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{
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{
"id": "jvasp-21680",
"created_at": "2022-09-04T14:38:31.386177Z",
"updated_at": "2022-09-04T14:38:31.386197Z",
"structure_string": "Ca6 Hg4\n1.0\n8.503955 -0.000000 0.000000\n-0.000000 8.503955 0.000000\n-0.000000 -0.000000 4.114879\nCa Hg\n6 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.654060 0.154061 0.500000 Ca\n0.154061 0.345939 0.500000 Ca\n0.845939 0.654060 0.500000 Ca\n0.345939 0.845939 0.500000 Ca\n0.855936 0.355936 0.000000 Hg\n0.355936 0.144063 0.000000 Hg\n0.644063 0.855936 0.000000 Hg\n0.144063 0.644063 0.000000 Hg\n",
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"elements": [
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"density": 5.81919358681838,
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"formula_full": "Ca6 Hg4",
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"spacegroup": 127
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{
"id": "jvasp-16466",
"created_at": "2022-09-04T14:38:12.595919Z",
"updated_at": "2022-09-04T14:38:12.595942Z",
"structure_string": "Ca1 Hg2\n1.0\n2.493429 -4.318746 -0.000000\n2.493429 4.318746 0.000000\n0.000000 -0.000000 3.540799\nCa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ca-Hg",
"density": 9.608503470726427,
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"volume": 76.25809260329973,
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"formula_full": "Ca1 Hg2",
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{
"id": "jvasp-40907",
"created_at": "2022-09-04T14:37:39.915864Z",
"updated_at": "2022-09-04T14:37:39.915888Z",
"structure_string": "Ca2 Hg6\n1.0\n3.340613 -5.786111 0.000000\n3.340613 5.786111 0.000000\n-0.000000 0.000000 5.165777\nCa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.750000 Ca\n0.835174 0.670348 0.750000 Hg\n0.835174 0.164825 0.750000 Hg\n0.329651 0.164825 0.750000 Hg\n0.164825 0.329651 0.250000 Hg\n0.164825 0.835174 0.250000 Hg\n0.670348 0.835174 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Hg",
"density": 10.674135407137607,
"density_atomic": 0.040060042835871904,
"volume": 199.70023578797506,
"volume_molar": 15.032786621504693,
"formula_full": "Ca2 Hg6",
"formula_reduced": "CaHg3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-16465",
"created_at": "2022-09-04T14:38:14.839951Z",
"updated_at": "2022-09-04T14:38:14.839974Z",
"structure_string": "Ca1 Hg1\n1.0\n3.750670 0.000000 -0.000000\n0.000000 3.750670 -0.000000\n0.000000 0.000000 3.750670\nCa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg",
"density": 7.57427174025545,
"density_atomic": 0.03790560489144504,
"volume": 52.76264567542576,
"volume_molar": 15.88720395637096,
"formula_full": "Ca1 Hg1",
"formula_reduced": "CaHg",
"formula_anonymous": "AB",
"energy_above_hull": 0.2837259677419354,
"spacegroup": 221
},
{
"id": "jvasp-96916",
"created_at": "2022-09-04T14:36:49.325642Z",
"updated_at": "2022-09-04T14:36:49.325656Z",
"structure_string": "Ca3 Hg33\n1.0\n9.935092 -0.000000 0.000000\n0.000000 9.935092 0.000000\n0.000000 0.000000 9.935092\nCa Hg\n3 33\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.657380 0.000000 0.657380 Hg\n0.342619 0.657380 0.000000 Hg\n0.000000 0.657380 0.657380 Hg\n0.500000 0.263515 0.263515 Hg\n0.500000 0.736485 0.263515 Hg\n0.500000 0.263515 0.736485 Hg\n0.736485 0.263515 0.500000 Hg\n0.342619 0.000000 0.657380 Hg\n0.736485 0.500000 0.263515 Hg\n0.263515 0.500000 0.263515 Hg\n0.736485 0.736485 0.500000 Hg\n0.263515 0.500000 0.736485 Hg\n0.736485 0.500000 0.736485 Hg\n0.263515 0.263515 0.500000 Hg\n0.657380 0.657380 0.000000 Hg\n0.657380 0.000000 0.342619 Hg\n0.263515 0.736485 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.152416 0.152416 0.152416 Hg\n0.152416 0.847584 0.152416 Hg\n0.152416 0.152416 0.847584 Hg\n0.847584 0.152416 0.152416 Hg\n0.847584 0.847584 0.152416 Hg\n0.342619 0.000000 0.342619 Hg\n0.152416 0.847584 0.847584 Hg\n0.847584 0.847584 0.847584 Hg\n0.000000 0.342619 0.342619 Hg\n0.000000 0.657380 0.342619 Hg\n0.000000 0.342619 0.657380 Hg\n0.342619 0.342619 0.000000 Hg\n0.657380 0.342619 0.000000 Hg\n0.847584 0.152416 0.847584 Hg\n0.500000 0.736485 0.736485 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Hg",
"density": 11.412327903289455,
"density_atomic": 0.03671020599775403,
"volume": 980.65371799337,
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"formula_full": "Ca3 Hg33",
"formula_reduced": "CaHg11",
"formula_anonymous": "AB11",
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"spacegroup": 221
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{
"id": "jvasp-90742",
"created_at": "2022-09-04T14:35:52.340893Z",
"updated_at": "2022-09-04T14:35:52.340921Z",
