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{
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"results": [
{
"id": "jvasp-108927",
"created_at": "2022-09-04T14:38:27.576315Z",
"updated_at": "2022-09-04T14:38:27.576337Z",
"structure_string": "Na1 Li1 Cd1 S2\n1.0\n4.124134 -0.000000 0.000000\n-2.062066 3.571605 0.000000\n-0.000000 -0.000000 6.986526\nNa Li Cd S\n1 1 1 2\ndirect\n0.333333 0.666668 0.975285 Na\n0.666666 0.333334 0.671314 Li\n0.000000 0.000000 0.378927 Cd\n0.666666 0.333334 0.233486 S\n0.000000 0.000000 0.740989 S\n",
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"volume_molar": 12.394767014672182,
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{
"id": "jvasp-108727",
"created_at": "2022-09-04T14:38:27.874461Z",
"updated_at": "2022-09-04T14:38:27.874490Z",
"structure_string": "U1 Mn1 Fe1 Si2\n1.0\n3.710853 0.000000 1.476193\n-0.587236 3.664094 1.476193\n0.004868 0.005710 5.390030\nU Mn Fe Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.749999 0.500000 Mn\n0.749999 0.250000 0.500000 Fe\n0.368875 0.368875 0.262249 Si\n0.631124 0.631124 0.737751 Si\n",
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"Mn",
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"volume_molar": 8.819451168163052,
"formula_full": "U1 Mn1 Fe1 Si2",
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{
"id": "jvasp-110071",
"created_at": "2022-09-04T14:38:17.229274Z",
"updated_at": "2022-09-04T14:38:17.229300Z",
"structure_string": "Sm2 Si2 Ru4 C2\n1.0\n5.893461 -0.001655 0.000000\n-4.613682 3.666991 0.000000\n0.000000 -0.000000 7.183611\nSm Si Ru C\n2 2 4 2\ndirect\n0.549237 0.450762 0.250000 Sm\n0.450762 0.549237 0.750000 Sm\n0.270744 0.729255 0.250000 Si\n0.729255 0.270743 0.750000 Si\n0.835401 0.164597 0.057549 Ru\n0.164598 0.835402 0.942450 Ru\n0.164598 0.835402 0.557549 Ru\n0.835401 0.164597 0.442450 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"C"
],
"chemical_system": "C-Ru-Si-Sm",
"density": 8.40147599917511,
"density_atomic": 0.06443627202234593,
"volume": 155.19209423742092,
"volume_molar": 9.345886363369338,
"formula_full": "Sm2 Si2 Ru4 C2",
"formula_reduced": "SmSiRu2C",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-110228",
"created_at": "2022-09-04T14:38:28.371306Z",
"updated_at": "2022-09-04T14:38:28.371323Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.600061 0.000000 0.000000\n-0.000000 4.444387 1.320911\n-0.000000 0.029396 6.764850\nK S O F\n2 2 4 2\ndirect\n0.245453 0.347867 0.294461 K\n0.745453 0.652134 0.705539 K\n0.725628 0.955259 0.157173 S\n0.225628 0.044743 0.842827 S\n0.034419 0.165173 0.691171 O\n0.534419 0.834829 0.308829 O\n0.756624 0.283387 0.119419 O\n0.256624 0.716614 0.880581 O\n0.987876 0.823899 0.327868 F\n0.487876 0.176103 0.672132 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"S",
"O",
"F"
],
"chemical_system": "F-K-O-S",
"density": 2.4127279706105327,
"density_atomic": 0.059470070436100475,
"volume": 168.15181025798213,
"volume_molar": 10.126338704223805,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.8171290565,
"spacegroup": 4
},
{
"id": "jvasp-109417",
"created_at": "2022-09-04T14:38:12.443230Z",
"updated_at": "2022-09-04T14:38:12.443257Z",
"structure_string": "Ba1 Fe1 O2 F1\n1.0\n3.895267 -0.000000 0.000000\n0.000000 3.895267 0.000000\n-0.000000 -0.000000 4.347479\nBa Fe O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 F\n",
"nsites": 5,
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"elements": [
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"O",
"F"
],
"chemical_system": "Ba-F-Fe-O",
"density": 6.146502000566323,
"density_atomic": 0.07579805265511803,
"volume": 65.9647553578989,
"volume_molar": 7.944980839284627,
"formula_full": "Ba1 Fe1 O2 F1",
"formula_reduced": "BaFeO2F",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.1766897505000002,
"spacegroup": 123
},
{
"id": "jvasp-29447",
"created_at": "2022-09-04T14:38:06.893754Z",
"updated_at": "2022-09-04T14:38:06.893773Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n3.702489 -0.000000 -0.000000\n-1.851244 6.245937 -0.148444\n-0.000000 -0.090466 8.921943\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.216682 0.433364 0.786236 Bi\n0.783319 0.566636 0.213765 Bi\n0.119291 0.238581 0.046548 S\n0.556476 0.112952 0.749867 S\n0.880710 0.761419 0.953452 S\n0.443525 0.887048 0.250133 S\n0.127775 0.255550 0.450838 Br\n0.872226 0.744450 0.549162 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"S",
"Br"
],
"chemical_system": "Bi-Br-Mn-S",
"density": 6.568141254729863,
"density_atomic": 0.04847902208456596,
"volume": 206.27478793933125,
"volume_molar": 12.422158082098033,
"formula_full": "Mn2 Bi2 S4 Br2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-43686",
"created_at": "2022-09-04T14:38:11.304681Z",
