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{
"id": "jvasp-120082",
"created_at": "2022-09-04T14:38:38.249138Z",
"updated_at": "2022-09-04T14:38:38.249160Z",
"structure_string": "In1 Ge1 Cl3\n1.0\n3.853753 -3.660071 -0.024156\n3.853753 3.660071 -0.024156\n-0.335780 0.000000 5.303332\nIn Ge Cl\n1 1 3\ndirect\n0.931029 0.931029 0.053838 In\n0.490549 0.490549 0.495955 Ge\n0.027451 0.521623 0.465515 Cl\n0.521436 0.521436 0.959317 Cl\n0.521623 0.027451 0.465515 Cl\n",
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"elements": [
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{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
"nsites": 12,
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"volume": 347.10137849334063,
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"formula_full": "K2 Hg2 Br6 O2",
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"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-119032",
"created_at": "2022-09-04T14:38:32.969620Z",
"updated_at": "2022-09-04T14:38:32.969650Z",
"structure_string": "Nd4 Zn10 Sn2\n1.0\n8.580817 -0.018894 0.000000\n-7.414242 4.319698 0.000000\n0.000000 -0.000000 9.061992\nNd Zn Sn\n4 10 2\ndirect\n0.205020 0.794981 0.250000 Nd\n0.794982 0.205020 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.814570 0.185432 0.391741 Zn\n0.185432 0.814570 0.608259 Zn\n0.814570 0.185432 0.108259 Zn\n0.185432 0.814570 0.891740 Zn\n0.656510 0.343492 0.483384 Zn\n0.343492 0.656510 0.516616 Zn\n0.656510 0.343492 0.016616 Zn\n0.343492 0.656510 0.983384 Zn\n0.394471 0.605531 0.250000 Zn\n0.605531 0.394471 0.750000 Zn\n0.554365 0.445637 0.250000 Sn\n0.445637 0.554365 0.750000 Sn\n",
"nsites": 16,
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"elements": [
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"Zn",
"Sn"
],
"chemical_system": "Nd-Sn-Zn",
"density": 7.287109077571047,
"density_atomic": 0.04781440006730449,
"volume": 334.6272248000202,
"volume_molar": 12.594826561711777,
"formula_full": "Nd4 Zn10 Sn2",
"formula_reduced": "Nd2Zn5Sn",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-110806",
"created_at": "2022-09-04T14:38:37.991508Z",
"updated_at": "2022-09-04T14:38:37.991517Z",
"structure_string": "K3 Mg1\n1.0\n5.927941 -0.000000 0.000000\n0.000000 5.927941 0.000000\n0.000000 0.000000 5.927941\nK Mg\n3 1\ndirect\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "K-Mg",
"density": 1.128756921889042,
"density_atomic": 0.019202084379407663,
"volume": 208.31071882433787,
"volume_molar": 31.361911764423606,
"formula_full": "K3 Mg1",
"formula_reduced": "K3Mg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-114772",
"created_at": "2022-09-04T14:38:43.597795Z",
"updated_at": "2022-09-04T14:38:43.597830Z",
"structure_string": "Na3 Cl1 O1\n1.0\n4.481476 -0.000000 0.000000\n-0.000000 4.481476 -0.000000\n0.000000 -0.000000 4.481476\nNa Cl O\n3 1 1\ndirect\n0.500001 0.000000 0.000000 Na\n0.000000 0.000000 0.500001 Na\n0.000000 0.500001 0.000000 Na\n0.500001 0.500001 0.500001 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Na-O",
"density": 2.2217268047741623,
"density_atomic": 0.05555290567301895,
"volume": 90.00429301447701,
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"formula_full": "Na3 Cl1 O1",
"formula_reduced": "Na3ClO",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-118213",
"created_at": "2022-09-04T14:38:37.485972Z",
"updated_at": "2022-09-04T14:38:37.485982Z",
"structure_string": "Cu1 F1\n1.0\n2.815246 -0.124782 0.310680\n1.293064 -2.507788 0.135298\n-0.046345 -1.808401 -3.546803\nCu F\n1 1\ndirect\n0.955563 0.000646 0.002303 Cu\n0.455787 0.500059 0.502264 F\n",
"nsites": 2,
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"elements": [
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"F"
],
"chemical_system": "Cu-F",
"density": 5.618633439944921,
"density_atomic": 0.08198303011265673,
"volume": 24.3952925044574,
"volume_molar": 7.345594267160769,
"formula_full": "Cu1 F1",
"formula_reduced": "CuF",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-111060",
"created_at": "2022-09-04T14:38:38.056425Z",
"updated_at": "2022-09-04T14:38:38.056458Z",
"structure_string": "Ga1 Ag3\n1.0\n2.951807 -0.000000 0.000000\n-1.475903 2.556340 0.000000\n0.000000 -0.000000 9.271961\nGa Ag\n1 3\ndirect\n0.666668 0.333333 -0.000000 Ga\n0.666668 0.333333 0.500000 Ag\n0.333334 0.666667 0.243899 Ag\n0.333334 0.666667 0.756100 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga",
