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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4066",
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"results": [
{
"id": "jvasp-59085",
"created_at": "2022-09-04T14:38:36.162002Z",
"updated_at": "2022-09-04T14:38:36.162029Z",
"structure_string": "Ba4 Pd4 Cl16\n1.0\n6.882565 0.000000 0.000000\n0.000000 7.487739 0.000000\n0.000000 0.000000 12.604766\nBa Pd Cl\n4 4 16\ndirect\n0.500000 0.750000 0.147849 Ba\n0.000000 0.250000 0.352152 Ba\n0.500000 0.250000 0.852152 Ba\n0.000000 0.750000 0.647849 Ba\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.705245 0.891965 0.935357 Cl\n0.205244 0.108035 0.564644 Cl\n0.205244 0.608035 0.435357 Cl\n0.705245 0.391965 0.064644 Cl\n0.294756 0.108035 0.064644 Cl\n0.794756 0.891965 0.435357 Cl\n0.890484 0.967820 0.173837 Cl\n0.109517 0.032180 0.826164 Cl\n0.609517 0.467820 0.326164 Cl\n0.109517 0.532180 0.173837 Cl\n0.294756 0.608035 0.935357 Cl\n0.609517 0.967820 0.673837 Cl\n0.390484 0.532180 0.673837 Cl\n0.890484 0.467820 0.826164 Cl\n0.390484 0.032180 0.326164 Cl\n0.794756 0.391965 0.564644 Cl\n",
"nsites": 24,
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"elements": [
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],
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"volume": 649.5847297656069,
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"formula_full": "Ba4 Pd4 Cl16",
"formula_reduced": "BaPdCl4",
"formula_anonymous": "ABC4",
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"spacegroup": 60
},
{
"id": "jvasp-11280",
"created_at": "2022-09-04T14:37:34.048009Z",
"updated_at": "2022-09-04T14:37:34.048029Z",
"structure_string": "Mg2 Cr2 F10\n1.0\n4.872142 0.047059 -1.833159\n-1.998362 4.758662 -0.679811\n-0.091258 -0.036866 7.319969\nMg Cr F\n2 2 10\ndirect\n0.279896 0.529895 0.750000 Mg\n0.720103 0.470103 0.250000 Mg\n0.000000 0.000000 0.000000 Cr\n0.499999 -0.000000 0.500000 Cr\n0.363111 0.113111 0.250000 F\n0.636889 0.886888 0.750000 F\n0.568422 0.710620 0.364443 F\n0.846177 0.203980 0.135557 F\n0.761363 0.672532 0.041464 F\n0.131069 0.719899 0.458536 F\n0.238636 0.327466 0.958536 F\n0.868931 0.280100 0.541464 F\n0.153822 0.796019 0.864443 F\n0.431578 0.289379 0.635557 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"F"
],
"chemical_system": "Cr-F-Mg",
"density": 3.3591713462034822,
"density_atomic": 0.0826687155574357,
"volume": 169.35064135928454,
"volume_molar": 7.28466714329921,
"formula_full": "Mg2 Cr2 F10",
"formula_reduced": "MgCrF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0726625517857139,
"spacegroup": 15
},
{
"id": "jvasp-64453",
"created_at": "2022-09-04T14:37:51.621782Z",
"updated_at": "2022-09-04T14:37:51.621804Z",
"structure_string": "Ba4 Pb1 Cl1\n1.0\n0.000000 5.027133 5.027133\n5.027133 0.000000 5.027133\n5.027133 5.027133 0.000000\nBa Pb Cl\n4 1 1\ndirect\n0.122669 0.625777 0.625777 Ba\n0.625777 0.625777 0.625777 Ba\n0.625777 0.122669 0.625777 Ba\n0.625777 0.625777 0.122669 Ba\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"Cl"
],
"chemical_system": "Ba-Cl-Pb",
"density": 5.175612717759456,
"density_atomic": 0.023613487267452327,
"volume": 254.09207594128233,
"volume_molar": 25.502970788650195,
"formula_full": "Ba4 Pb1 Cl1",
"formula_reduced": "Ba4PbCl",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0726619899999999,
"spacegroup": 216
},
{
"id": "jvasp-29588",
