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{
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{
"id": "jvasp-94065",
"created_at": "2022-09-04T14:35:58.487374Z",
"updated_at": "2022-09-04T14:35:58.487403Z",
"structure_string": "Sr1 Mg6 V1\n1.0\n6.510345 0.001589 0.000000\n-3.253797 5.638918 0.000000\n0.000000 0.000000 5.107095\nSr Mg V\n1 6 1\ndirect\n0.416652 0.083349 0.750001 Sr\n0.067089 0.908452 0.250000 Mg\n0.591549 0.432911 0.250000 Mg\n0.591541 0.908460 0.250000 Mg\n0.392644 0.571339 0.750001 Mg\n0.928662 0.107357 0.750001 Mg\n0.928542 0.571459 0.750001 Mg\n0.083323 0.416677 0.250000 V\n",
"nsites": 8,
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"formula_full": "Sr1 Mg6 V1",
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"spacegroup": 187
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{
"id": "jvasp-106239",
"created_at": "2022-09-04T14:37:47.432906Z",
"updated_at": "2022-09-04T14:37:47.432933Z",
"structure_string": "Eu2 Mg1 Cd1\n1.0\n4.630144 -0.000000 2.673215\n1.543381 4.365341 2.673215\n0.000000 0.000000 5.346429\nEu Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.749999 0.750000 0.749999 Eu\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.499999 Cd\n",
"nsites": 4,
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"elements": [
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"density": 6.771119557082367,
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"volume": 108.06286468499134,
"volume_molar": 16.269244551546272,
"formula_full": "Eu2 Mg1 Cd1",
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"spacegroup": 225
},
{
"id": "jvasp-117774",
"created_at": "2022-09-04T14:38:51.464673Z",
"updated_at": "2022-09-04T14:38:51.464694Z",
"structure_string": "Cd1 Sb1 Br1\n1.0\n5.485917 -0.000000 0.000000\n-2.742959 4.750944 -0.000000\n0.000000 -0.000000 3.335609\nCd Sb Br\n1 1 1\ndirect\n0.333334 0.666667 0.000000 Cd\n0.666667 0.333333 0.000000 Sb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Sb",
"Br"
],
"chemical_system": "Br-Cd-Sb",
"density": 5.9989906491940985,
"density_atomic": 0.03450777628259678,
"volume": 86.93692619981955,
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"formula_full": "Cd1 Sb1 Br1",
"formula_reduced": "CdSbBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0144166666666666,
"spacegroup": 187
},
{
"id": "jvasp-36966",
"created_at": "2022-09-04T14:38:03.899002Z",
"updated_at": "2022-09-04T14:38:03.899025Z",
"structure_string": "Rb1 Pb1 Cl3\n1.0\n5.664502 0.002380 -0.047154\n-0.000118 5.625062 0.002507\n-0.063257 -0.004253 5.677446\nRb Pb Cl\n1 1 3\ndirect\n0.071050 0.000078 0.956454 Rb\n0.488605 0.500013 0.499134 Pb\n0.432687 0.000056 0.477250 Cl\n0.984488 0.500300 0.556283 Cl\n0.463168 0.499556 0.000886 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 3.66310390035721,
"density_atomic": 0.027641911914286842,
"volume": 180.88473820133,
"volume_molar": 21.78626709568317,
"formula_full": "Rb1 Pb1 Cl3",
"formula_reduced": "RbPbCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.01445,
"spacegroup": 6
},
{
"id": "jvasp-117615",
"created_at": "2022-09-04T14:38:51.466825Z",
"updated_at": "2022-09-04T14:38:51.466837Z",
"structure_string": "Ba1 Zn1 O1\n1.0\n4.957773 0.000000 0.000000\n-2.478886 4.293557 -0.000000\n0.000000 0.000000 4.652542\nBa Zn O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.000000 Zn\n0.333333 0.666667 0.000000 O\n",
"nsites": 3,
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"elements": [
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"Zn",
"O"
],
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"density": 3.667532735844598,
"density_atomic": 0.030291939555458315,
"volume": 99.03624673843075,
"volume_molar": 19.880340606697363,
"formula_full": "Ba1 Zn1 O1",
"formula_reduced": "BaZnO",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-25150",
"created_at": "2022-09-04T14:37:53.376551Z",
"updated_at": "2022-09-04T14:37:53.376576Z",
"structure_string": "Ca1\n1.0\n-0.000000 0.000000 -4.300413\n-2.166170 -2.166170 -2.150206\n-2.166170 2.166170 -2.150206\nCa\n1\ndirect\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 1,
"nelements": 1,
"elements": [
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],
"chemical_system": "Ca",
"density": 1.649035112184018,
"density_atomic": 0.02477848587051847,
"volume": 40.35759106611932,
"volume_molar": 24.3039094134689,
"formula_full": "Ca1",
"formula_reduced": "Ca",
"formula_anonymous": "A",
"energy_above_hull": 0.01449042,
"spacegroup": 229
},
{
"id": "jvasp-14846",
"created_at": "2022-09-04T14:35:54.732607Z",
