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{
"id": "jvasp-117798",
"created_at": "2022-09-04T14:38:48.585582Z",
"updated_at": "2022-09-04T14:38:48.585601Z",
"structure_string": "I1 Br3\n1.0\n5.822527 -0.632427 -0.213850\n4.891228 -4.552760 0.982686\n-0.174135 1.406470 -6.701782\nI Br\n1 3\ndirect\n0.138656 0.559634 0.528508 I\n0.746153 0.164438 0.935176 Br\n0.392374 0.699832 0.292265 Br\n0.926496 0.428119 0.729745 Br\n",
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{
"id": "jvasp-33867",
"created_at": "2022-09-04T14:38:34.400234Z",
"updated_at": "2022-09-04T14:38:34.400269Z",
"structure_string": "Ho2 Br6\n1.0\n9.574858 -0.000000 -0.000000\n-4.787428 8.292070 0.000000\n0.000000 0.000000 3.720998\nHo Br\n2 6\ndirect\n0.333334 0.666667 0.750000 Ho\n0.666667 0.333334 0.250001 Ho\n0.206773 0.413546 0.250001 Br\n0.586454 0.793227 0.250001 Br\n0.206774 0.793227 0.250001 Br\n0.793226 0.586454 0.750000 Br\n0.413547 0.206775 0.750000 Br\n0.793227 0.206775 0.750000 Br\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Br-Ho",
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{
"id": "jvasp-64217",
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"updated_at": "2022-09-04T14:36:11.202476Z",
"structure_string": "Ba2 Tl1 Cr1\n1.0\n-0.000000 4.195673 4.195673\n4.195673 -0.000000 4.195673\n4.195673 4.195673 -0.000000\nBa Tl Cr\n2 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"elements": [
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"Tl",
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],
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"density": 5.969473658174447,
"density_atomic": 0.027078530762895035,
"volume": 147.7185019757826,
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"formula_full": "Ba2 Tl1 Cr1",
"formula_reduced": "Ba2TlCr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-24841",
"created_at": "2022-09-04T14:37:37.139226Z",
"updated_at": "2022-09-04T14:37:37.139248Z",
"structure_string": "Y6 Os1 I10\n1.0\n7.622901 -0.046928 -0.048082\n-2.456378 9.246769 -0.077539\n-1.167517 -3.261524 8.962585\nY Os I\n6 1 10\ndirect\n0.113671 0.038814 0.754472 Y\n0.886328 0.961186 0.245528 Y\n0.973297 0.287990 0.086646 Y\n0.026703 0.712011 0.913355 Y\n0.359840 0.131035 0.170990 Y\n0.640160 0.868965 0.829011 Y\n0.000000 0.000000 0.000000 Os\n0.548565 0.187627 0.906768 I\n0.451434 0.812373 0.093233 I\n0.910962 0.628617 0.184372 I\n0.089038 0.371384 0.815628 I\n0.634580 0.536547 0.722841 I\n0.271181 0.090226 0.466000 I\n0.795548 0.269667 0.359353 I\n0.365420 0.463454 0.277160 I\n0.728819 0.909775 0.534001 I\n0.204452 0.730334 0.640647 I\n",
"nsites": 17,
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"elements": [
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"Os",
"I"
],
"chemical_system": "I-Os-Y",
"density": 5.270087552367438,
"density_atomic": 0.027075319957297388,
"volume": 627.87808331765,
"volume_molar": 22.242177634458212,
"formula_full": "Y6 Os1 I10",
"formula_reduced": "Y6OsI10",
"formula_anonymous": "AB6C10",
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"spacegroup": 2
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{
"id": "jvasp-66066",
"created_at": "2022-09-04T14:36:00.610271Z",
"updated_at": "2022-09-04T14:36:00.610302Z",
"structure_string": "Ba4 Zn1 W1\n1.0\n-0.000000 4.803156 4.803156\n4.803156 0.000000 4.803156\n4.803156 4.803156 0.000000\nBa Zn W\n4 1 1\ndirect\n0.127109 0.624297 0.624297 Ba\n0.624297 0.624297 0.624297 Ba\n0.624297 0.127109 0.624297 Ba\n0.624297 0.624297 0.127109 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 W\n",
"nsites": 6,
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"elements": [
"Ba",
"Zn",
"W"
],
"chemical_system": "Ba-W-Zn",
"density": 5.983357417061524,
"density_atomic": 0.027073298909447888,
"volume": 221.6205723605465,
"volume_molar": 22.243838034449613,
"formula_full": "Ba4 Zn1 W1",
"formula_reduced": "Ba4ZnW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66469",
"created_at": "2022-09-04T14:36:05.036365Z",
"updated_at": "2022-09-04T14:36:05.036393Z",
"structure_string": "Ba4 Hg1 W1\n1.0\n0.000000 4.803284 4.803284\n4.803284 -0.000000 4.803284\n4.803284 4.803284 -0.000000\nBa Hg W\n4 1 1\ndirect\n0.123104 0.625631 0.625631 Ba\n0.625631 0.625631 0.625631 Ba\n0.625631 0.123104 0.625631 Ba\n0.625631 0.625631 0.123104 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
"Ba",
"Hg",
"W"
],
"chemical_system": "Ba-Hg-W",
"density": 6.995670383353233,
"density_atomic": 0.027071134584010833,
"volume": 221.6382908289264,
"volume_molar": 22.245616419626863,
"formula_full": "Ba4 Hg1 W1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-38282",
"created_at": "2022-09-04T14:37:54.751908Z",
"updated_at": "2022-09-04T14:37:54.751935Z",