"created_at": "2022-09-04T14:36:39.153046Z",
"updated_at": "2022-09-04T14:36:39.153077Z",
"structure_string": "Mg2 Cl4\n1.0\n4.172238 1.145796 0.000000\n1.123610 4.178268 0.000000\n0.000000 0.000000 9.571442\nMg Cl\n2 4\ndirect\n0.049289 0.947759 0.250000 Mg\n0.052242 0.950711 0.750000 Mg\n0.381732 0.280288 0.250000 Cl\n0.050512 0.949489 0.500000 Cl\n0.050512 0.949489 0.000000 Cl\n0.719713 0.618269 0.750000 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 2.0461746987153946,
"density_atomic": 0.03882645511381995,
"volume": 154.53380903332456,
"volume_molar": 15.510405836294002,
"formula_full": "Mg2 Cl4",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0724433333333333,
"spacegroup": 194
},
{
"id": "jvasp-115710",
"created_at": "2022-09-04T14:38:46.734729Z",
"updated_at": "2022-09-04T14:38:46.734766Z",
"structure_string": "Pb1 Br3\n1.0\n4.063870 -0.239169 0.500615\n3.720552 -5.965462 0.598957\n-1.506455 -2.857490 -5.845774\nPb Br\n1 3\ndirect\n0.636391 0.969155 0.392708 Pb\n0.780521 0.152413 0.025518 Br\n0.513157 0.785835 0.759873 Br\n0.214678 0.469147 0.392598 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 5.543692536558339,
"density_atomic": 0.0298805105227453,
"volume": 133.86652135528828,
"volume_molar": 20.1540758663273,
"formula_full": "Pb1 Br3",
"formula_reduced": "PbBr3",
"formula_anonymous": "AB3",
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"spacegroup": 44
},
{
"id": "jvasp-16084",
"created_at": "2022-09-04T14:35:52.339881Z",
"updated_at": "2022-09-04T14:35:52.339908Z",
"structure_string": "Tc1\n1.0\n2.372645 0.000000 1.369847\n0.790882 2.236952 1.369847\n0.000000 0.000000 2.739695\nTc\n1\ndirect\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 1,
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"elements": [
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"chemical_system": "Tc",
"density": 11.191377047911526,
"density_atomic": 0.0687714774531093,
"volume": 14.5409119744713,
"volume_molar": 8.75674186890357,
"formula_full": "Tc1",
"formula_reduced": "Tc",
"formula_anonymous": "A",
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"spacegroup": 225
},
{
"id": "jvasp-25348",
"created_at": "2022-09-04T14:37:54.239825Z",
"updated_at": "2022-09-04T14:37:54.239850Z",
"structure_string": "Tc1\n1.0\n2.372613 0.000000 1.369829\n0.790871 2.236922 1.369829\n0.000000 0.000000 2.739658\nTc\n1\ndirect\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 1,
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"elements": [
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"volume": 14.540324481315361,
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"formula_full": "Tc1",
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"formula_anonymous": "A",
"energy_above_hull": 0.0723114999999996,
"spacegroup": 225
},
{
"id": "jvasp-114661",
"created_at": "2022-09-04T14:38:42.185685Z",
"updated_at": "2022-09-04T14:38:42.185714Z",
"structure_string": "Rb1 Tl1 Br1\n1.0\n3.973050 -0.000000 0.000000\n-0.000000 3.973050 -0.000000\n-0.000000 -0.000000 9.459103\nRb Tl Br\n1 1 1\ndirect\n0.000000 0.000000 0.588609 Rb\n0.000000 0.000000 -0.028516 Tl\n0.000000 0.000000 0.264686 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"Br"
],
"chemical_system": "Br-Rb-Tl",
"density": 4.112115027977961,
"density_atomic": 0.020092003216468767,
"volume": 149.3131355633567,
"volume_molar": 29.97282398931653,
"formula_full": "Rb1 Tl1 Br1",
