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"results": [
{
"id": "jvasp-29371",
"created_at": "2022-09-04T14:37:01.219533Z",
"updated_at": "2022-09-04T14:37:01.219544Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793555 -0.000033 1.099273\n1.483441 5.742755 1.975916\n-0.002546 -0.035937 7.104328\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000001 0.000001 0.000000 Hg\n0.819312 0.611087 0.750293 Pb\n0.180685 0.388912 0.249708 Pb\n0.430209 0.795525 0.344068 Cl\n0.569788 0.204475 0.655933 Cl\n0.193278 0.680279 0.933173 O\n0.806720 0.319719 0.066828 O\n",
"nsites": 7,
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"volume": 154.99822415879402,
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"formula_full": "Hg1 Pb2 Cl2 O2",
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{
"id": "jvasp-102604",
"created_at": "2022-09-04T14:36:45.133894Z",
"updated_at": "2022-09-04T14:36:45.133914Z",
"structure_string": "Ba2 Dy1 U1 O6\n1.0\n5.376106 -0.000000 3.103896\n1.792035 5.068641 3.103896\n-0.000000 -0.000000 6.207792\nBa Dy U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500001 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 U\n0.755011 0.244990 0.244990 O\n0.244991 0.755010 0.755010 O\n0.244991 0.755010 0.244990 O\n0.755011 0.244990 0.755010 O\n0.244991 0.244990 0.755010 O\n0.755011 0.755010 0.244991 O\n",
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"formula_full": "Ba2 Dy1 U1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-103174",
"created_at": "2022-09-04T14:36:45.139072Z",
"updated_at": "2022-09-04T14:36:45.139092Z",
"structure_string": "K2 Dy1 Au1 Cl6\n1.0\n6.494858 -0.000000 3.749808\n2.164953 6.123411 3.749808\n-0.000000 -0.000000 7.499615\nK Dy Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500001 Au\n0.753970 0.246029 0.246029 Cl\n0.246030 0.246030 0.753971 Cl\n0.246029 0.753970 0.753971 Cl\n0.246030 0.753970 0.246031 Cl\n0.753970 0.246029 0.753971 Cl\n0.753970 0.753970 0.246030 Cl\n",
"nsites": 10,
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"elements": [
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"Au",
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"density": 3.620887372869259,
"density_atomic": 0.03352725214444331,
"volume": 298.26482519109055,
"volume_molar": 17.96192761057541,
"formula_full": "K2 Dy1 Au1 Cl6",
"formula_reduced": "K2DyAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107397",
"created_at": "2022-09-04T14:36:53.512665Z",
"updated_at": "2022-09-04T14:36:53.512686Z",
"structure_string": "K1 Na2 Ru1 F6\n1.0\n5.406358 -0.000000 3.121362\n1.802119 5.097163 3.121362\n-0.000000 -0.000000 6.242724\nK Na Ru F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ru\n0.773631 0.226369 0.226369 F\n0.226369 0.226369 0.773630 F\n0.226370 0.773630 0.773630 F\n0.226370 0.773630 0.226369 F\n0.773631 0.226369 0.773630 F\n0.773631 0.773630 0.226369 F\n",
"nsites": 10,
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"elements": [
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"Ru",
"F"
],
"chemical_system": "F-K-Na-Ru",
"density": 2.897096741329256,
"density_atomic": 0.05812895866011942,
"volume": 172.0312943926984,
"volume_molar": 10.359966699578285,
"formula_full": "K1 Na2 Ru1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106903",
"created_at": "2022-09-04T14:36:46.639658Z",
"updated_at": "2022-09-04T14:36:46.639681Z",
"structure_string": "K2 Rb1 Al1 Cl6\n1.0\n6.513856 -0.000000 3.760777\n2.171285 6.141323 3.760777\n-0.000000 -0.000000 7.521554\nK Rb Al Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.781258 0.218742 0.218742 Cl\n0.218743 0.218742 0.781258 Cl\n0.218743 0.781257 0.781258 Cl\n0.218743 0.781257 0.218742 Cl\n0.781258 0.218742 0.781258 Cl\n0.781259 0.781257 0.218742 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density": 2.226068353491269,
