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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4642",
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"results": [
{
"id": "jvasp-41340",
"created_at": "2022-09-04T14:37:39.224007Z",
"updated_at": "2022-09-04T14:37:39.224034Z",
"structure_string": "Ba2 Yb2 Cd2 Sb4\n1.0\n4.742325 -0.000000 -0.000000\n0.000000 -0.000000 7.395827\n2.371162 -9.379123 -0.000000\nYb Ba Cd Sb\n2 2 2 4\ndirect\n0.480598 0.222214 0.038807 Yb\n0.519403 0.722215 0.961193 Yb\n0.302420 0.526541 0.395162 Ba\n0.697580 0.026539 0.604838 Ba\n0.906424 0.892470 0.187150 Cd\n0.093576 0.392469 0.812849 Cd\n0.940694 0.500823 0.118615 Sb\n0.333841 0.013814 0.332319 Sb\n0.666160 0.513815 0.667679 Sb\n0.059308 0.000822 0.881384 Sb\n",
"nsites": 10,
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],
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"density": 6.726781390486635,
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"volume": 328.9578759203309,
"volume_molar": 19.81030632902847,
"formula_full": "Ba2 Yb2 Cd2 Sb4",
"formula_reduced": "BaYbCdSb2",
"formula_anonymous": "ABCD2",
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"spacegroup": 36
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{
"id": "jvasp-36964",
"created_at": "2022-09-04T14:38:03.896798Z",
"updated_at": "2022-09-04T14:38:03.896830Z",
"structure_string": "Rb2 Pb2 Br6\n1.0\n0.000000 4.441303 0.003186\n11.329881 0.000000 0.000000\n0.000000 -2.215194 -7.138474\nRb Pb Br\n2 2 6\ndirect\n0.750105 0.009551 0.500204 Rb\n0.249895 0.509551 0.499795 Rb\n0.999987 0.759544 -0.000014 Pb\n0.000012 0.259544 0.000013 Pb\n0.642164 0.707683 0.284354 Br\n0.357835 0.207683 0.715645 Br\n0.642197 0.311382 0.284396 Br\n0.357802 0.811382 0.715603 Br\n0.068663 0.009541 0.137277 Br\n0.931336 0.509541 0.862721 Br\n",
"nsites": 10,
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"elements": [
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"Pb",
"Br"
],
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"density": 4.92329905311273,
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"volume": 359.12401283434787,
"volume_molar": 21.626953555844896,
"formula_full": "Rb2 Pb2 Br6",
"formula_reduced": "RbPbBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-41438",
"created_at": "2022-09-04T14:37:34.889185Z",
"updated_at": "2022-09-04T14:37:34.889216Z",
"structure_string": "Lu1 Mg1 Zn2\n1.0\n-0.000000 3.354675 3.354675\n3.354675 0.000000 3.354675\n3.354675 3.354675 -0.000000\nLu Mg Zn\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Lu\n0.750002 0.750002 0.750002 Mg\n0.000000 0.000000 0.000000 Zn\n0.499999 0.499999 0.499999 Zn\n",
"nsites": 4,
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"elements": [
"Lu",
"Mg",
"Zn"
],
"chemical_system": "Lu-Mg-Zn",
"density": 7.2593897323014875,
"density_atomic": 0.05297593603529457,
"volume": 75.50598062741258,
"volume_molar": 11.367691089002793,
"formula_full": "Lu1 Mg1 Zn2",
"formula_reduced": "LuMgZn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"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,
"nelements": 3,
"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",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41320",
"created_at": "2022-09-04T14:37:41.062874Z",
"updated_at": "2022-09-04T14:37:41.062892Z",
"structure_string": "Na1 Sr1 Au2\n1.0\n0.000582 3.689724 3.689724\n3.689724 0.000582 3.689724\n3.689724 3.689724 0.000582\nNa Sr Au\n1 1 2\ndirect\n0.249996 0.249996 0.249996 Na\n0.750002 0.750002 0.750002 Sr\n0.500056 0.500056 0.500056 Au\n-0.000056 -0.000056 -0.000056 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Au"
],
"chemical_system": "Au-Na-Sr",
"density": 8.341388162290635,
"density_atomic": 0.039824572253153626,
"volume": 100.4405012707512,
"volume_molar": 15.121670916435566,
"formula_full": "Na1 Sr1 Au2",
"formula_reduced": "NaSrAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38452",
"created_at": "2022-09-04T14:37:46.139735Z",
"updated_at": "2022-09-04T14:37:46.139764Z",
"structure_string": "Pr1 Mg1 Tl2\n1.0\n0.000000 3.788528 3.788528\n3.788528 0.000000 3.788528\n3.788528 3.788528 0.000000\nPr Mg Tl\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Pr-Tl",
"density": 8.764028681686248,
"density_atomic": 0.03678057307056368,
"volume": 108.75306353508914,
"volume_molar": 16.37315641723825,
"formula_full": "Pr1 Mg1 Tl2",