"formula_reduced": "RbTlBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0722966666666666,
"spacegroup": 99
},
{
"id": "jvasp-54565",
"created_at": "2022-09-04T14:38:30.013500Z",
"updated_at": "2022-09-04T14:38:30.013521Z",
"structure_string": "Ca4 In4 Pd4\n1.0\n4.405274 -0.000000 0.000000\n0.000000 7.283785 0.000000\n0.000000 0.000000 8.525647\nCa In Pd\n4 4 4\ndirect\n0.749999 0.532909 0.820043 Ca\n0.250000 0.967090 0.320043 Ca\n0.749999 0.032909 0.679957 Ca\n0.250000 0.467091 0.179957 Ca\n0.250000 0.350820 0.563671 In\n0.250000 0.850820 0.936330 In\n0.749999 0.149179 0.063671 In\n0.749999 0.649179 0.436330 In\n0.250000 0.235646 0.874591 Pd\n0.749999 0.764353 0.125410 Pd\n0.749999 0.264354 0.374591 Pd\n0.250000 0.735646 0.625410 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"In",
"Pd"
],
"chemical_system": "Ca-In-Pd",
"density": 6.344796535469522,
"density_atomic": 0.04386557789423009,
"volume": 273.56302084825455,
"volume_molar": 13.728625152325028,
"formula_full": "Ca4 In4 Pd4",
"formula_reduced": "CaInPd",
"formula_anonymous": "ABC",
"energy_above_hull": 0.07213153,
"spacegroup": 62
},
{
"id": "jvasp-107522",
"created_at": "2022-09-04T14:36:57.959617Z",
"updated_at": "2022-09-04T14:36:57.959632Z",
"structure_string": "Sr2 Cd2 Ga2\n1.0\n4.820755 0.012937 3.940241\n2.378630 4.193086 3.940241\n0.024775 0.014474 7.883950\nSr Cd Ga\n2 2 2\ndirect\n0.542460 0.542462 0.710935 Sr\n0.457537 0.457539 0.289066 Sr\n0.827169 0.827172 0.113731 Cd\n0.172829 0.172829 0.886269 Cd\n0.152460 0.152461 0.302125 Ga\n0.847537 0.847540 0.697876 Ga\n",
"nsites": 6,
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"elements": [
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"Cd",
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],
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"density": 5.649530816396546,
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"volume": 158.57495778997279,
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"formula_full": "Sr2 Cd2 Ga2",
"formula_reduced": "SrCdGa",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-107240",
"created_at": "2022-09-04T14:36:56.145331Z",
"updated_at": "2022-09-04T14:36:56.145362Z",
"structure_string": "Yb6 Mg2\n1.0\n7.225590 0.000000 0.000000\n-3.612796 6.257545 0.000000\n-0.000000 -0.000000 5.896482\nYb Mg\n6 2\ndirect\n0.169402 0.338805 0.250000 Yb\n0.169402 0.830597 0.250000 Yb\n0.661193 0.830597 0.250000 Yb\n0.338805 0.169403 0.750000 Yb\n0.830597 0.169403 0.750000 Yb\n0.830596 0.661194 0.750000 Yb\n0.666666 0.333333 0.250000 Mg\n0.333333 0.666666 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Yb",
"density": 6.769372826771118,
"density_atomic": 0.030006802067496098,
"volume": 266.60621755044474,
"volume_molar": 20.069252119749507,
"formula_full": "Yb6 Mg2",
"formula_reduced": "Yb3Mg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0720742857142857,
"spacegroup": 194
},
{
"id": "jvasp-38862",
"created_at": "2022-09-04T14:37:55.636686Z",
"updated_at": "2022-09-04T14:37:55.636707Z",
"structure_string": "Yb2 Pt1 Au1\n1.0\n0.000000 3.466481 3.466481\n3.466481 -0.000000 3.466481\n3.466481 3.466481 0.000000\nYb Pt Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500001 0.500001 0.500001 Yb\n0.749999 0.749999 0.749999 Pt\n0.250001 0.250001 0.250001 Au\n",
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"formula_full": "Yb2 Pt1 Au1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}