2022-09-04T14:36:18.448627Z",
"structure_string": "Ba4 Sb1 Os1\n1.0\n-0.000000 4.786833 4.786833\n4.786833 0.000000 4.786833\n4.786833 4.786833 -0.000000\nBa Sb Os\n4 1 1\ndirect\n0.125885 0.624705 0.624705 Ba\n0.624705 0.624705 0.624705 Ba\n0.624705 0.125885 0.624705 Ba\n0.624705 0.624705 0.125885 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Os\n",
"nsites": 6,
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"elements": [
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"Sb",
"Os"
],
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"density": 6.519701487557602,
"density_atomic": 0.027351202546497196,
"volume": 219.36878240728052,
"volume_molar": 22.017828100107586,
"formula_full": "Ba4 Sb1 Os1",
"formula_reduced": "Ba4SbOs",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.3551224966666668,
"spacegroup": 216
},
{
"id": "jvasp-30290",
"created_at": "2022-09-04T14:37:50.389321Z",
"updated_at": "2022-09-04T14:37:50.389347Z",
"structure_string": "Mn4 F14\n1.0\n5.264387 0.712750 -0.213672\n2.304048 4.786769 0.213672\n-1.154262 1.588495 9.479190\nMn F\n4 14\ndirect\n0.231742 0.326110 0.419470 Mn\n0.326110 0.231741 0.080530 Mn\n0.673891 0.768258 0.919470 Mn\n0.768260 0.673889 0.580530 Mn\n0.940841 0.329932 0.973568 F\n0.535083 0.804817 0.092416 F\n0.645373 0.209487 0.171220 F\n0.790514 0.354627 0.671220 F\n0.670068 0.059160 0.473568 F\n0.329934 0.940839 0.526432 F\n0.354629 0.790512 0.828780 F\n0.797905 0.797903 0.750000 F\n0.464919 0.195182 0.907584 F\n0.059161 0.670067 0.026432 F\n0.202096 0.202096 0.250000 F\n0.195184 0.464917 0.592416 F\n0.209488 0.645372 0.328780 F\n0.804818 0.535082 0.407584 F\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.6766390277297347,
"density_atomic": 0.08205019730431258,
"volume": 219.3779002534332,
"volume_molar": 7.339581083107858,
"formula_full": "Mn4 F14",
"formula_reduced": "Mn2F7",
"formula_anonymous": "A2B7",
"energy_above_hull": 0.7491162733620689,
"spacegroup": 15
},
{
"id": "jvasp-23501",
"created_at": "2022-09-04T14:37:35.823792Z",
"updated_at": "2022-09-04T14:37:35.823810Z",
"structure_string": "Tm4 Ge4 Ru4\n1.0\n4.383496 0.000000 0.000000\n0.000000 6.925172 0.000000\n0.000000 0.000000 7.226842\nTm Ge Ru\n4 4 4\ndirect\n0.250000 0.988257 0.807374 Tm\n0.750001 0.011743 0.192625 Tm\n0.250000 0.488257 0.692625 Tm\n0.750001 0.511742 0.307375 Tm\n0.250000 0.293772 0.107122 Ge\n0.750001 0.706228 0.892878 Ge\n0.250000 0.793772 0.392878 Ge\n0.750001 0.206228 0.607122 Ge\n0.750001 0.842398 0.562220 Ru\n0.250000 0.157602 0.437780 Ru\n0.750001 0.342398 0.937780 Ru\n0.250000 0.657602 0.062220 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Tm",
"density": 10.374155356933718,
"density_atomic": 0.0546992670739886,
"volume": 219.38136728172753,
"volume_molar": 11.00954561576518,
"formula_full": "Tm4 Ge4 Ru4",
"formula_reduced": "TmGeRu",
"formula_anonymous": "ABC",
"energy_above_hull": 1.7262635666666666,
"spacegroup": 62
},
{
"id": "jvasp-63987",
"created_at": "2022-09-04T14:36:05.796183Z",
"updated_at": "2022-09-04T14:36:05.796218Z",
"structure_string": "Ba4 Mn1 Pd1\n1.0\n-0.000000 4.786949 4.786949\n4.786949 0.000000 4.786949\n4.786949 4.786949 0.000000\nBa Mn Pd\n4 1 1\ndirect\n0.124685 0.625105 0.625105 Ba\n0.625105 0.625105 0.625105 Ba\n0.625105 0.124685 0.625105 Ba\n0.625105 0.625105 0.124685 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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"elements": [
"Ba",
"Mn",
"Pd"
],
"chemical_system": "Ba-Mn-Pd",
"density": 5.3790832518052065,
"density_atomic": 0.027349214226204392,
"volume": 219.38473077779165,
"volume_molar": 22.019428822309425,
"formula_full": "Ba4 Mn1 Pd1",
"formula_reduced": "Ba4MnPd",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1132428035632185,
"spacegroup": 216
},
{
"id": "jvasp-23498",
"created_at": "2022-09-04T14:37:36.853996Z",
"updated_at": "2022-09-04T14:37:36.854018Z",
"structure_string": "Dy4 In2 Pd4\n1.0\n7.724844 -0.000000 0.000000\n0.000000 7.724844 -0.000000\n-0.000000 0.000000 3.676509\nDy In Pd\n4 2 4\ndirect\n0.327275 0.827275 0.500000 Dy\n0.827275 0.672724 0.500000 Dy\n0.172724 0.327275 0.500000 Dy\n0.672724 0.172724 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371742 0.128258 0.000000 Pd\n0.871742 0.371742 0.000000 Pd\n0.128258 0.628257 0.000000 Pd\n0.628257 0.871742 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"In",
"Pd"
],
"chemical_system": "Dy-In-Pd",
