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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1116",
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"results": [
{
"id": "jvasp-20140",
"created_at": "2022-09-04T14:37:32.693607Z",
"updated_at": "2022-09-04T14:37:32.693635Z",
"structure_string": "Si6 Mo10\n1.0\n4.643276 0.000000 1.672363\n2.321638 6.870356 0.836181\n-0.006451 0.000000 7.300065\nSi Mo\n6 10\ndirect\n0.832639 0.500000 0.834724 Si\n0.667363 0.165276 0.500000 Si\n0.332638 0.834725 0.500000 Si\n0.167363 0.500000 0.165275 Si\n0.750001 0.000000 -0.000000 Si\n0.250000 0.000000 -0.000000 Si\n0.275088 0.148190 0.301634 Mo\n0.724913 0.851811 0.698366 Mo\n0.423278 0.301634 0.851811 Mo\n0.576723 0.698366 0.148189 Mo\n0.923278 0.851811 0.301633 Mo\n0.224913 0.698366 0.851811 Mo\n0.775089 0.301634 0.148189 Mo\n0.076723 0.148190 0.698366 Mo\n0.750001 0.500000 0.500000 Mo\n0.250000 0.500000 0.500000 Mo\n",
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"formula_full": "Si6 Mo10",
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{
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"updated_at": "2022-09-04T14:38:33.096005Z",
"structure_string": "Ni4 Sb4 Se4\n1.0\n6.152967 0.000000 0.000000\n-0.000000 6.152967 0.000000\n0.000000 0.000000 6.152967\nNi Sb Se\n4 4 4\ndirect\n0.991785 0.991785 0.991785 Ni\n0.508216 0.008216 0.491784 Ni\n0.491784 0.508216 0.008216 Ni\n0.008216 0.491784 0.508216 Ni\n0.369871 0.130130 0.869871 Sb\n0.869871 0.369871 0.130130 Sb\n0.630130 0.630130 0.630130 Sb\n0.130130 0.869871 0.369871 Sb\n0.875468 0.124533 0.624533 Se\n0.124533 0.624533 0.875468 Se\n0.624533 0.875468 0.124533 Se\n0.375468 0.375468 0.375468 Se\n",
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"volume": 232.94519551561086,
"volume_molar": 11.690239639672745,
"formula_full": "Ni4 Sb4 Se4",
"formula_reduced": "NiSbSe",
"formula_anonymous": "ABC",
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},
{
"id": "jvasp-106840",
"created_at": "2022-09-04T14:36:49.669011Z",
"updated_at": "2022-09-04T14:36:49.669038Z",
"structure_string": "Ca4 Ga1 Sn3\n1.0\n4.374316 -0.000000 0.000000\n0.000000 4.681562 0.000000\n-0.000000 -0.000000 11.374914\nCa Ga Sn\n4 1 3\ndirect\n0.000000 0.000000 0.357392 Ca\n-0.000000 0.500000 0.869391 Ca\n0.500000 0.500000 0.131548 Ca\n0.500000 0.000000 0.637592 Ca\n0.000000 0.000000 0.082132 Ga\n-0.000000 0.500000 0.584752 Sn\n0.500000 0.500000 0.413412 Sn\n0.500000 0.000000 0.923780 Sn\n",
"nsites": 8,
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"elements": [
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"Ga",
"Sn"
],
"chemical_system": "Ca-Ga-Sn",
"density": 4.178495378547676,
"density_atomic": 0.03434321372762898,
"volume": 232.9426728507947,
"volume_molar": 17.53516956147645,
"formula_full": "Ca4 Ga1 Sn3",
"formula_reduced": "Ca4GaSn3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 25
},
{
"id": "jvasp-64715",
"created_at": "2022-09-04T14:35:42.221295Z",
"updated_at": "2022-09-04T14:35:42.221325Z",
"structure_string": "Ba4 Mo1 Cl1\n1.0\n0.000000 4.883512 4.883512\n4.883512 0.000000 4.883512\n4.883512 4.883512 0.000000\nBa Mo Cl\n4 1 1\ndirect\n0.122624 0.625791 0.625791 Ba\n0.625791 0.625791 0.625791 Ba\n0.625791 0.122624 0.625791 Ba\n0.625791 0.625791 0.122624 Ba\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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"Mo",
"Cl"
],
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"density": 4.852647139767155,
"density_atomic": 0.025758731787720156,
"volume": 232.9307222671713,
"volume_molar": 23.37902661368953,
"formula_full": "Ba4 Mo1 Cl1",
"formula_reduced": "Ba4MoCl",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-43315",
"created_at": "2022-09-04T14:35:55.699393Z",
"updated_at": "2022-09-04T14:35:55.699418Z",
