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"results": [
{
"id": "jvasp-59102",
"created_at": "2022-09-04T14:38:28.160444Z",
"updated_at": "2022-09-04T14:38:28.160474Z",
"structure_string": "Bi6 Sb2 O14\n1.0\n-6.644866 0.090740 -0.016936\n1.492935 6.737757 0.019422\n-0.053857 -2.185052 -7.397677\nBi Sb O\n6 2 14\ndirect\n0.525687 0.006902 0.745594 Bi\n0.474314 0.993099 0.254407 Bi\n0.261926 0.516167 0.880282 Bi\n0.738075 0.483835 0.119719 Bi\n0.741013 0.516394 0.623265 Bi\n0.258987 0.483607 0.376736 Bi\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.890797 0.695365 0.384290 O\n0.109203 0.304636 0.615711 O\n0.093441 0.307398 0.037638 O\n0.906560 0.692603 0.962363 O\n0.467920 0.653477 0.640485 O\n0.532080 0.346524 0.359517 O\n0.282170 0.951253 0.949508 O\n0.274836 0.927050 0.517455 O\n0.717831 0.048748 0.050493 O\n0.906527 0.929437 0.732025 O\n0.538952 0.372076 0.821869 O\n0.461049 0.627925 0.178132 O\n0.725164 0.072951 0.482547 O\n0.093474 0.070564 0.267976 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 331.9742066384394,
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"formula_full": "Bi6 Sb2 O14",
"formula_reduced": "Bi3SbO7",
"formula_anonymous": "AB3C7",
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"spacegroup": 2
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{
"id": "jvasp-35947",
"created_at": "2022-09-04T14:38:32.163817Z",
"updated_at": "2022-09-04T14:38:32.163847Z",
"structure_string": "Y4 Zn2 S8\n1.0\n5.495648 5.495648 0.000000\n5.495648 0.000000 -5.495648\n-0.000000 5.495648 -5.495648\nY Zn S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.875000 0.375000 0.375000 Zn\n0.125000 0.625000 0.625000 Zn\n0.748406 0.754785 0.248406 S\n0.748406 0.248406 0.754785 S\n0.748406 0.248406 0.248406 S\n0.254785 0.248406 0.248406 S\n0.251595 0.245215 0.751595 S\n0.251595 0.751595 0.245215 S\n0.251595 0.751595 0.751595 S\n0.745216 0.751595 0.751595 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.716452859381204,
"density_atomic": 0.04217366226127695,
"volume": 331.9607368519791,
"volume_molar": 14.27938774368527,
"formula_full": "Y4 Zn2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-116531",
"created_at": "2022-09-04T14:38:43.061531Z",
"updated_at": "2022-09-04T14:38:43.061553Z",
"structure_string": "Li4 Nd4 Ge8\n1.0\n3.959910 -0.000000 0.000000\n0.000000 7.843667 0.000000\n-0.000000 0.000000 10.687647\nLi Nd Ge\n4 4 8\ndirect\n0.250000 0.488979 0.391137 Li\n0.250000 0.988979 0.108863 Li\n0.750000 0.511021 0.608863 Li\n0.750000 0.011021 0.891138 Li\n0.250000 0.137734 0.634831 Nd\n0.250000 0.637734 0.865169 Nd\n0.750000 0.862266 0.365169 Nd\n0.750000 0.362266 0.134831 Nd\n0.250000 0.222620 0.934351 Ge\n0.250000 0.722620 0.565650 Ge\n0.750000 0.777380 0.065650 Ge\n0.750000 0.277380 0.434351 Ge\n0.250000 0.155541 0.314332 Ge\n0.250000 0.655541 0.185668 Ge\n0.750000 0.844460 0.685668 Ge\n0.750000 0.344460 0.814332 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Ge"
],
