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{
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"results": [
{
"id": "jvasp-102920",
"created_at": "2022-09-04T14:37:03.111096Z",
"updated_at": "2022-09-04T14:37:03.111116Z",
"structure_string": "Br2 Cl3\n1.0\n5.646838 -0.393385 -0.516580\n-0.528836 5.635767 -0.516580\n-0.384052 -0.393385 5.657397\nBr Cl\n2 3\ndirect\n0.781587 0.781586 0.781587 Br\n0.218413 0.218413 0.218413 Br\n0.000000 -0.000000 0.500000 Cl\n0.500000 -0.000000 -0.000000 Cl\n-0.000000 0.500000 0.000000 Cl\n",
"nsites": 5,
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"elements": [
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{
"id": "jvasp-109631",
"created_at": "2022-09-04T14:38:19.775237Z",
"updated_at": "2022-09-04T14:38:19.775257Z",
"structure_string": "La2 C2 Br2\n1.0\n4.240226 0.012651 0.269915\n2.273080 3.579495 0.269915\n0.004977 0.002745 10.046004\nLa C Br\n2 2 2\ndirect\n0.855285 0.855286 0.154791 La\n0.144716 0.144714 0.845208 La\n0.572427 0.572427 0.034077 C\n0.427575 0.427573 0.965921 C\n0.825827 0.825826 0.652724 Br\n0.174175 0.174174 0.347274 Br\n",
"nsites": 6,
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"elements": [
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],
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"volume": 152.18178094012364,
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"formula_full": "La2 C2 Br2",
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{
"id": "jvasp-35484",
"created_at": "2022-09-04T14:37:50.404796Z",
"updated_at": "2022-09-04T14:37:50.404828Z",
"structure_string": "Rb2 Cr1 Br2 Cl2\n1.0\n0.000000 -3.539714 -3.539628\n0.000000 -3.539714 3.539628\n-8.344537 3.539714 -0.000000\nRb Cr Br Cl\n2 1 2 2\ndirect\n0.636877 0.636877 0.273755 Rb\n0.363123 0.363123 0.726245 Rb\n0.000000 0.000000 0.000000 Cr\n0.842088 0.842088 0.684179 Br\n0.157911 0.157911 0.315821 Br\n0.500000 -0.000000 0.000000 Cl\n-0.000000 0.500000 0.000000 Cl\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"chemical_system": "Br-Cl-Cr-Rb",
"density": 3.6025321090982074,
"density_atomic": 0.033476496796143944,
"volume": 209.1019273201343,
"volume_molar": 17.989160564416263,
"formula_full": "Rb2 Cr1 Br2 Cl2",
"formula_reduced": "Rb2Cr(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.2617291064285718,
"spacegroup": 139
},
{
"id": "jvasp-110599",
"created_at": "2022-09-04T14:38:38.560144Z",
"updated_at": "2022-09-04T14:38:38.560169Z",
"structure_string": "Cr2 S2 Br1 Cl1\n1.0\n3.495095 0.000000 0.000000\n0.000000 4.747057 0.000000\n0.000000 0.000000 7.663504\nCr S Br Cl\n2 2 1 1\ndirect\n0.000000 0.500000 0.129943 Cr\n0.500001 0.000000 0.862168 Cr\n0.500001 0.500000 0.918304 S\n0.000000 0.000000 0.074748 S\n0.500001 0.500000 0.363759 Br\n0.000000 0.000000 0.651078 Cl\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cr-S",
"density": 3.702196588043587,
"density_atomic": 0.04718896267964974,
"volume": 127.14837663908858,
"volume_molar": 12.761757025434784,
"formula_full": "Cr2 S2 Br1 Cl1",
"formula_reduced": "Cr2S2BrCl",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.33080382875,
"spacegroup": 25
},
{
"id": "jvasp-100007",
"created_at": "2022-09-04T14:36:31.931843Z",
"updated_at": "2022-09-04T14:36:31.931871Z",
"structure_string": "Cu2 Br1 Cl1\n1.0\n3.550090 -0.006612 5.319555\n1.607137 3.165486 5.319555\n-0.010796 -0.006612 6.395365\nCu Br Cl\n2 1 1\ndirect\n0.245971 0.245972 0.245971 Cu\n0.754027 0.754031 0.754029 Cu\n0.000000 0.000000 0.000000 Br\n0.499999 0.500001 0.500000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cl"
],
"chemical_system": "Br-Cl-Cu",
"density": 5.577045418605402,
"density_atomic": 0.05541083287183923,
"volume": 72.18805047113578,
"volume_molar": 10.868165028179101,
"formula_full": "Cu2 Br1 Cl1",
"formula_reduced": "Cu2BrCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-107347",
"created_at": "2022-09-04T14:36:54.694422Z",
"updated_at": "2022-09-04T14:36:54.694433Z",
"structure_string": "Cu4 Br3 Cl1\n1.0\n4.854682 -0.005407 -4.323089\n-0.980167 4.754707 -4.323089\n0.004411 0.005407 6.500539\nCu Br Cl\n4 3 1\ndirect\n-0.000000 0.500001 0.500000 Cu\n0.261073 0.261073 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.738926 0.738927 -0.000001 Cu\n0.749999 0.250000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.250000 0.750001 0.500000 Br\n0.500000 0.500000 -0.000000 Cl\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Br-Cl-Cu",
"density": 5.85059277087121,
"density_atomic": 0.05324743140393301,
"volume": 150.24198893862695,
"volume_molar": 11.30973006813468,
"formula_full": "Cu4 Br3 Cl1",
"formula_reduced": "Cu4Br3Cl",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cu-Rb",
"density": 3.712175628308957,
"density_atomic": 0.03363890569272459,
"volume": 416.1847631989977,
"volume_molar": 17.902308758225942,