"density_atomic": 0.033234743336916096,
"volume": 300.8899421495552,
"volume_molar": 18.120015848928784,
"formula_full": "K2 Rb1 Al1 Cl6",
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},
{
"id": "jvasp-44700",
"created_at": "2022-09-04T14:37:04.720037Z",
"updated_at": "2022-09-04T14:37:04.720057Z",
"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n5.976678 0.079972 0.056549\n3.057597 5.135968 0.056549\n3.057597 1.765304 4.823388\nLi Mn Sn O\n2 3 1 8\ndirect\n0.118093 0.118093 0.118093 Li\n0.498757 0.498756 0.498757 Li\n0.016130 0.495665 0.495665 Mn\n0.495666 0.016129 0.495665 Mn\n0.495666 0.495665 0.016130 Mn\n0.878372 0.878370 0.878372 Sn\n0.261612 0.261611 0.261612 O\n0.251420 0.251418 0.711476 O\n0.251420 0.711475 0.251419 O\n0.711476 0.251418 0.251419 O\n0.297727 0.743474 0.743475 O\n0.743476 0.297725 0.743475 O\n0.743476 0.743474 0.297726 O\n0.736722 0.736720 0.736722 O\n",
"nsites": 14,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.847827995102284,
"density_atomic": 0.09607873846378234,
"volume": 145.71381997565896,
"volume_molar": 6.267922389790844,
"formula_full": "Li2 Mn3 Sn1 O8",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.849777244581281,
"spacegroup": 160
},
{
"id": "jvasp-29375",
"created_at": "2022-09-04T14:37:04.712467Z",
"updated_at": "2022-09-04T14:37:04.712492Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n4.220466 0.000000 0.000000\n0.000000 6.027930 -1.158246\n0.000000 0.072357 7.625789\nCd Bi Cl O\n2 2 2 4\ndirect\n0.750001 0.656553 0.901847 Cd\n0.250000 0.343447 0.098153 Cd\n0.250000 0.306215 0.595767 Bi\n0.750001 0.693785 0.404232 Bi\n0.250000 0.965596 0.193700 Cl\n0.750001 0.034404 0.806300 Cl\n0.250000 0.512714 0.855407 O\n0.750001 0.487287 0.144593 O\n0.750001 0.451521 0.591445 O\n0.250000 0.548480 0.408555 O\n",
"nsites": 10,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Bi-Cd-Cl-O",
"density": 6.644298525103141,
"density_atomic": 0.05145120318866206,
"volume": 194.3589144714818,
"volume_molar": 11.704567409080646,
"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 11
},
{
"id": "jvasp-107012",
"created_at": "2022-09-04T14:36:53.511375Z",
"updated_at": "2022-09-04T14:36:53.511401Z",
"structure_string": "Ba2 Ca1 Nb1 O6\n1.0\n5.247554 -0.000000 3.029677\n1.749185 4.947442 3.029677\n-0.000000 -0.000000 6.059354\nBa Ca Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750001 Ba\n0.499999 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Nb\n0.765311 0.234688 0.234689 O\n0.234688 0.765311 0.765312 O\n0.234688 0.765311 0.234689 O\n0.765311 0.234688 0.765312 O\n0.234688 0.234688 0.765312 O\n0.765310 0.765311 0.234690 O\n",
"nsites": 10,
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"elements": [
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"Ca",
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],
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"density": 5.316194451693685,
"density_atomic": 0.06356763388480448,
"volume": 157.31276105260935,
"volume_molar": 9.473595904030592,
"formula_full": "Ba2 Ca1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-104798",
"created_at": "2022-09-04T14:36:46.576362Z",
"updated_at": "2022-09-04T14:36:46.576382Z",