"formula_reduced": "PrMgTl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-35267",
"created_at": "2022-09-04T14:38:03.020727Z",
"updated_at": "2022-09-04T14:38:03.020751Z",
"structure_string": "Na8 Zn4 S8\n1.0\n0.000000 6.853022 0.031372\n7.055452 0.000000 0.000000\n0.000000 -0.529329 -8.799031\nNa Zn S\n8 4 8\ndirect\n0.546607 0.674967 0.678225 Na\n0.953392 0.174967 0.321775 Na\n0.453392 0.325033 0.321775 Na\n0.046607 0.825033 0.678225 Na\n0.512219 0.764262 0.052873 Na\n0.987781 0.264263 0.947127 Na\n0.487781 0.235737 0.947127 Na\n0.012219 0.735737 0.052873 Na\n0.344237 0.903463 0.370420 Zn\n0.155762 0.403463 0.629580 Zn\n0.655762 0.096536 0.629580 Zn\n0.844237 0.596536 0.370420 Zn\n0.302624 0.106654 0.591571 S\n0.197375 0.606654 0.408429 S\n0.697375 0.893346 0.408430 S\n0.802624 0.393346 0.591571 S\n0.246252 0.044452 0.143656 S\n0.253748 0.544452 0.856344 S\n0.753748 0.955547 0.856344 S\n0.746252 0.455547 0.143657 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Zn",
"S"
],
"chemical_system": "Na-S-Zn",
"density": 2.74100536206762,
"density_atomic": 0.047022725506421684,
"volume": 425.3262605390385,
"volume_molar": 12.806873049452618,
"formula_full": "Na8 Zn4 S8",
"formula_reduced": "Na2ZnS2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-34769",
"created_at": "2022-09-04T14:37:53.241723Z",
"updated_at": "2022-09-04T14:37:53.241745Z",
"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Cl"
],
"chemical_system": "Ba-Cl",
"density": 3.906475489124365,
"density_atomic": 0.03389281998404666,
"volume": 354.05729017675117,
"volume_molar": 17.76819032123801,
"formula_full": "Ba4 Cl8",
"formula_reduced": "BaCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-41506",
"created_at": "2022-09-04T14:37:50.802158Z",
"updated_at": "2022-09-04T14:37:50.802177Z",
"structure_string": "Zn3 Ir1\n1.0\n-1.864384 1.864384 4.071942\n1.864384 -1.864384 4.071942\n1.864384 1.864384 -4.071942\nZn Ir\n3 1\ndirect\n0.749998 0.250000 0.499998 Zn\n0.250000 0.749998 0.499998 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Ir"
],
"chemical_system": "Ir-Zn",
"density": 11.393186484582012,
"density_atomic": 0.07065252416182827,
"volume": 56.61510395351306,
"volume_molar": 8.523603128752205,
"formula_full": "Zn3 Ir1",
"formula_reduced": "Zn3Ir",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-33823",
"created_at": "2022-09-04T14:38:03.095073Z",
"updated_at": "2022-09-04T14:38:03.095098Z",
"structure_string": "Lu2 Cl6\n1.0\n8.964866 0.000000 -0.000000\n-4.482434 7.763803 -0.000000\n-0.000000 0.000000 3.491811\nLu Cl\n2 6\ndirect\n0.666668 0.333334 0.249999 Lu\n0.333334 0.666667 0.750000 Lu\n0.790939 0.209062 0.750000 Cl\n0.418127 0.209062 0.750000 Cl\n0.790939 0.581874 0.750000 Cl\n0.209063 0.790938 0.249999 Cl\n0.581876 0.790938 0.249999 Cl\n0.209064 0.418128 0.249999 Cl\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cl-Lu",
"density": 3.8443234979764758,
"density_atomic": 0.032917053155116026,
"volume": 243.03512110580976,
"volume_molar": 18.294896361535418,
"formula_full": "Lu2 Cl6",
"formula_reduced": "LuCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-40431",
"created_at": "2022-09-04T14:37:43.562953Z",
"updated_at": "2022-09-04T14:37:43.562984Z",
"structure_string": "Ac1 Cd1 Ag2\n1.0\n0.000000 3.705012 3.705012\n3.705012 0.000000 3.705012\n3.705012 3.705012 -0.000000\nAc Cd Ag\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750001 0.750001 0.750001 Cd\n0.500001 0.500001 0.500001 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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],
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"density": 9.06271985048776,
"density_atomic": 0.03932431251731996,
"volume": 101.71824359900111,
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"formula_full": "Ac1 Cd1 Ag2",
"formula_reduced": "AcCdAg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-16579",
"created_at": "2022-09-04T14:38:01.702865Z",
"updated_at": "2022-09-04T14:38:01.702890Z",
"structure_string": "Mn1 Zn3\n1.0\n3.812552 -0.000000 -0.000000\n-0.000000 3.812552 -0.000000\n0.000000 -0.000000 3.812552\nMn Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n",
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"volume": 55.41755071842715,
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"formula_full": "Mn1 Zn3",
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"spacegroup": 221
}
]
}