"structure_string": "Li4 Ni4 Sn2 O12\n1.0\n5.150018 0.102134 0.000000\n-2.499768 4.503806 0.000000\n0.000000 0.000000 9.932264\nLi Ni Sn O\n4 4 2 12\ndirect\n0.135326 0.635326 0.750000 Li\n0.364674 0.864674 0.250000 Li\n0.635326 0.135326 0.750000 Li\n0.864674 0.364674 0.250000 Li\n0.162447 0.837554 0.500000 Ni\n0.337553 0.662447 0.000000 Ni\n0.662447 0.337553 0.000000 Ni\n0.837553 0.162446 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.538446 0.173239 0.390038 O\n0.852694 0.852694 0.400812 O\n0.326761 0.961555 0.890038 O\n0.647306 0.647306 0.900811 O\n0.352694 0.352694 0.099189 O\n0.038446 0.673240 0.109962 O\n0.461554 0.826761 0.609962 O\n0.173239 0.538446 0.390038 O\n0.961554 0.326760 0.890038 O\n0.826761 0.461554 0.609962 O\n0.147306 0.147306 0.599189 O\n0.673239 0.038445 0.109962 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.933249551875585,
"density_atomic": 0.09445646837534956,
"volume": 232.9115239898316,
"volume_molar": 6.3755726458767406,
"formula_full": "Li4 Ni4 Sn2 O12",
"formula_reduced": "Li2Ni2SnO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
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{
"id": "jvasp-38295",
"created_at": "2022-09-04T14:37:54.165296Z",
"updated_at": "2022-09-04T14:37:54.165312Z",
"structure_string": "Rb1 Sr3\n1.0\n-3.074548 3.074548 6.158841\n3.074548 -3.074548 6.158841\n3.074548 3.074548 -6.158841\nRb Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.499999 Sr\n0.250000 0.750000 0.499999 Sr\n0.500000 0.500000 0.000000 Sr\n",
"nsites": 4,
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"elements": [
"Rb",
"Sr"
],
"chemical_system": "Rb-Sr",
"density": 2.4837946963287933,
"density_atomic": 0.017176649449630526,
"volume": 232.87428737075618,
"volume_molar": 35.0600434482846,
"formula_full": "Rb1 Sr3",
"formula_reduced": "RbSr3",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-86175",
"created_at": "2022-09-04T14:35:57.870859Z",
"updated_at": "2022-09-04T14:35:57.870881Z",
"structure_string": "K2 W1 Cl6\n1.0\n5.980474 -0.000000 3.452828\n1.993492 5.638444 3.452828\n0.000000 -0.000000 6.905656\nK W Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.000000 0.000000 0.000000 W\n0.244561 0.755439 0.755440 Cl\n0.755439 0.244561 0.755440 Cl\n0.244561 0.244561 0.755440 Cl\n0.244561 0.755439 0.244562 Cl\n0.755439 0.755439 0.244562 Cl\n0.755439 0.244561 0.244561 Cl\n",
"nsites": 9,
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"elements": [
"K",
"W",
"Cl"
],
"chemical_system": "Cl-K-W",
"density": 3.3854660288915,
"density_atomic": 0.03864939417986802,
"volume": 232.8626409540977,
"volume_molar": 15.58146223967686,
"formula_full": "K2 W1 Cl6",
"formula_reduced": "K2WCl6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-86777",
"created_at": "2022-09-04T14:36:10.935999Z",
"updated_at": "2022-09-04T14:36:10.936018Z",
"structure_string": "K2 W1 Cl6\n1.0\n5.980474 -0.000000 3.452828\n1.993492 5.638444 3.452828\n-0.000000 -0.000000 6.905656\nK W Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.000000 0.000000 0.000000 W\n0.244561 0.755439 0.755440 Cl\n0.755439 0.244561 0.755440 Cl\n0.244561 0.244561 0.755440 Cl\n0.244561 0.755439 0.244562 Cl\n0.755439 0.755439 0.244562 Cl\n0.755439 0.244561 0.244561 Cl\n",
"nsites": 9,
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],
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"density": 3.3854660288915,
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"volume": 232.8626409540977,
"volume_molar": 15.58146223967686,
"formula_full": "K2 W1 Cl6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-110119",
"created_at": "2022-09-04T14:37:59.950639Z",
"updated_at": "2022-09-04T14:37:59.950671Z",
"structure_string": "Zn4 Fe1 Se5\n1.0\n4.008196 0.001508 16.186967\n1.975559 3.487522 16.186967\n0.002587 0.001508 16.675836\nZn Fe Se\n4 1 5\ndirect\n0.399741 0.399740 0.399740 Zn\n0.800013 0.800012 0.800011 Zn\n0.200221 0.200220 0.200220 Zn\n0.600467 0.600466 0.600465 Zn\n-0.000314 -0.000314 -0.000314 Fe\n0.049119 0.049119 0.049119 Se\n0.449809 0.449809 0.449808 Se\n0.850041 0.850040 0.850038 Se\n0.250256 0.250256 0.250256 Se\n0.650654 0.650654 0.650652 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.079303261685546,
"density_atomic": 0.04294411786242807,
"volume": 232.8607617936199,