"structure_string": "Ca2 Hg6\n1.0\n0.000000 0.000000 -5.166216\n-3.341101 -5.785284 -0.000000\n-3.341101 5.785284 0.000000\nCa Hg\n2 6\ndirect\n0.750001 0.666651 0.333349 Ca\n0.250000 0.333349 0.666651 Ca\n0.750001 0.164821 0.329757 Hg\n0.750001 0.164766 0.835234 Hg\n0.750001 0.670243 0.835179 Hg\n0.250000 0.835179 0.670243 Hg\n0.250000 0.835234 0.164766 Hg\n0.250000 0.329757 0.164821 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg",
"density": 10.673194946411659,
"density_atomic": 0.04005651328565262,
"volume": 199.71783222743522,
"volume_molar": 15.03411122444599,
"formula_full": "Ca2 Hg6",
"formula_reduced": "CaHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2137258870967741,
"spacegroup": 194
},
{
"id": "jvasp-54988",
"created_at": "2022-09-04T14:37:11.735474Z",
"updated_at": "2022-09-04T14:37:11.735491Z",
"structure_string": "Ca12 Hg4\n1.0\n8.159607 0.000000 -2.884857\n-4.079803 7.066427 -2.884857\n-0.000000 -0.000000 8.654571\nCa Hg\n12 4\ndirect\n0.250000 0.500000 0.750000 Ca\n0.750001 0.500000 0.250000 Ca\n0.000000 0.250000 0.250000 Ca\n0.500000 0.250000 0.750000 Ca\n0.750000 0.000000 0.750000 Ca\n0.000000 0.750000 0.750000 Ca\n0.250000 0.000000 0.250000 Ca\n0.250000 0.250000 -0.000000 Ca\n0.250001 0.750000 0.500000 Ca\n0.500001 0.750000 0.250000 Ca\n0.750000 0.250000 0.500000 Ca\n0.750001 0.750000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ca",
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],
"chemical_system": "Ca-Hg",
"density": 4.270328395020197,
"density_atomic": 0.03206308592265365,
"volume": 499.0162219131709,
"volume_molar": 18.782162061778198,
"formula_full": "Ca12 Hg4",
"formula_reduced": "Ca3Hg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-109507",
"created_at": "2022-09-04T14:37:59.305766Z",
"updated_at": "2022-09-04T14:37:59.305800Z",
"structure_string": "Ca3 Ho1\n1.0\n5.301091 -0.000000 0.000000\n0.000000 5.301091 0.000000\n-0.000000 -0.000000 5.301091\nCa Ho\n3 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Ho"
],
"chemical_system": "Ca-Ho",
"density": 3.1786924048971867,
"density_atomic": 0.026851231741262756,
"volume": 148.96895749676654,
"volume_molar": 22.42780077289963,
"formula_full": "Ca3 Ho1",
"formula_reduced": "Ca3Ho",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0573767066666666,
"spacegroup": 221
},
{
"id": "jvasp-2065",
"created_at": "2022-09-04T14:36:47.320370Z",
"updated_at": "2022-09-04T14:36:47.320383Z",
"structure_string": "Ca1 I2\n1.0\n2.237539 -3.875531 0.000000\n2.237539 3.875531 0.000000\n-0.000000 0.000000 6.946718\nCa I\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.254921 I\n0.666667 0.333333 0.745079 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"I"
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"density": 4.050586311366502,
"density_atomic": 0.024900597082682243,
"volume": 120.47903871696421,
"volume_molar": 24.18472432610161,
"formula_full": "Ca1 I2",
"formula_reduced": "CaI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-17994",
"created_at": "2022-09-04T14:37:27.275469Z",
"updated_at": "2022-09-04T14:37:27.275495Z",
"structure_string": "Ca4 In4\n1.0\n6.173487 0.349894 -2.406114\n-3.393111 5.406908 -1.809941\n0.219576 -0.349894 6.622168\nCa In\n4 4\ndirect\n0.500001 0.750000 0.250001 Ca\n0.500001 0.250000 0.750001 Ca\n0.000001 0.749998 0.749999 Ca\n0.000000 0.250003 0.250003 Ca\n0.500038 0.750019 0.750020 In\n0.000001 0.750019 0.249982 In\n0.000001 0.249982 0.750019 In\n0.499963 0.249981 0.249982 In\n",
"nsites": 8,
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"elements": [
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"density": 4.575527624839189,
"density_atomic": 0.035578028377198,
"volume": 224.85787900285138,
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"formula_full": "Ca4 In4",
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"spacegroup": 221
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{
"id": "jvasp-17761",
"created_at": "2022-09-04T14:37:29.404461Z",
"updated_at": "2022-09-04T14:37:29.404482Z",
"structure_string": "Ca3 In1\n1.0\n4.873581 -0.000000 2.813763\n1.624527 4.594856 2.813763\n0.000000 0.000000 5.627526\nCa In\n3 1\ndirect\n0.750000 0.750001 0.749999 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n",
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"elements": [
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"volume": 126.0194570444887,
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"formula_full": "Ca3 In1",
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{
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"created_at": "2022-09-04T14:38:30.170119Z",
"updated_at": "2022-09-04T14:38:30.170150Z",
"structure_string": "Ca2 In4\n1.0\n2.696336 -4.670190 0.000000\n2.696336 4.670190 0.000000\n0.000000 -0.000000 7.963121\nCa In\n2 4\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.439043 In\n0.333334 0.666668 0.560957 In\n0.333334 0.666668 0.939043 In\n0.666668 0.333334 0.060957 In\n",
"nsites": 6,
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}