"chemical_system": "Ge-Li-Nd",
"density": 5.93188910801009,
"density_atomic": 0.04819848843665833,
"volume": 331.96061783196666,
"volume_molar": 12.494459796004184,
"formula_full": "Li4 Nd4 Ge8",
"formula_reduced": "LiNdGe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.79948085,
"spacegroup": 62
},
{
"id": "jvasp-12504",
"created_at": "2022-09-04T14:37:32.886458Z",
"updated_at": "2022-09-04T14:37:32.886475Z",
"structure_string": "Cu8 Br8\n1.0\n6.923995 0.000000 0.000000\n-0.000000 6.923995 0.000000\n0.000000 0.000000 6.923995\nCu Br\n8 8\ndirect\n0.616304 0.616304 0.616304 Cu\n0.883697 0.383697 0.116304 Cu\n0.116304 0.883697 0.383697 Cu\n0.383697 0.116304 0.883697 Cu\n0.383697 0.383697 0.383697 Cu\n0.116304 0.616304 0.883697 Cu\n0.883697 0.116304 0.616304 Cu\n0.616304 0.883697 0.116304 Cu\n0.158033 0.158033 0.158033 Br\n0.341968 0.841968 0.658033 Br\n0.658033 0.341968 0.841968 Br\n0.841968 0.658033 0.341968 Br\n0.841968 0.841968 0.841968 Br\n0.658033 0.158033 0.341968 Br\n0.341968 0.658033 0.158033 Br\n0.158033 0.341968 0.658033 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Cu",
"density": 5.74076012264425,
"density_atomic": 0.04820030050875674,
"volume": 331.94813789787923,
"volume_molar": 12.493990071505747,
"formula_full": "Cu8 Br8",
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"energy_above_hull": 0.013285,
"spacegroup": 205
},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.1502178064016846,
"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.833304645517241,
"spacegroup": 1
},
{
"id": "jvasp-22990",
"created_at": "2022-09-04T14:37:33.819075Z",
"updated_at": "2022-09-04T14:37:33.819102Z",
"structure_string": "Mg8 Nb4 O18\n1.0\n2.603262 -4.508982 -0.000000\n2.603262 4.508982 -0.000000\n-0.000000 -0.000000 14.139202\nMg Nb O\n8 4 18\ndirect\n0.333333 0.666667 0.516459 Mg\n0.666667 0.333333 0.983541 Mg\n0.666667 0.333333 0.483541 Mg\n0.333333 0.666667 0.016459 Mg\n0.333333 0.666667 0.308167 Mg\n0.666667 0.333333 0.191833 Mg\n0.666667 0.333333 0.691832 Mg\n0.333333 0.666667 0.808167 Mg\n0.000000 0.000000 0.858323 Nb\n0.000000 0.000000 0.641677 Nb\n0.000000 0.000000 0.141677 Nb\n0.000000 0.000000 0.358323 Nb\n0.708533 0.708533 0.750000 O\n-0.000000 0.708533 0.250000 O\n0.708533 -0.000000 0.250000 O\n0.291466 0.291466 0.250000 O\n0.320984 0.971476 0.415849 O\n0.028523 0.349509 0.415849 O\n0.650490 0.679015 0.415849 O\n0.971476 0.320984 0.084151 O\n0.028523 0.679015 0.915849 O\n0.679015 0.650490 0.084151 O\n0.679015 0.028523 0.584151 O\n0.971476 0.650490 0.584151 O\n0.349509 0.320985 0.584151 O\n0.291466 -0.000000 0.750000 O\n0.650490 0.971476 0.915849 O\n0.320985 0.349509 0.915849 O\n0.349509 0.028523 0.084151 O\n-0.000000 0.291466 0.750000 O\n",
"nsites": 30,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Mg-Nb-O",
"density": 4.272514244497934,
"density_atomic": 0.09037950936573447,
"volume": 331.9336452535986,
"volume_molar": 6.663170448990256,
"formula_full": "Mg8 Nb4 O18",
"formula_reduced": "Mg4Nb2O9",