"updated_at": "2022-09-04T14:38:11.304706Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5326044823404295,
"density_atomic": 0.09179631194920015,
"volume": 217.8736767885397,
"volume_molar": 6.560329747596655,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.0017282612758618,
"spacegroup": 15
},
{
"id": "jvasp-109322",
"created_at": "2022-09-04T14:38:27.619686Z",
"updated_at": "2022-09-04T14:38:27.619718Z",
"structure_string": "Tb2 P2 Os4 C2\n1.0\n5.902177 -0.005906 0.000000\n-4.647711 3.637928 0.000000\n-0.000000 0.000000 7.068721\nTb P Os C\n2 2 4 2\ndirect\n0.543829 0.456171 0.250000 Tb\n0.456172 0.543828 0.750000 Tb\n0.268763 0.731238 0.250000 P\n0.731238 0.268762 0.750000 P\n0.834321 0.165678 0.052149 Os\n0.165680 0.834321 0.947851 Os\n0.165680 0.834321 0.552148 Os\n0.834321 0.165678 0.447851 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tb",
"P",
"Os",
"C"
],
"chemical_system": "C-Os-P-Tb",
"density": 12.759284901377724,
"density_atomic": 0.06597028908118696,
"volume": 151.5833891176891,
"volume_molar": 9.12856506144576,
"formula_full": "Tb2 P2 Os4 C2",
"formula_reduced": "TbPOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.66281678,
"spacegroup": 63
},
{
"id": "jvasp-109169",
"created_at": "2022-09-04T14:38:11.296165Z",
"updated_at": "2022-09-04T14:38:11.296195Z",
"structure_string": "La1 Cu1 Si2 Ni1\n1.0\n3.853388 -0.024157 -4.170308\n-0.607483 3.805279 -4.170308\n0.020738 0.024157 5.677996\nLa Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250001 0.750000 0.500001 Cu\n0.627762 0.627761 -0.000000 Si\n0.372239 0.372238 -0.000000 Si\n0.750001 0.250000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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"Cu",
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],
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"density": 6.276168940782574,
"density_atomic": 0.059555755607171884,
"volume": 83.95494186959631,
"volume_molar": 10.111769548726532,
"formula_full": "La1 Cu1 Si2 Ni1",
"formula_reduced": "LaCuSi2Ni",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.7315750099999998,
"spacegroup": 119
},
{
"id": "jvasp-39100",
"created_at": "2022-09-04T14:37:38.532462Z",
"updated_at": "2022-09-04T14:37:38.532472Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n0.000000 5.398395 -0.002625\n5.022557 0.000000 0.000000\n0.000000 -2.443965 -4.827215\nSi Ge N O\n2 2 4 2\ndirect\n0.165866 0.314915 0.519812 Si\n0.834136 0.814916 0.480188 Si\n0.522047 0.316445 0.176114 Ge\n0.477955 0.816445 0.823886 Ge\n0.589736 0.674667 0.172460 N\n0.151212 0.653861 0.576277 N\n0.848790 0.153861 0.423723 N\n0.410266 0.174667 0.827540 N\n0.255340 0.244111 0.274354 O\n0.744662 0.744111 0.725646 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.671719376267458,
"density_atomic": 0.07638479560262673,
"volume": 130.91610602746863,
"volume_molar": 7.883952182485006,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.31821491,
"spacegroup": 4
},
{
"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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"elements": [
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],
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"density": 6.726781390486635,
"density_atomic": 0.030399028969964118,
"volume": 328.9578759203309,
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"formula_full": "Ba2 Yb2 Cd2 Sb4",
"formula_reduced": "BaYbCdSb2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.0,
"spacegroup": 36
},
{
"id": "jvasp-23959",
"created_at": "2022-09-04T14:37:44.721086Z",
"updated_at": "2022-09-04T14:37:44.721098Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.169622 -0.000000 0.000000\n-0.000000 7.957642 0.000000\n0.000000 0.000000 8.363844\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.256215 0.046068 Rb\n0.250000 0.743785 0.953932 Rb\n0.750000 0.756215 0.453932 Rb\n0.250000 0.243785 0.546067 Rb\n0.558756 0.468387 0.764490 H\n0.058756 0.531613 0.235509 H\n0.441244 0.031613 0.264491 H\n0.941244 0.968386 0.735509 H\n0.941244 0.468387 0.764490 H\n0.058756 0.031613 0.264491 H\n0.558756 0.968386 0.735509 H\n0.441244 0.531613 0.235509 H\n0.750000 0.506484 0.701629 O\n0.250000 0.493516 0.298371 O\n0.750000 0.006484 0.798371 O\n0.250000 0.993516 0.201629 O\n0.750000 0.601983 0.140152 F\n0.750000 0.101983 0.359848 F\n0.250000 0.898017 0.640151 F\n0.250000 0.398017 0.859848 F\n",
"nsites": 20,
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],
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"density": 2.9315176893373014,
"density_atomic": 0.07206808617304543,
"volume": 277.5153478056464,
"volume_molar": 8.3561824377298,
"formula_full": "Rb4 H8 O4 F4",
"formula_reduced": "RbH2OF",
"formula_anonymous": "ABCD2",
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"spacegroup": 62
}
]
}