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{
"id": "jvasp-39907",
"created_at": "2022-09-04T14:37:42.164277Z",
"updated_at": "2022-09-04T14:37:42.164302Z",
"structure_string": "Yb1 Sm1 Zn2\n1.0\n-0.000000 3.588355 3.588355\n3.588355 -0.000000 3.588355\n3.588355 3.588355 0.000000\nYb Sm Zn\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Yb\n0.249999 0.249999 0.249999 Sm\n0.000000 0.000000 0.000000 Zn\n0.499999 0.499999 0.499999 Zn\n",
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"volume": 92.40941073187567,
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{
"id": "jvasp-16480",
"created_at": "2022-09-04T14:37:53.058628Z",
"updated_at": "2022-09-04T14:37:53.058653Z",
"structure_string": "Nb1 Cd3\n1.0\n4.298708 -0.000000 -0.000000\n0.000000 4.298708 0.000000\n-0.000000 -0.000000 4.298708\nNb Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"volume": 79.43535429134894,
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"formula_full": "Nb1 Cd3",
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"spacegroup": 221
},
{
"id": "jvasp-104810",
"created_at": "2022-09-04T14:36:55.739474Z",
"updated_at": "2022-09-04T14:36:55.739501Z",
"structure_string": "K2 La1 Cu1 Cl6\n1.0\n6.419915 -0.000000 3.706540\n2.139972 6.052754 3.706540\n-0.000000 -0.000000 7.413080\nK La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.738245 0.261755 0.261755 Cl\n0.261756 0.261755 0.738245 Cl\n0.261756 0.738244 0.738245 Cl\n0.261756 0.738244 0.261756 Cl\n0.738245 0.261755 0.738244 Cl\n0.738245 0.738244 0.261755 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"La",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-La",
"density": 2.844051051216197,
"density_atomic": 0.03471514724344284,
"volume": 288.0586946635765,
"volume_molar": 17.347300064059183,
"formula_full": "K2 La1 Cu1 Cl6",
"formula_reduced": "K2LaCuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41362",
"created_at": "2022-09-04T14:37:42.636333Z",
"updated_at": "2022-09-04T14:37:42.636352Z",
"structure_string": "Ca2 Cd1 Pb1\n1.0\n0.000000 3.842989 3.842989\n3.842989 -0.000000 3.842989\n3.842989 3.842989 0.000000\nCa Cd Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 4,
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"elements": [
"Ca",
"Cd",
"Pb"
],
"chemical_system": "Ca-Cd-Pb",
"density": 5.848151554374499,
"density_atomic": 0.03523891852846958,
"volume": 113.51086148595603,
"volume_molar": 17.08945964143225,
"formula_full": "Ca2 Cd1 Pb1",
"formula_reduced": "Ca2CdPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-12533",
"created_at": "2022-09-04T14:38:34.991197Z",
"updated_at": "2022-09-04T14:38:34.991221Z",
"structure_string": "Rb2 Ni2 Cl6\n1.0\n3.448746 -5.973404 -0.000000\n3.448746 5.973404 -0.000000\n-0.000000 0.000000 5.868609\nRb Ni Cl\n2 2 6\ndirect\n0.666667 0.333334 0.250000 Rb\n0.333334 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.840364 0.680726 0.750000 Cl\n0.159638 0.840363 0.250000 Cl\n0.680726 0.840364 0.250000 Cl\n0.319275 0.159638 0.750000 Cl\n0.159638 0.319275 0.250000 Cl\n0.840363 0.159638 0.750000 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 3.440912062061013,
"density_atomic": 0.041357257394162704,
"volume": 241.79553070198102,
"volume_molar": 14.561267210262313,
"formula_full": "Rb2 Ni2 Cl6",
"formula_reduced": "RbNiCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-69256",
"created_at": "2022-09-04T14:36:03.108578Z",
"updated_at": "2022-09-04T14:36:03.108605Z",
"structure_string": "Ba2 Cd1 Sb1\n1.0\n0.000000 4.208159 4.208159\n4.208159 0.000000 4.208159\n4.208159 4.208159 -0.000000\nBa Cd Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.6690608798690665,
"density_atomic": 0.02683821165027582,
"volume": 149.04122719215874,
"volume_molar": 22.438681229857988,
"formula_full": "Ba2 Cd1 Sb1",
"formula_reduced": "Ba2CdSb",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-106905",
"created_at": "2022-09-04T14:36:53.512001Z",
"updated_at": "2022-09-04T14:36:53.512021Z",