"density": 9.879834959973607,
"density_atomic": 0.045581113565673896,
"volume": 219.38911136060472,
"volume_molar": 13.211921098248766,
"formula_full": "Dy4 In2 Pd4",
"formula_reduced": "Dy2InPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.023690874,
"spacegroup": 127
},
{
"id": "jvasp-106730",
"created_at": "2022-09-04T14:36:49.757417Z",
"updated_at": "2022-09-04T14:36:49.757443Z",
"structure_string": "Sr1 Cd4 S5\n1.0\n3.945863 -0.001770 15.675665\n1.941138 3.435377 15.675665\n-0.003034 -0.001770 16.164662\nSr Cd S\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.597102 0.597103 0.597101 Cd\n0.198989 0.198989 0.198989 Cd\n0.801011 0.801011 0.801009 Cd\n0.402898 0.402898 0.402897 Cd\n0.704607 0.704607 0.704605 S\n0.500000 0.500000 0.499999 S\n0.101942 0.101942 0.101941 S\n0.295394 0.295394 0.295393 S\n0.898059 0.898059 0.898057 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sr",
"density": 5.279851520319992,
"density_atomic": 0.045579860144375865,
"volume": 219.39514444152826,
"volume_molar": 13.21228441887415,
"formula_full": "Sr1 Cd4 S5",
"formula_reduced": "SrCd4S5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.0630175310000001,
"spacegroup": 166
},
{
"id": "jvasp-89986",
"created_at": "2022-09-04T14:35:44.321840Z",
"updated_at": "2022-09-04T14:35:44.321866Z",
"structure_string": "K2 Pt1 S6\n1.0\n-3.572159 -6.262358 0.088982\n-3.637281 6.299955 0.000000\n0.282438 0.163066 -4.850191\nK Pt S\n2 1 6\ndirect\n0.392392 0.696195 0.732043 K\n0.607608 0.303804 0.267957 K\n0.000000 0.000000 0.000000 Pt\n0.700402 0.850200 0.268467 S\n0.091075 0.748883 0.187359 S\n0.091075 0.342194 0.187359 S\n0.299598 0.149799 0.731534 S\n0.908925 0.251117 0.812642 S\n0.908925 0.657806 0.812642 S\n",
"nsites": 9,
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"elements": [
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"Pt",
"S"
],
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"density": 3.5241737729784304,
"density_atomic": 0.04101775692478669,
"volume": 219.4171664848249,
"volume_molar": 14.681789574799668,
"formula_full": "K2 Pt1 S6",
"formula_reduced": "K2PtS6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.553757488888889,
"spacegroup": 12
},
{
"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",
"nsites": 24,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.626677647211455,
"density_atomic": 0.10936837701569198,
"volume": 219.44185929134272,
"volume_molar": 5.506290688702416,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 15
},
{
"id": "jvasp-92205",
"created_at": "2022-09-04T14:36:08.573314Z",
"updated_at": "2022-09-04T14:36:08.573341Z",
"structure_string": "Ba1 Mg6 Ga1\n1.0\n7.833341 0.981334 0.000000\n-3.066810 5.311871 0.000000\n0.000000 0.000000 4.918685\nBa Mg Ga\n1 6 1\ndirect\n0.085676 0.292838 0.250000 Ba\n0.628144 0.325720 0.250000 Mg\n0.628144 0.802422 0.250000 Mg\n0.354853 0.176080 0.750001 Mg\n0.354853 0.678774 0.750001 Mg\n0.742575 0.121287 0.750001 Mg\n0.904673 0.702336 0.750001 Mg\n0.301081 0.900540 0.250000 Ga\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.6699599730756005,
"density_atomic": 0.036451767823585564,
"volume": 219.46809380322347,
"volume_molar": 16.52084691514869,
"formula_full": "Ba1 Mg6 Ga1",
"formula_reduced": "BaMg6Ga",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-23850",
"created_at": "2022-09-04T14:37:42.232790Z",
"updated_at": "2022-09-04T14:37:42.232807Z",
"structure_string": "Tm4 Ge4 Rh4\n1.0\n4.272582 -0.000000 0.000000\n-0.000000 6.820379 0.000000\n0.000000 0.000000 7.531770\nTm Ge Rh\n4 4 4\ndirect\n0.250000 0.004321 0.803560 Tm\n0.750000 0.995679 0.196440 Tm\n0.250000 0.504321 0.696440 Tm\n0.750000 0.495679 0.303560 Tm\n0.250000 0.284950 0.105729 Ge\n0.750000 0.715050 0.894271 Ge\n0.250000 0.784950 0.394271 Ge\n0.750000 0.215050 0.605729 Ge\n0.750000 0.841362 0.568154 Rh\n0.250000 0.158638 0.431846 Rh\n0.750000 0.341362 0.931846 Rh\n0.250000 0.658638 0.068154 Rh\n",
"nsites": 12,
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"elements": [
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"Rh"
],
"chemical_system": "Ge-Rh-Tm",
"density": 10.425016985747286,
"density_atomic": 0.05467455810554719,
"volume": 219.48051188332332,
"volume_molar": 11.01452113865188,
"formula_full": "Tm4 Ge4 Rh4",
"formula_reduced": "TmGeRh",
"formula_anonymous": "ABC",
"energy_above_hull": 1.1629077333333335,
"spacegroup": 62
}
]
}