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{
"id": "jvasp-37806",
"created_at": "2022-09-04T14:37:28.576561Z",
"updated_at": "2022-09-04T14:37:28.576590Z",
"structure_string": "Pa3 Zn1\n1.0\n4.535314 -0.000000 -0.000000\n-0.000000 4.535314 -0.000000\n0.000000 0.000000 4.535314\nPa Zn\n3 1\ndirect\n0.500000 0.500000 0.000000 Pa\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"density": 13.501814230910473,
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"volume": 93.28720510037951,
"volume_molar": 14.044717005536883,
"formula_full": "Pa3 Zn1",
"formula_reduced": "Pa3Zn",
"formula_anonymous": "AB3",
"energy_above_hull": 3.203054566666667,
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{
"id": "jvasp-91995",
"created_at": "2022-09-04T14:36:01.947364Z",
"updated_at": "2022-09-04T14:36:01.947391Z",
"structure_string": "Pa2 Zn6\n1.0\n6.308306 -0.000000 0.000000\n-3.154154 5.463155 -0.000000\n0.000000 0.000000 4.357721\nPa Zn\n2 6\ndirect\n0.333333 0.666666 0.749998 Pa\n0.666666 0.333332 0.249999 Pa\n0.148845 0.851154 0.249999 Zn\n0.851157 0.702310 0.749998 Zn\n0.297690 0.148846 0.749998 Zn\n0.851156 0.148846 0.749998 Zn\n0.148845 0.297690 0.249999 Zn\n0.702310 0.851154 0.249999 Zn\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Pa-Zn",
"density": 9.448406313599328,
"density_atomic": 0.053268969022379056,
"volume": 150.18124335462707,
"volume_molar": 11.305157337417237,
"formula_full": "Pa2 Zn6",
"formula_reduced": "PaZn3",
"formula_anonymous": "AB3",
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"spacegroup": 194
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{
"id": "jvasp-37704",
"created_at": "2022-09-04T14:38:04.878815Z",
"updated_at": "2022-09-04T14:38:04.878838Z",
"structure_string": "Pb1 Au3\n1.0\n-0.000000 3.469382 3.469384\n3.469383 -0.000001 3.469385\n3.469383 3.469383 -0.000001\nPb Au\n1 3\ndirect\n0.750000 0.750000 0.749999 Pb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.499999 Au\n0.249999 0.249999 0.249999 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Pb",
"density": 15.867893043586735,
"density_atomic": 0.04789310642166526,
"volume": 83.51932666014189,
"volume_molar": 12.574128533194877,
"formula_full": "Pb1 Au3",
"formula_reduced": "PbAu3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.3873133824999999,
"spacegroup": 225
},
{
"id": "jvasp-18305",
"created_at": "2022-09-04T14:38:09.868693Z",
"updated_at": "2022-09-04T14:38:09.868708Z",
"structure_string": "Pb4 Au2\n1.0\n5.062348 -0.000000 2.759636\n2.531174 5.270778 1.379819\n0.008409 -0.000000 6.007643\nPb Au\n4 2\ndirect\n0.159466 0.500000 0.181067 Pb\n0.340532 0.818934 0.500000 Pb\n0.659467 0.181066 0.500000 Pb\n0.840533 0.500000 0.818934 Pb\n0.250000 0.000000 0.000000 Au\n0.750000 0.000000 0.000000 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Au"
],
"chemical_system": "Au-Pb",
"density": 12.675977124548705,
"density_atomic": 0.03745863238767605,
"volume": 160.1766967331677,
"volume_molar": 16.07677690331613,
"formula_full": "Pb4 Au2",
"formula_reduced": "Pb2Au",
"formula_anonymous": "AB2",
"energy_above_hull": 0.24461307,
"spacegroup": 140
},
{
"id": "jvasp-17537",
"created_at": "2022-09-04T14:38:17.192434Z",
"updated_at": "2022-09-04T14:38:17.192470Z",
"structure_string": "Pb2 Au4\n1.0\n4.959241 0.000000 2.863219\n1.653080 4.675617 2.863219\n0.000000 0.000000 5.726439\nPb Au\n2 4\ndirect\n0.125000 0.125000 0.125000 Pb\n0.875000 0.875000 0.875001 Pb\n0.500000 -0.000000 0.500000 Au\n-0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Au"
],
"chemical_system": "Au-Pb",
"density": 15.035261327100043,
"density_atomic": 0.04518689174633612,
"volume": 132.78187031942724,
"volume_molar": 13.327185223994283,
"formula_full": "Pb2 Au4",
"formula_reduced": "PbAu2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3023619866666666,
"spacegroup": 227
},
{
"id": "jvasp-117866",
"created_at": "2022-09-04T14:38:53.596075Z",
"updated_at": "2022-09-04T14:38:53.596103Z",
"structure_string": "Pb1 Br1\n1.0\n4.391408 -0.000000 -0.000000\n0.000000 4.391408 0.000000\n0.000000 0.000000 3.560167\nPb Br\n1 1\ndirect\n0.500001 0.500001 0.000000 Pb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 6.944010885447633,
"density_atomic": 0.029130775611338908,
"volume": 68.655913137497,
"volume_molar": 20.672778646017008,
"formula_full": "Pb1 Br1",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.021395205,