"formula_anonymous": "A2B4C9",
"energy_above_hull": 2.2288011,
"spacegroup": 165
},
{
"id": "jvasp-31191",
"created_at": "2022-09-04T14:38:34.973973Z",
"updated_at": "2022-09-04T14:38:34.974008Z",
"structure_string": "Sr2 Pr4 S8\n1.0\n7.554718 0.001870 -0.003340\n-2.516477 7.123492 0.003362\n-2.521848 -3.560734 6.167271\nSr Pr S\n2 4 8\ndirect\n0.124999 0.750000 0.875000 Sr\n0.375000 0.250000 0.624999 Sr\n0.249999 0.627859 0.377862 Pr\n0.750001 0.872141 0.122139 Pr\n0.622139 0.372141 0.250002 Pr\n0.877862 0.127859 0.749999 Pr\n0.992074 0.847428 0.492643 S\n0.992643 0.347428 0.492074 S\n0.507924 0.000570 0.855354 S\n0.144647 0.152573 0.145216 S\n0.355354 0.500569 0.007924 S\n0.645216 0.652573 0.644647 S\n0.507355 0.999429 0.354784 S\n0.854784 0.499429 0.007355 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Pr",
"S"
],
"chemical_system": "Pr-S-Sr",
"density": 4.979661029235456,
"density_atomic": 0.04217792244743717,
"volume": 331.927207117587,
"volume_molar": 14.277945452398448,
"formula_full": "Sr2 Pr4 S8",
"formula_reduced": "Sr(PrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3684637157142858,
"spacegroup": 122
},
{
"id": "jvasp-12746",
"created_at": "2022-09-04T14:38:29.315956Z",
"updated_at": "2022-09-04T14:38:29.315966Z",
"structure_string": "Rb2 Au2 Br6\n1.0\n6.621581 0.000000 3.125332\n2.543474 6.052507 3.188364\n0.098294 0.123278 8.368921\nRb Au Br\n2 2 6\ndirect\n0.268870 0.231240 0.231019 Rb\n0.731129 0.768761 0.768981 Rb\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 0.500000 Au\n0.203666 0.257147 0.816244 Br\n0.277056 0.742854 0.183756 Br\n0.796332 0.742854 0.183756 Br\n0.722942 0.257147 0.816243 Br\n0.722247 0.198534 0.356969 Br\n0.277751 0.801467 0.643030 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 5.224408638636026,
"density_atomic": 0.030127686495985916,
"volume": 331.9206073567035,
"volume_molar": 19.9887261864676,
"formula_full": "Rb2 Au2 Br6",
"formula_reduced": "RbAuBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-5770",
"created_at": "2022-09-04T14:38:16.934030Z",
"updated_at": "2022-09-04T14:38:16.934047Z",
"structure_string": "As2 Cl10\n1.0\n6.193024 0.000000 0.000000\n0.000000 7.033151 0.000000\n0.000000 0.000000 7.619934\nAs Cl\n2 10\ndirect\n0.833538 0.000000 0.500000 As\n0.166461 0.500000 0.000000 As\n0.834710 0.000000 0.202272 Cl\n0.834710 0.000000 0.797727 Cl\n0.350784 0.235027 0.000000 Cl\n0.350784 0.764973 0.000000 Cl\n0.649215 0.735027 0.500000 Cl\n0.649215 0.264973 0.500000 Cl\n0.814916 0.500000 0.000000 Cl\n0.185084 0.000000 0.500000 Cl\n0.165289 0.500000 0.702272 Cl\n0.165289 0.500000 0.297728 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.5234644168107936,
"density_atomic": 0.0361557464023962,
"volume": 331.89744906510094,
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"formula_full": "As2 Cl10",
"formula_reduced": "AsCl5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.4549986812499998,
"spacegroup": 59
},
{
"id": "jvasp-107813",