"volume_molar": 14.023202850020093,
"formula_full": "Zn4 Fe1 Se5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 160
},
{
"id": "jvasp-27515",
"created_at": "2022-09-04T14:36:37.977007Z",
"updated_at": "2022-09-04T14:36:37.977034Z",
"structure_string": "Na2 Be8 Sb2 O14\n1.0\n2.742216 -4.749657 0.000000\n2.742216 4.749657 0.000000\n0.000000 0.000000 8.939261\nNa Be Sb O\n2 8 2 14\ndirect\n0.666668 0.333334 0.874060 Na\n0.333334 0.666668 0.374060 Na\n0.331146 0.165573 0.186652 Be\n0.000000 0.000000 0.439211 Be\n0.000000 0.000000 0.939211 Be\n0.834429 0.668855 0.186652 Be\n0.668855 0.834429 0.686652 Be\n0.165573 0.331146 0.686652 Be\n0.834429 0.165573 0.186652 Be\n0.165573 0.834429 0.686652 Be\n0.666668 0.333334 0.499553 Sb\n0.333334 0.666668 0.999553 Sb\n0.505018 0.010035 0.129130 O\n0.505018 0.494983 0.129130 O\n0.494984 0.989966 0.629130 O\n0.010035 0.505018 0.629130 O\n0.989966 0.494984 0.129130 O\n0.494983 0.505018 0.629130 O\n0.321465 0.160733 0.371080 O\n0.160733 0.321465 0.871080 O\n0.678536 0.839269 0.871080 O\n0.000000 0.000000 0.124586 O\n0.000000 0.000000 0.624586 O\n0.160733 0.839268 0.871080 O\n0.839268 0.160733 0.371080 O\n0.839269 0.678536 0.371080 O\n",
"nsites": 26,
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],
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"density_atomic": 0.11165491014153694,
"volume": 232.86033697077593,
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"formula_full": "Na2 Be8 Sb2 O14",
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"formula_anonymous": "ABC4D7",
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"spacegroup": 186
},
{
"id": "jvasp-40687",
"created_at": "2022-09-04T14:38:03.431256Z",
"updated_at": "2022-09-04T14:38:03.431280Z",
"structure_string": "Cr2 Co6 O16\n1.0\n5.608718 0.000082 -0.000107\n-2.804288 4.857206 0.000203\n0.000205 -0.000375 8.547177\nCr Co O\n2 6 16\ndirect\n0.333386 0.666698 0.500174 Cr\n0.666609 0.333311 0.000174 Cr\n0.168088 0.831823 0.210811 Co\n0.168086 0.336277 0.210807 Co\n0.663627 0.831823 0.210797 Co\n0.336372 0.168197 0.710797 Co\n0.831912 0.663734 0.710812 Co\n0.831915 0.168193 0.710807 Co\n0.827797 0.655688 0.097885 O\n0.666741 0.333378 0.599549 O\n0.522317 0.044555 0.838479 O\n0.522315 0.477782 0.838485 O\n0.655781 0.827900 0.597856 O\n0.344221 0.172118 0.097857 O\n0.477686 0.522240 0.338478 O\n-0.000074 -0.000025 0.316624 O\n0.172204 0.344331 0.597883 O\n0.000075 0.000049 0.816625 O\n0.955499 0.477760 0.838506 O\n0.333257 0.666634 0.099549 O\n0.044500 0.522263 0.338506 O\n0.172203 0.827893 0.597886 O\n0.477684 0.955465 0.338485 O\n0.827798 0.172125 0.097883 O\n",
"nsites": 24,
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"volume": 232.8501337919726,
"volume_molar": 5.842734507000382,
"formula_full": "Cr2 Co6 O16",
"formula_reduced": "CrCo3O8",
"formula_anonymous": "AB3C8",
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"spacegroup": 186
},
{
"id": "jvasp-85532",
"created_at": "2022-09-04T14:36:17.402604Z",
"updated_at": "2022-09-04T14:36:17.402632Z",
"structure_string": "Fe3 Pb4 Cl1 O8\n1.0\n3.925689 0.000022 -0.000217\n0.000029 3.925761 0.000080\n0.000784 -0.000849 15.108706\nFe Pb Cl O\n3 4 1 8\ndirect\n0.500062 0.500013 0.871737 Fe\n0.499969 0.499933 0.366124 Fe\n0.499983 0.500032 0.618931 Fe\n0.000283 0.999704 0.736160 Pb\n0.999942 0.999949 0.242723 Pb\n0.000165 0.999638 0.501675 Pb\n0.000043 0.000060 -0.004852 Pb\n0.499973 0.500030 0.118989 Cl\n0.499867 0.000080 0.618931 O\n0.499908 0.500161 0.747057 O\n0.000036 0.500065 0.900228 O\n0.499902 0.500136 0.490807 O\n0.499936 0.999960 0.337667 O\n-0.000049 0.500204 0.618931 O\n0.999952 0.499981 0.337666 O\n0.500025 0.000048 0.900228 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cl-Fe-O-Pb",
"density": 8.271016583192743,
"density_atomic": 0.06871522347900048,
"volume": 232.84505514108724,
"volume_molar": 8.763910608309931,
"formula_full": "Fe3 Pb4 Cl1 O8",
"formula_reduced": "Fe3Pb4ClO8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.3105607404687496,
"spacegroup": 123
}
]
}