"spacegroup": 123
},
{
"id": "jvasp-117868",
"created_at": "2022-09-04T14:38:53.163267Z",
"updated_at": "2022-09-04T14:38:53.163301Z",
"structure_string": "Pb2 Br2\n1.0\n3.929330 0.000000 0.000000\n0.000000 3.929330 0.000000\n-0.000000 0.000000 7.953610\nPb Br\n2 2\ndirect\n0.000000 0.000000 0.634681 Pb\n0.500000 0.500000 0.365319 Pb\n0.000000 0.000000 0.164221 Br\n0.500000 0.500000 0.835779 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 7.7645633285707145,
"density_atomic": 0.03257306991246795,
"volume": 122.80082935839354,
"volume_molar": 18.488096996024662,
"formula_full": "Pb2 Br2",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.059115205,
"spacegroup": 129
},
{
"id": "jvasp-117865",
"created_at": "2022-09-04T14:38:53.566314Z",
"updated_at": "2022-09-04T14:38:53.566338Z",
"structure_string": "Pb2 Br1\n1.0\n5.758778 0.000000 1.645019\n0.000000 3.420564 0.000000\n1.695310 0.000000 6.089804\nPb Br\n2 1\ndirect\n-0.098277 0.000000 0.038846 Pb\n0.031415 0.000000 0.474714 Pb\n0.466863 0.000000 -0.113560 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 7.433585800804014,
"density_atomic": 0.027169171234371545,
"volume": 110.41926800493344,
"volume_molar": 22.165345818062452,
"formula_full": "Pb2 Br1",
"formula_reduced": "Pb2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 0.21696041,
"spacegroup": 38
},
{
"id": "jvasp-117858",
"created_at": "2022-09-04T14:38:53.003326Z",
"updated_at": "2022-09-04T14:38:53.003366Z",
"structure_string": "Pb2 Br2\n1.0\n6.065762 -0.075422 -1.430957\n-2.287997 -3.023995 0.721456\n1.894125 -3.787432 -6.779521\nPb Br\n2 2\ndirect\n0.174097 0.376168 0.616685 Pb\n0.674233 0.376481 0.116552 Pb\n0.039502 0.144026 0.251337 Br\n0.539488 0.144151 0.751314 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 7.854123439909183,
"density_atomic": 0.0329487829621976,
"volume": 121.40053866600266,
"volume_molar": 18.277278304662264,
"formula_full": "Pb2 Br2",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 2.520500000002812e-05,
"spacegroup": 38
},
{
"id": "jvasp-22721",
"created_at": "2022-09-04T14:35:42.934111Z",
"updated_at": "2022-09-04T14:35:42.934134Z",
"structure_string": "Pb2 Br4\n1.0\n7.097100 -0.000000 0.000000\n-0.000000 7.097100 0.000000\n0.000000 0.000000 4.575662\nPb Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.499999 Pb\n0.300673 0.300673 0.000000 Br\n0.699328 0.699328 0.000000 Br\n0.800671 0.199327 0.499999 Br\n0.199327 0.800671 0.499999 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 5.288577085749342,
"density_atomic": 0.026033674177265327,
"volume": 230.47073414015748,
"volume_molar": 23.132120034209432,
"formula_full": "Pb2 Br4",
"formula_reduced": "PbBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0171533333333333,
"spacegroup": 136
},
{
"id": "jvasp-117863",
"created_at": "2022-09-04T14:38:26.044453Z",
"updated_at": "2022-09-04T14:38:26.044479Z",
"structure_string": "Pb1 Br2\n1.0\n5.570105 -0.000000 0.000000\n-2.785052 4.823852 -0.000000\n-0.000000 0.000000 3.549395\nPb Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333334 0.666667 0.000000 Br\n0.666667 0.333334 0.000000 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 6.390177747750127,
"density_atomic": 0.03145643955309131,
"volume": 95.3699796487356,
"volume_molar": 19.14438139076737,
"formula_full": "Pb1 Br2",
"formula_reduced": "PbBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.17969,
"spacegroup": 191
},
{
"id": "jvasp-5449",
"created_at": "2022-09-04T14:38:01.751895Z",
"updated_at": "2022-09-04T14:38:01.751930Z",
"structure_string": "Pb4 Br8\n1.0\n4.759235 0.000000 0.000000\n0.000000 8.039449 0.000000\n0.000000 0.000000 9.669496\nPb Br\n4 8\ndirect\n0.250000 0.734148 0.588852 Pb\n0.750001 0.265852 0.411148 Pb\n0.250000 0.234148 0.911148 Pb\n0.750001 0.765852 0.088852 Pb\n0.250000 0.515438 0.338355 Br\n0.750001 0.484562 0.661646 Br\n0.250000 0.015438 0.161646 Br\n0.750001 0.984562 0.838355 Br\n0.750001 0.358237 0.081505 Br\n0.250000 0.641763 0.918495 Br\n0.750001 0.858237 0.418495 Br\n0.250000 0.141763 0.581506 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pb",
"Br"
],
"chemical_system": "Br-Pb",
"density": 6.588967228003749,
"density_atomic": 0.032435005332672344,
"volume": 369.97064982481106,
"volume_molar": 18.56679441928068,
"formula_full": "Pb4 Br8",
"formula_reduced": "PbBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
}
]
}