"structure_string": "Rb2 Hg1 Au1\n1.0\n-0.000000 4.196130 4.196130\n4.196130 0.000000 4.196130\n4.196130 4.196130 0.000000\nRb Hg Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
"Rb",
"Hg",
"Au"
],
"chemical_system": "Au-Hg-Rb",
"density": 6.388468896918487,
"density_atomic": 0.0270696843681027,
"volume": 147.76677650195882,
"volume_molar": 22.246808193656413,
"formula_full": "Rb2 Hg1 Au1",
"formula_reduced": "Rb2HgAu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-106205",
"created_at": "2022-09-04T14:37:47.196263Z",
"updated_at": "2022-09-04T14:37:47.196285Z",
"structure_string": "K2 Hg1 Sb1 Br6\n1.0\n6.975050 -0.000000 4.027047\n2.325017 6.576140 4.027047\n0.000000 0.000000 8.054094\nK Hg Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.755131 0.244869 0.244869 Br\n0.244869 0.244869 0.755131 Br\n0.244869 0.755131 0.755131 Br\n0.244869 0.755131 0.244869 Br\n0.755131 0.244869 0.755131 Br\n0.755131 0.755131 0.244869 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-K-Sb",
"density": 3.955325147529636,
"density_atomic": 0.027068546151681378,
"volume": 369.4324750196768,
"volume_molar": 22.24774365883678,
"formula_full": "K2 Hg1 Sb1 Br6",
"formula_reduced": "K2HgSbBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-66081",
"created_at": "2022-09-04T14:36:11.086396Z",
"updated_at": "2022-09-04T14:36:11.086428Z",
"structure_string": "Ba4 Re1 Pb1\n1.0\n-0.000000 4.803557 4.803557\n4.803557 -0.000000 4.803557\n4.803557 4.803557 0.000000\nBa Re Pb\n4 1 1\ndirect\n0.123035 0.625655 0.625655 Ba\n0.625655 0.625655 0.625655 Ba\n0.625655 0.123035 0.625655 Ba\n0.625655 0.625655 0.123035 Ba\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 6,
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"elements": [
"Ba",
"Re",
"Pb"
],
"chemical_system": "Ba-Pb-Re",
"density": 7.061722928472565,
"density_atomic": 0.027066519254330856,
"volume": 221.67608415477926,
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"formula_full": "Ba4 Re1 Pb1",
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},
{
"id": "jvasp-117792",
"created_at": "2022-09-04T14:38:48.505583Z",
"updated_at": "2022-09-04T14:38:48.505608Z",
"structure_string": "I2 Br1\n1.0\n4.349434 -1.049828 0.813130\n-0.641091 -4.245619 -0.266414\n-0.959715 -3.031680 -6.079559\nI Br\n2 1\ndirect\n0.667496 0.002745 0.375638 I\n0.359743 -0.008079 0.699898 I\n0.989746 0.004175 0.056426 Br\n",
"nsites": 3,
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"elements": [
"I",
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],
"chemical_system": "Br-I",
"density": 4.9993550344370075,
"density_atomic": 0.027065315240995973,
"volume": 110.84297276005434,
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"formula_full": "I2 Br1",
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"formula_anonymous": "AB2",
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"spacegroup": 1
},
{
"id": "jvasp-10152",
"created_at": "2022-09-04T14:37:15.620717Z",
"updated_at": "2022-09-04T14:37:15.620739Z",
"structure_string": "K6 Si2 Te6\n1.0\n8.042167 0.007927 -2.192684\n-3.470627 7.254741 -2.192684\n0.011874 0.018864 8.850473\nK Si Te\n6 2 6\ndirect\n0.793136 0.793136 0.325027 K\n0.500000 0.000000 0.000000 K\n0.656249 0.343751 0.500000 K\n0.343751 0.656248 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.206863 0.206863 0.674974 K\n0.891457 0.891457 0.859846 Si\n0.108542 0.108542 0.140155 Si\n0.366466 0.366466 0.121575 Te\n0.633533 0.633533 0.878426 Te\n0.945493 0.251606 0.300140 Te\n0.748394 0.054507 0.699861 Te\n0.054506 0.748394 0.699860 Te\n0.251605 0.945493 0.300140 Te\n",
"nsites": 14,
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"elements": [
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"Te"
],
"chemical_system": "K-Si-Te",
"density": 3.3910686190513237,
"density_atomic": 0.027064701360486273,
"volume": 517.2789388483561,
"volume_molar": 22.25090415663023,
"formula_full": "K6 Si2 Te6",
"formula_reduced": "K3SiTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.3787694142857141,
"spacegroup": 12
},
{
"id": "jvasp-99478",
"created_at": "2022-09-04T14:36:12.559958Z",
"updated_at": "2022-09-04T14:36:12.559992Z",
"structure_string": "K2 In2 Br6\n1.0\n6.975425 -0.000000 4.027263\n2.325142 6.576494 4.027263\n-0.000000 -0.000000 8.054527\nK In Br\n2 2 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.761971 0.238028 0.238028 Br\n0.238028 0.238028 0.761972 Br\n0.238028 0.761971 0.761972 Br\n0.238028 0.761971 0.238028 Br\n0.761971 0.238028 0.761972 Br\n0.761971 0.761971 0.238028 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-In-K",
"density": 3.5380198427119383,
"density_atomic": 0.027064178962548435,
"volume": 369.49208818926513,
"volume_molar": 22.251333647820886,
"formula_full": "K2 In2 Br6",
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"formula_anonymous": "ABC3",
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"spacegroup": 225
}
]
}