"formula_full": "Rb4 Cu2 Br4 Cl4",
"formula_reduced": "Rb2Cu(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0,
"spacegroup": 64
},
{
"id": "jvasp-115672",
"created_at": "2022-09-04T14:38:47.379360Z",
"updated_at": "2022-09-04T14:38:47.379393Z",
"structure_string": "Br1 Cl1 F1\n1.0\n4.490691 0.000000 0.000000\n-2.245346 3.889053 -0.000000\n0.000000 0.000000 3.645040\nBr Cl F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Br\n0.333332 0.666666 0.000000 Cl\n0.666665 0.333333 0.000000 F\n",
"nsites": 3,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "Br-Cl-F",
"density": 3.5046520044718714,
"density_atomic": 0.04712614570838347,
"volume": 63.65892977040805,
"volume_molar": 12.778767856945057,
"formula_full": "Br1 Cl1 F1",
"formula_reduced": "BrClF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-38128",
"created_at": "2022-09-04T14:38:31.489478Z",
"updated_at": "2022-09-04T14:38:31.489498Z",
"structure_string": "K2 Br1 Cl6 F1\n1.0\n0.000000 4.999601 4.999601\n4.999601 0.000000 4.999601\n4.999601 4.999601 -0.000000\nK Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Br\n0.246880 0.753120 0.753120 Cl\n0.246880 0.753120 0.246880 Cl\n0.753120 0.246880 0.753120 Cl\n0.753120 0.753120 0.246880 Cl\n0.246880 0.246880 0.753120 Cl\n0.753120 0.246880 0.246880 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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"Br",
"Cl",
"F"
],
"chemical_system": "Br-Cl-F-K",
"density": 2.5898454100699175,
"density_atomic": 0.04000957752853289,
"volume": 249.94015477590298,
"volume_molar": 15.05174793636674,
"formula_full": "K2 Br1 Cl6 F1",
"formula_reduced": "K2BrCl6F",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-38110",
"created_at": "2022-09-04T14:38:28.794102Z",
"updated_at": "2022-09-04T14:38:28.794122Z",
"structure_string": "Rb2 Br1 Cl6 F1\n1.0\n-0.000000 5.043352 5.043352\n5.043352 -0.000000 5.043352\n5.043352 5.043352 0.000000\nRb Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Br\n0.254188 0.745812 0.745812 Cl\n0.254188 0.745812 0.254188 Cl\n0.745812 0.254188 0.745812 Cl\n0.745812 0.745812 0.254188 Cl\n0.254188 0.254188 0.745812 Cl\n0.745812 0.254188 0.254188 Cl\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Cl-F-Rb",
"density": 3.1232660641238255,
"density_atomic": 0.0389773368290049,
"volume": 256.5593448282624,
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"formula_full": "Rb2 Br1 Cl6 F1",
"formula_reduced": "Rb2BrCl6F",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-115676",
"created_at": "2022-09-04T14:38:45.500488Z",
"updated_at": "2022-09-04T14:38:45.500524Z",
"structure_string": "I1 Br1 Cl1\n1.0\n3.477819 -0.000000 -0.000000\n-0.000000 3.477819 0.000000\n-0.000000 0.000000 8.844395\nI Br Cl\n1 1 1\ndirect\n0.000000 0.000000 0.685840 I\n0.000000 0.000000 0.013749 Br\n0.000000 0.000000 0.270019 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.7605499672948626,
"density_atomic": 0.028043949265918217,
"volume": 106.97494748522801,
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"formula_full": "I1 Br1 Cl1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-88176",
"created_at": "2022-09-04T14:36:19.546620Z",
"updated_at": "2022-09-04T14:36:19.546644Z",
"structure_string": "Sr8 Li4 C4 Br12 N8\n1.0\n8.945669 0.000000 5.164784\n2.981889 8.434059 5.164784\n0.000000 0.000000 10.329570\nSr Li C Br N\n8 4 4 12 8\ndirect\n0.833695 0.222102 0.222101 Sr\n0.166306 0.777898 0.777898 Sr\n0.777898 0.166305 0.777898 Sr\n0.222102 0.222102 0.833694 Sr\n0.777898 0.777898 0.166305 Sr\n0.777898 0.777898 0.777898 Sr\n0.222102 0.833695 0.222101 Sr\n0.222102 0.222102 0.222102 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000000 -0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n0.000000 0.500000 -0.000000 C\n0.428794 0.821206 0.821206 Br\n0.571206 0.178794 0.178793 Br\n0.428794 0.821206 0.428793 Br\n0.178794 0.571206 0.571206 Br\n0.821206 0.428794 0.821206 Br\n0.428794 0.428794 0.821206 Br\n0.821206 0.821206 0.428793 Br\n0.571206 0.178794 0.571206 Br\n0.821206 0.428794 0.428793 Br\n0.178794 0.178794 0.571206 Br\n0.571206 0.571206 0.178793 Br\n0.178794 0.571206 0.178793 Br\n0.048618 0.048618 0.354144 N\n0.354144 0.048618 0.048618 N\n0.951382 0.951382 0.645856 N\n0.951382 0.951382 0.951381 N\n0.048619 0.354144 0.048618 N\n0.048618 0.048618 0.048618 N\n0.645857 0.951382 0.951381 N\n0.951382 0.645857 0.951381 N\n",
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"elements": [
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],
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"density_atomic": 0.04619242881339197,
"volume": 779.3484976820051,
"volume_molar": 13.037073205932135,
"formula_full": "Sr8 Li4 C4 Br12 N8",
"formula_reduced": "Sr2LiCBr3N2",
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"spacegroup": 227
}
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}