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{
"id": "jvasp-100832",
"created_at": "2022-09-04T14:36:35.771230Z",
"updated_at": "2022-09-04T14:36:35.771263Z",
"structure_string": "Hg2 Te1 Se1\n1.0\n4.044485 0.009094 6.130060\n1.846798 3.598232 6.130060\n0.014852 0.009094 7.344064\nHg Te Se\n2 1 1\ndirect\n0.245117 0.245116 0.245117 Hg\n0.754884 0.754881 0.754885 Hg\n0.000000 0.000000 0.000000 Te\n0.500000 0.499999 0.500001 Se\n",
"nsites": 4,
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"Te",
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"density": 9.493167932444292,
"density_atomic": 0.03762740222282828,
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{
"id": "jvasp-105489",
"created_at": "2022-09-04T14:37:13.564523Z",
"updated_at": "2022-09-04T14:37:13.564545Z",
"structure_string": "Hg2 Te1 Se1\n1.0\n4.371359 0.003323 6.578300\n1.988854 3.892718 6.578300\n0.005425 0.003323 7.898277\nHg Te Se\n2 1 1\ndirect\n0.004755 0.004755 0.004755 Hg\n0.495569 0.495569 0.495571 Hg\n0.624058 0.624058 0.624060 Te\n0.125616 0.125616 0.125616 Se\n",
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{
"id": "jvasp-4349",
"created_at": "2022-09-04T14:36:45.508825Z",
"updated_at": "2022-09-04T14:36:45.508851Z",
"structure_string": "Hg2 Te2\n1.0\n4.334767 0.212056 0.000000\n-0.215318 4.334606 -0.000000\n0.000000 -0.000000 6.135155\nHg Te\n2 2\ndirect\n0.250147 0.749854 0.250000 Hg\n0.749853 0.250148 0.749999 Hg\n0.750131 0.249871 0.250000 Te\n0.249870 0.750131 0.749999 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
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"chemical_system": "Hg-Te",
"density": 9.432122522628596,
"density_atomic": 0.034615051961647283,
"volume": 115.55666605475307,
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"formula_full": "Hg2 Te2",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-19734",
"created_at": "2022-09-04T14:37:56.501556Z",
"updated_at": "2022-09-04T14:37:56.501575Z",
"structure_string": "Hg2 Te2\n1.0\n4.334767 0.212056 0.000000\n-0.215318 4.334606 0.000000\n0.000000 -0.000000 6.135154\nHg Te\n2 2\ndirect\n0.250147 0.749854 0.250000 Hg\n0.749854 0.250148 0.750000 Hg\n0.750130 0.249871 0.250000 Te\n0.249870 0.750131 0.750000 Te\n",
"nsites": 4,
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"elements": [
"Hg",
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"chemical_system": "Hg-Te",
"density": 9.43212406001829,
"density_atomic": 0.03461505760373092,
"volume": 115.55664721958654,
"volume_molar": 17.397459882750322,
"formula_full": "Hg2 Te2",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0323549999999999,
"spacegroup": 225
},
{
"id": "jvasp-16348",
"created_at": "2022-09-04T14:38:28.089189Z",
"updated_at": "2022-09-04T14:38:28.089226Z",
"structure_string": "Hg3\n1.0\n2.755199 -4.772143 -0.000000\n2.755199 4.772143 -0.000000\n-0.000000 -0.000000 3.241162\nHg\n3\ndirect\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Hg"
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"chemical_system": "Hg",
"density": 11.724179936903091,
"density_atomic": 0.03519849538860253,
"volume": 85.23091589225763,
"volume_molar": 17.109085753563214,
"formula_full": "Hg3",
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"formula_anonymous": "A",
"energy_above_hull": 0.2447946,
"spacegroup": 191
},
{
"id": "jvasp-25235",
"created_at": "2022-09-04T14:38:30.672186Z",
"updated_at": "2022-09-04T14:38:30.672224Z",
"structure_string": "Hg3\n1.0\n3.438907 -0.001811 0.640082\n1.680564 3.021533 0.524536\n0.212277 0.447468 8.547903\nHg\n3\ndirect\n0.221895 0.222216 0.335329 Hg\n0.778106 0.777784 0.664671 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 1,
"elements": [
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"chemical_system": "Hg",
"density": 11.341241185401797,
"density_atomic": 0.03404883136507374,
"volume": 88.10875086530311,
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"formula_full": "Hg3",
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"formula_anonymous": "A",
"energy_above_hull": 0.2415346,