"created_at": "2022-09-04T14:36:42.752899Z",
"updated_at": "2022-09-04T14:36:42.752912Z",
"structure_string": "K2 Rb1 As1 Cl6\n1.0\n6.729923 -0.000000 3.885523\n2.243308 6.345032 3.885523\n-0.000000 -0.000000 7.771046\nK Rb As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.772702 0.227297 0.227297 Cl\n0.227297 0.227297 0.772703 Cl\n0.227298 0.772702 0.772703 Cl\n0.227298 0.772702 0.227297 Cl\n0.772702 0.227297 0.772703 Cl\n0.772703 0.772702 0.227297 Cl\n",
"nsites": 10,
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"elements": [
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"As",
"Cl"
],
"chemical_system": "As-Cl-K-Rb",
"density": 2.258368920691431,
"density_atomic": 0.03013537556306396,
"volume": 331.83591752732974,
"volume_molar": 19.983626045733306,
"formula_full": "K2 Rb1 As1 Cl6",
"formula_reduced": "K2RbAsCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41727",
"created_at": "2022-09-04T14:37:36.843914Z",
"updated_at": "2022-09-04T14:37:36.843933Z",
"structure_string": "Ca4 Mg4 Pb4\n1.0\n4.719700 0.000000 0.000000\n0.000000 7.895221 0.000000\n0.000000 0.000000 8.905137\nCa Mg Pb\n4 4 4\ndirect\n0.250000 0.022159 0.182749 Ca\n0.250000 0.522159 0.317252 Ca\n0.750000 0.477841 0.682749 Ca\n0.750000 0.977840 0.817252 Ca\n0.750000 0.358233 0.061196 Mg\n0.750000 0.858233 0.438804 Mg\n0.250000 0.141767 0.561196 Mg\n0.250000 0.641767 0.938805 Mg\n0.750000 0.738993 0.118125 Pb\n0.750000 0.238993 0.381875 Pb\n0.250000 0.761007 0.618125 Pb\n0.250000 0.261007 0.881875 Pb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ca-Mg-Pb",
"density": 5.436161864023312,
"density_atomic": 0.03616279216733634,
"volume": 331.83278394191234,
"volume_molar": 16.65286444734053,
"formula_full": "Ca4 Mg4 Pb4",
"formula_reduced": "CaMgPb",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-119076",
"created_at": "2022-09-04T14:38:51.014485Z",
"updated_at": "2022-09-04T14:38:51.014522Z",
"structure_string": "Sm3 As6 Pd9\n1.0\n8.254292 0.009672 2.575735\n7.224219 3.993005 2.575735\n-0.026816 -0.006935 10.078946\nSm As Pd\n3 6 9\ndirect\n0.847119 0.847119 0.698549 Sm\n0.152881 0.152881 0.301453 Sm\n0.000000 0.000000 0.000000 Sm\n0.636642 0.636641 0.545318 As\n0.460336 0.460337 0.789276 As\n0.363358 0.363358 0.454683 As\n0.198658 0.198660 0.869164 As\n0.801342 0.801340 0.130837 As\n0.539663 0.539662 0.210725 As\n0.680220 0.680218 0.034613 Pd\n0.957997 0.957995 0.332426 Pd\n0.042003 0.042005 0.667576 Pd\n0.778729 0.778728 0.389026 Pd\n0.221271 0.221272 0.610976 Pd\n0.378496 0.378495 0.197793 Pd\n0.621504 0.621505 0.802208 Pd\n0.500000 0.500000 0.500001 Pd\n0.319780 0.319782 0.965389 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "As-Pd-Sm",
"density": 9.300971949474977,
"density_atomic": 0.05425190290939613,
"volume": 331.7855970888442,
"volume_molar": 11.100330932275924,
"formula_full": "Sm3 As6 Pd9",
"formula_reduced": "SmAs2Pd3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.9336132458333333,
"spacegroup": 12
}
]
}