"density": 9.335237027636875,
"density_atomic": 0.0571717941256307,
"volume": 69.96457013768541,
"volume_molar": 10.533412239550854,
"formula_full": "Ga1 Ag3",
"formula_reduced": "GaAg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-111073",
"created_at": "2022-09-04T14:38:38.080986Z",
"updated_at": "2022-09-04T14:38:38.081019Z",
"structure_string": "Cu1 Cl1\n1.0\n3.309618 0.020558 1.876201\n1.102660 3.120598 1.876201\n0.028877 0.020558 3.804321\nCu Cl\n1 1\ndirect\n0.991391 0.991392 0.991388 Cu\n0.241610 0.241611 0.241609 Cl\n",
"nsites": 2,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Cu",
"density": 4.220403204507479,
"density_atomic": 0.051345694744961624,
"volume": 38.95165913976172,
"volume_molar": 11.72861870875928,
"formula_full": "Cu1 Cl1",
"formula_reduced": "CuCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-110672",
"created_at": "2022-09-04T14:38:38.108582Z",
"updated_at": "2022-09-04T14:38:38.108603Z",
"structure_string": "K2 Al1 Ag1 Cl6\n1.0\n6.131031 -0.000000 3.539752\n2.043677 5.780391 3.539752\n-0.000000 -0.000000 7.079504\nK Al Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Ag\n0.766796 0.233204 0.233203 Cl\n0.233204 0.233204 0.766795 Cl\n0.233204 0.766796 0.766795 Cl\n0.233204 0.766796 0.233203 Cl\n0.766796 0.233204 0.766795 Cl\n0.766797 0.766796 0.233203 Cl\n",
"nsites": 10,
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"elements": [
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"Al",
"Ag",
"Cl"
],
"chemical_system": "Ag-Al-Cl-K",
"density": 2.8178950913864216,
"density_atomic": 0.0398571682844705,
"volume": 250.8958972857158,
"volume_molar": 15.109304095610824,
"formula_full": "K2 Al1 Ag1 Cl6",
"formula_reduced": "K2AlAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-111305",
"created_at": "2022-09-04T14:38:44.001327Z",
"updated_at": "2022-09-04T14:38:44.001350Z",
"structure_string": "Yb1 Tm1 Zn2\n1.0\n4.312445 -0.000000 2.489791\n1.437482 4.065812 2.489791\n-0.000000 -0.000000 4.979583\nYb Tm Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.499999 Tm\n0.250000 0.250000 0.250000 Zn\n0.750001 0.750000 0.749999 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.99198495431392,
"density_atomic": 0.04581378286701808,
"volume": 87.30996983180034,
"volume_molar": 13.14482320196138,
"formula_full": "Yb1 Tm1 Zn2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-112764",
"created_at": "2022-09-04T14:38:43.616542Z",
"updated_at": "2022-09-04T14:38:43.616550Z",
"structure_string": "Mg2 Co2 F10\n1.0\n4.786126 0.008383 1.759759\n1.001834 4.680107 1.759759\n-0.023392 -0.018948 7.053535\nMg Co F\n2 2 10\ndirect\n0.534566 0.465434 0.750000 Mg\n0.465435 0.534565 0.250000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 -0.000000 0.500000 Co\n0.102090 0.897910 0.250000 F\n0.897910 0.102090 0.749999 F\n0.199851 0.285130 0.367184 F\n0.714870 0.800150 0.132816 F\n0.722582 0.327452 0.032464 F\n0.672548 0.277418 0.467536 F\n0.277418 0.672547 0.967535 F\n0.327452 0.722582 0.532464 F\n0.285130 0.199850 0.867184 F\n0.800150 0.714870 0.632815 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.7402586590311375,
"density_atomic": 0.08846454707891699,
"volume": 158.25548722372312,
"volume_molar": 6.807405857883159,
"formula_full": "Mg2 Co2 F10",
"formula_reduced": "MgCoF5",
"formula_anonymous": "ABC5",
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},
{
"id": "jvasp-110701",
"created_at": "2022-09-04T14:38:37.417871Z",
"updated_at": "2022-09-04T14:38:37.417885Z",
"structure_string": "Rb2 Sb1 Au1 Br6\n1.0\n6.832795 -0.000000 3.944916\n2.277598 6.442021 3.944916\n-0.000000 -0.000000 7.889832\nRb Sb Au Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500001 0.500000 0.500000 Au\n0.748290 0.251710 0.251711 Br\n0.251711 0.251710 0.748290 Br\n0.251711 0.748290 0.748290 Br\n0.251711 0.748290 0.251711 Br\n0.748290 0.251710 0.748290 Br\n0.748290 0.748290 0.251711 Br\n",
"nsites": 10,
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],
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"density": 4.6336498204150285,
"density_atomic": 0.028794644226040153,
"volume": 347.28680519541194,
"volume_molar": 20.9141002497747,
"formula_full": "Rb2 Sb1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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}
]
}