"spacegroup": 166
},
{
"id": "jvasp-25081",
"created_at": "2022-09-04T14:37:53.656329Z",
"updated_at": "2022-09-04T14:37:53.656356Z",
"structure_string": "Hg3\n1.0\n5.510397 0.000000 0.000000\n-2.755199 4.772144 0.000000\n0.000000 -0.000000 3.241162\nHg\n3\ndirect\n0.333333 0.666666 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Hg",
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"volume": 85.23091828505845,
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"formula_full": "Hg3",
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"spacegroup": 191
},
{
"id": "jvasp-39158",
"created_at": "2022-09-04T14:37:45.275857Z",
"updated_at": "2022-09-04T14:37:45.275875Z",
"structure_string": "Hg3 As1\n1.0\n-2.078608 2.078608 5.668814\n2.078608 -2.078608 5.668814\n2.078608 2.078608 -5.668814\nHg As\n3 1\ndirect\n0.749998 0.250000 0.499998 Hg\n0.250000 0.749998 0.499998 Hg\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"As"
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"chemical_system": "As-Hg",
"density": 11.469447430959553,
"density_atomic": 0.04082842281034855,
"volume": 97.97096543700293,
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"formula_full": "Hg3 As1",
"formula_reduced": "Hg3As",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-39149",
"created_at": "2022-09-04T14:37:57.884783Z",
"updated_at": "2022-09-04T14:37:57.884800Z",
"structure_string": "Hg3 Au1\n1.0\n4.490935 0.000000 0.000000\n-0.000000 4.490935 -0.000000\n-0.000000 0.000000 4.490935\nHg Au\n3 1\ndirect\n0.000000 0.500001 0.500001 Hg\n0.500001 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Hg",
"density": 14.643414573985122,
"density_atomic": 0.04416209660336641,
"volume": 90.57540985712816,
"volume_molar": 13.636446688857932,
"formula_full": "Hg3 Au1",
"formula_reduced": "Hg3Au",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0062774999999999,
"spacegroup": 221
},
{
"id": "jvasp-37647",
"created_at": "2022-09-04T14:38:04.506511Z",
"updated_at": "2022-09-04T14:38:04.506541Z",
"structure_string": "Hg3 Bi1\n1.0\n4.746581 0.000000 0.000000\n0.000000 4.746581 0.000000\n0.000000 -0.000000 4.746581\nHg Bi\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg",
"density": 12.589068007739504,
"density_atomic": 0.03740393571487327,
"volume": 106.94061797377765,
"volume_molar": 16.100286359986875,
"formula_full": "Hg3 Bi1",
"formula_reduced": "Hg3Bi",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0002325,
"spacegroup": 221
},
{
"id": "jvasp-29673",
"created_at": "2022-09-04T14:36:42.512925Z",
"updated_at": "2022-09-04T14:36:42.512952Z",
"structure_string": "Hg3 Br6\n1.0\n7.098200 0.000001 0.000000\n-3.549101 6.147222 0.000000\n0.000000 -0.000000 6.194502\nHg Br\n3 6\ndirect\n0.333333 0.666667 0.478699 Hg\n0.000000 0.000000 0.477472 Hg\n0.666667 0.333333 0.476869 Hg\n0.000388 0.333596 0.218298 Br\n0.999622 0.666532 0.737055 Br\n0.333468 0.333089 0.737055 Br\n0.333208 0.999612 0.218298 Br\n0.666911 0.000378 0.737055 Br\n0.666404 0.666792 0.218298 Br\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Hg",
"Br"
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"chemical_system": "Br-Hg",
"density": 6.642310332136105,
"density_atomic": 0.03329729449570983,
"volume": 270.2922305342135,
"volume_molar": 18.085976206793376,
"formula_full": "Hg3 Br6",
"formula_reduced": "HgBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0040033333333333,
"spacegroup": 164
},
{
"id": "jvasp-39245",
"created_at": "2022-09-04T14:37:47.401189Z",
"updated_at": "2022-09-04T14:37:47.401216Z",
"structure_string": "Hg3 C1\n1.0\n4.294985 0.000000 0.000000\n0.000000 4.294985 0.000000\n-0.000000 -0.000000 4.294985\nHg C\n3 1\ndirect\n0.000000 0.500001 0.500001 Hg\n0.500001 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"chemical_system": "C-Hg",
"density": 12.864039690189024,
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"volume": 79.2291422617741,
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"formula_full": "Hg3 C1",
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]
}