"updated_at": "2022-09-04T14:35:54.732630Z",
"structure_string": "Ca1\n1.0\n-0.000000 -0.000000 -4.300413\n-2.166170 -2.166170 -2.150206\n-2.166170 2.166170 -2.150206\nCa\n1\ndirect\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 1,
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"elements": [
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"volume": 40.35759106611932,
"volume_molar": 24.3039094134689,
"formula_full": "Ca1",
"formula_reduced": "Ca",
"formula_anonymous": "A",
"energy_above_hull": 0.01449042,
"spacegroup": 229
},
{
"id": "jvasp-115916",
"created_at": "2022-09-04T14:38:39.934372Z",
"updated_at": "2022-09-04T14:38:39.934400Z",
"structure_string": "Rb1 Pb1 Cl3\n1.0\n5.635461 0.000000 -0.000000\n-0.000000 5.635461 -0.000000\n0.000000 0.000000 5.635461\nRb Pb Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.027937121624325347,
"volume": 178.9733411779405,
"volume_molar": 21.556053057221245,
"formula_full": "Rb1 Pb1 Cl3",
"formula_reduced": "RbPbCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.014496,
"spacegroup": 221
},
{
"id": "jvasp-106419",
"created_at": "2022-09-04T14:36:56.495192Z",
"updated_at": "2022-09-04T14:36:56.495218Z",
"structure_string": "Na3 Er1 Cl6\n1.0\n6.387215 -0.000000 3.687660\n2.129072 6.021924 3.687660\n-0.000000 -0.000000 7.375321\nNa Er Cl\n3 1 6\ndirect\n0.750001 0.749999 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.752702 0.247299 0.247298 Cl\n0.247299 0.247299 0.752701 Cl\n0.247299 0.752701 0.752701 Cl\n0.247299 0.752701 0.247299 Cl\n0.752702 0.247299 0.752701 Cl\n0.752702 0.752701 0.247299 Cl\n",
"nsites": 10,
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"elements": [
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"Er",
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],
"chemical_system": "Cl-Er-Na",
"density": 2.627941959840932,
"density_atomic": 0.03525106704381585,
"volume": 283.67935607652237,
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"formula_full": "Na3 Er1 Cl6",
"formula_reduced": "Na3ErCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.014566,
"spacegroup": 225
},
{
"id": "jvasp-56438",
"created_at": "2022-09-04T14:37:08.443101Z",
"updated_at": "2022-09-04T14:37:08.443111Z",
"structure_string": "Yb4 Pt4\n1.0\n4.379316 -0.000000 0.000000\n0.000000 5.521366 0.000000\n0.000000 0.000000 7.057028\nYb Pt\n4 4\ndirect\n0.250000 0.142129 0.184281 Yb\n0.750001 0.642129 0.315719 Yb\n0.750001 0.857872 0.815720 Yb\n0.250000 0.357872 0.684281 Yb\n0.750001 0.155187 0.458860 Pt\n0.250000 0.844814 0.541140 Pt\n0.250000 0.655187 0.041140 Pt\n0.750001 0.344813 0.958860 Pt\n",
"nsites": 8,
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"elements": [
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"Pt"
],
"chemical_system": "Pt-Yb",
"density": 14.32941828296228,
"density_atomic": 0.04688299265396314,
"volume": 170.63757126271545,
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"formula_full": "Yb4 Pt4",
"formula_reduced": "YbPt",
"formula_anonymous": "AB",
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"spacegroup": 62
},
{
"id": "jvasp-117732",
"created_at": "2022-09-04T14:38:47.429570Z",
"updated_at": "2022-09-04T14:38:47.429595Z",
"structure_string": "Bi1 F3\n1.0\n4.098124 0.291748 -0.091748\n-1.792042 -3.692240 0.186728\n-0.093499 -0.184123 -4.535390\nBi F\n1 3\ndirect\n0.680876 0.189913 0.116689 Bi\n0.014395 0.856601 0.226225 F\n0.347387 0.523107 0.007104 F\n0.680879 0.189959 0.616688 F\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Bi-F",
"density": 6.652336644958603,
"density_atomic": 0.06024809227122633,
"volume": 66.3921437046123,
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"formula_full": "Bi1 F3",
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"formula_anonymous": "AB3",
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"spacegroup": 164
},
{
"id": "jvasp-117773",
"created_at": "2022-09-04T14:38:51.686576Z",
"updated_at": "2022-09-04T14:38:51.686591Z",
"structure_string": "Cd1 S1 Br1\n1.0\n3.457774 0.000000 -0.000000\n-0.000000 3.457774 -0.000000\n-0.000000 0.000000 8.300729\nCd S Br\n1 1 1\ndirect\n0.000000 0.000000 0.657688 Cd\n0.000000 0.000000 -0.062132 S\n0.000000 0.000000 0.364672 Br\n",
"nsites": 3,
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"density": 3.75425525211956,
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"volume": 99.24518466168539,
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"formula_full": "Cd1 S1 Br1",
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"formula_anonymous": "ABC",
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}
]
}