"structure_string": "K2 Li1 Pr1 Cl6\n1.0\n6.392960 -0.000000 3.690977\n2.130987 6.027341 3.690977\n-0.000000 -0.000000 7.381955\nK Li Pr 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 Li\n0.000000 0.000000 0.000000 Pr\n0.739303 0.260697 0.260698 Cl\n0.260698 0.260697 0.739302 Cl\n0.260698 0.739303 0.739302 Cl\n0.260698 0.739303 0.260697 Cl\n0.739303 0.260697 0.739302 Cl\n0.739303 0.739303 0.260698 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density_atomic": 0.03515611341493265,
"volume": 284.44554953996914,
"volume_molar": 17.129711378852473,
"formula_full": "K2 Li1 Pr1 Cl6",
"formula_reduced": "K2LiPrCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106704",
"created_at": "2022-09-04T14:36:53.471397Z",
"updated_at": "2022-09-04T14:36:53.471418Z",
"structure_string": "Tl2 Co3 Ni1 Se4\n1.0\n3.822896 -0.000000 0.000000\n0.000000 3.822896 0.000000\n-0.000000 -0.000000 13.796259\nTl Co Ni Se\n2 3 1 4\ndirect\n0.500000 0.000000 0.751757 Tl\n-0.000000 0.500000 0.248243 Tl\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 -0.000000 Ni\n-0.000000 0.500000 0.896230 Se\n0.500000 0.000000 0.402372 Se\n0.500000 0.000000 0.103770 Se\n-0.000000 0.500000 0.597628 Se\n",
"nsites": 10,
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],
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"density_atomic": 0.049596804307210446,
"volume": 201.62589383901468,
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"formula_full": "Tl2 Co3 Ni1 Se4",
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},
{
"id": "jvasp-52837",
"created_at": "2022-09-04T14:36:44.468564Z",
"updated_at": "2022-09-04T14:36:44.468588Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
"nsites": 17,
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],
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"density": 2.361603178185604,
"density_atomic": 0.06578753149062647,
"volume": 258.407628540101,
"volume_molar": 9.153924191331066,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
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},
{
"id": "jvasp-101966",
"created_at": "2022-09-04T14:37:00.103965Z",
"updated_at": "2022-09-04T14:37:00.103980Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.795651 0.153081 0.216247\n1.251092 4.397336 0.208573\n0.412355 0.080386 17.439716\nCd H C O\n1 20 12 4\ndirect\n0.772725 0.948129 0.851185 Cd\n0.330312 0.186147 0.509887 H\n0.087126 0.658970 0.589688 H\n0.436286 0.758831 0.052427 H\n0.766322 0.764529 0.164726 H\n0.216695 0.710420 0.192479 H\n0.543837 0.731957 0.305740 H\n-0.004059 0.674905 0.333073 H\n0.317788 0.699856 0.447404 H\n0.769824 0.643510 0.474813 H\n-0.011536 0.817019 0.025741 H\n0.537218 0.607212 0.617728 H\n0.008774 0.289388 0.084793 H\n0.459103 0.237474 0.112707 H\n0.776882 0.253358 0.227710 H\n0.229076 0.196893 0.255038 H\n0.551403 0.221825 0.369381 H\n0.003375 0.164988 0.396763 H\n0.110000 0.137468 0.649871 H\n0.557626 0.079398 0.676662 H\n0.780454 0.132274 0.537745 H\n0.412727 0.489084 0.960492 C\n0.248535 0.634364 0.036572 C\n0.192939 0.413934 0.102086 C\n0.030777 0.585439 0.176054 C\n0.965362 0.376654 0.243647 C\n0.807049 0.551735 0.317260 C\n0.353300 0.482599 0.600347 C\n0.581506 0.520154 0.458826 C\n0.515963 0.311251 0.526381 C\n0.297547 0.261993 0.665805 C\n0.132920 0.407080 0.741883 C\n0.740124 0.345116 0.385220 C\n0.367819 0.663216 0.899046 O\n0.177734 0.232813 0.803306 O\n0.949798 0.691623 0.741629 O\n0.595630 0.204484 0.960761 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cd-H-O",
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"density_atomic": 0.12877577373793572,
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"volume_molar": 4.676454728398928,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
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"spacegroup": 2
}
]
}