"structure_string": "Na3 Sb1 Cl6\n1.0\n6.461020 -0.000000 3.730272\n2.153673 6.091508 3.730272\n-0.000000 -0.000000 7.460543\nNa Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750429 0.249571 0.249571 Cl\n0.249571 0.249571 0.750428 Cl\n0.249571 0.750429 0.750428 Cl\n0.249571 0.750429 0.249571 Cl\n0.750429 0.249571 0.750428 Cl\n0.750428 0.750429 0.249571 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 2.2816003623201415,
"density_atomic": 0.034056785800033816,
"volume": 293.62723947924854,
"volume_molar": 17.682645671142637,
"formula_full": "Na3 Sb1 Cl6",
"formula_reduced": "Na3SbCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41206",
"created_at": "2022-09-04T14:37:35.780058Z",
"updated_at": "2022-09-04T14:37:35.780090Z",
"structure_string": "Ca1 Ac1 Zn2\n1.0\n0.000044 3.797330 3.797330\n3.797330 0.000044 3.797330\n3.797330 3.797330 0.000044\nCa Ac Zn\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Ca\n0.250000 0.250000 0.250000 Ac\n0.000010 0.000010 0.000010 Zn\n0.499989 0.499989 0.499989 Zn\n",
"nsites": 4,
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"elements": [
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"Ac",
"Zn"
],
"chemical_system": "Ac-Ca-Zn",
"density": 6.033387266852546,
"density_atomic": 0.036526034333729356,
"volume": 109.51093029845474,
"volume_molar": 16.48725592539608,
"formula_full": "Ca1 Ac1 Zn2",
"formula_reduced": "CaAcZn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-22539",
"created_at": "2022-09-04T14:37:18.746972Z",
"updated_at": "2022-09-04T14:37:18.747006Z",
"structure_string": "K2 Mg1 F4\n1.0\n3.814943 0.000000 -1.102900\n-0.318849 3.801594 -1.102900\n0.003864 0.004202 7.162778\nK Mg F\n2 1 4\ndirect\n0.648432 0.648432 0.296866 K\n0.351566 0.351566 0.703134 K\n0.000000 0.000000 0.000000 Mg\n-0.000000 0.499999 -0.000000 F\n0.500000 -0.000000 -0.000000 F\n0.846757 0.846758 0.693519 F\n0.153240 0.153241 0.306481 F\n",
"nsites": 7,
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"elements": [
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"Mg",
"F"
],
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"density": 2.852282874252607,
"density_atomic": 0.06736199859257946,
"volume": 103.91615667963738,
"volume_molar": 8.939967468042722,
"formula_full": "K2 Mg1 F4",
"formula_reduced": "K2MgF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-23862",
"created_at": "2022-09-04T14:37:43.311826Z",
"updated_at": "2022-09-04T14:37:43.311846Z",
"structure_string": "Na1 Cl1\n1.0\n3.436096 -0.000000 1.983832\n1.145365 3.239583 1.983832\n-0.000000 -0.000000 3.967662\nNa Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500000 0.499999 Cl\n",
"nsites": 2,
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"elements": [
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],
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"density_atomic": 0.04528359810490891,
"volume": 44.16610171670949,
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"formula_full": "Na1 Cl1",
"formula_reduced": "NaCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-106497",
"created_at": "2022-09-04T14:36:47.540726Z",
"updated_at": "2022-09-04T14:36:47.540745Z",
"structure_string": "Ca1 Mg1 Cd2\n1.0\n4.448638 -0.000000 2.568422\n1.482879 4.194216 2.568422\n-0.000000 -0.000000 5.136844\nCa Mg Cd\n1 1 2\ndirect\n0.500000 0.500001 0.499999 Ca\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750001 0.749998 Cd\n0.250000 0.250000 0.249999 Cd\n",
"nsites": 4,
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"formula_full": "Ca1 Mg1 Cd2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-107179",
"created_at": "2022-09-04T14:36:52.772147Z",
"updated_at": "2022-09-04T14:36:52.772173Z",
"structure_string": "K2 Hg1 Au1\n1.0\n4.922495 0.000000 2.842004\n1.640832 4.640973 2.842004\n0.000000 0.000000 5.684007\nK Hg Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hg\n0.499999 0.500000 0.500000 Au\n",
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"volume": 129.85208566348203,
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"formula_full": "K2 Hg1 Au1",
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"formula_anonymous": "ABC2",
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}
]
}