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{
"id": "jvasp-87081",
"created_at": "2022-09-04T14:36:02.706184Z",
"updated_at": "2022-09-04T14:36:02.706208Z",
"structure_string": "Hf4 Ni2\n1.0\n4.501960 0.000000 2.589824\n2.250980 4.523061 1.294912\n-0.004418 0.000000 5.215531\nHf Ni\n4 2\ndirect\n0.663022 0.173955 0.499999 Hf\n0.836978 0.500000 0.826044 Hf\n0.336978 0.826045 0.500000 Hf\n0.163022 0.500000 0.173955 Hf\n0.750000 -0.000000 -0.000001 Ni\n0.250000 -0.000000 -0.000000 Ni\n",
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{
"id": "jvasp-87082",
"created_at": "2022-09-04T14:36:06.874113Z",
"updated_at": "2022-09-04T14:36:06.874132Z",
"structure_string": "Ti6 Fe6 Si6\n1.0\n5.599768 0.000000 -2.730465\n-1.660106 5.862779 -3.404625\n0.010033 -0.012821 7.127945\nTi Fe Si\n6 6 6\ndirect\n0.036286 0.022421 0.544841 Ti\n0.105438 0.554969 0.609938 Ti\n0.916534 0.247047 0.994092 Ti\n0.491444 0.977579 0.455159 Ti\n0.922442 0.752953 0.005907 Ti\n0.495500 0.445032 0.390061 Ti\n0.743398 0.590112 0.246565 Fe\n0.496832 0.843546 0.753434 Fe\n0.251444 -0.000000 -0.000000 Fe\n0.251444 0.500000 0.000000 Fe\n0.743398 0.156454 0.246565 Fe\n0.496832 0.409889 0.753434 Fe\n0.828100 0.824597 0.665458 Si\n0.474737 0.219878 0.939757 Si\n0.828100 0.340863 0.665458 Si\n0.162642 0.659138 0.334542 Si\n0.162642 0.175403 0.334541 Si\n0.534979 0.780122 0.060243 Si\n",
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"volume": 233.86993567620158,
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"formula_full": "Ti6 Fe6 Si6",
"formula_reduced": "TiFeSi",
"formula_anonymous": "ABC",
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"spacegroup": 46
},
{
"id": "jvasp-87084",
"created_at": "2022-09-04T14:36:13.629506Z",
"updated_at": "2022-09-04T14:36:13.629536Z",
"structure_string": "Ce2 Si2 Ru2\n1.0\n4.219519 0.000000 0.000000\n0.000000 4.219519 -0.000000\n-0.000000 -0.000000 6.709244\nCe Si Ru\n2 2 2\ndirect\n0.250000 0.250000 0.679397 Ce\n0.750000 0.750000 0.320602 Ce\n0.250000 0.250000 0.190114 Si\n0.750000 0.750000 0.809885 Si\n0.750000 0.250000 0.000000 Ru\n0.250000 0.750000 0.000000 Ru\n",
"nsites": 6,
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"elements": [
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"Ru"
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"density": 7.486347852104717,
"density_atomic": 0.05022868059851668,
"volume": 119.45366528654525,
"volume_molar": 11.989446444225019,
"formula_full": "Ce2 Si2 Ru2",
"formula_reduced": "CeSiRu",
"formula_anonymous": "ABC",
"energy_above_hull": 2.670944866666667,
"spacegroup": 129
},
{
"id": "jvasp-87088",
"created_at": "2022-09-04T14:36:19.190948Z",
"updated_at": "2022-09-04T14:36:19.190977Z",
"structure_string": "Hg4 Pd4\n1.0\n5.304728 -0.000000 0.000000\n0.000000 5.304728 0.000000\n0.000000 0.000000 5.304728\nHg Pd\n4 4\ndirect\n0.843257 0.656744 0.343257 Hg\n0.656744 0.343257 0.843257 Hg\n0.343257 0.843257 0.656744 Hg\n0.156743 0.156743 0.156743 Hg\n0.152814 0.347187 0.652814 Pd\n0.347187 0.652814 0.152814 Pd\n0.652814 0.152814 0.347187 Pd\n0.847187 0.847187 0.847187 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 13.660677836821002,
"density_atomic": 0.05359208158612288,
"volume": 149.27578409403523,
"volume_molar": 11.236997298420615,
"formula_full": "Hg4 Pd4",
"formula_reduced": "HgPd",
"formula_anonymous": "AB",
"energy_above_hull": 0.5433852333333333,
"spacegroup": 198
},
{
"id": "jvasp-87089",
"created_at": "2022-09-04T14:35:42.872247Z",
"updated_at": "2022-09-04T14:35:42.872270Z",
"structure_string": "Ce2 B4 Ir4\n1.0\n5.381681 -0.015886 -1.476199\n-2.835169 4.574336 -1.476199\n0.011054 0.019789 6.133583\nCe B Ir\n2 4 4\ndirect\n0.125000 0.875001 0.750000 Ce\n0.874999 0.124999 0.249999 Ce\n0.805245 0.194754 0.749999 B\n0.555245 0.444754 0.250000 B\n0.444754 0.555246 0.749999 B\n0.194754 0.805246 0.250000 B\n0.754699 0.504699 0.009398 Ir\n0.504699 0.754700 0.509398 Ir\n0.245300 0.495301 0.990601 Ir\n0.495300 0.245301 0.490601 Ir\n",
"nsites": 10,
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"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ce-Ir",
"density": 12.009834292531936,
"density_atomic": 0.06621074738259768,
"volume": 151.03288205183927,
"volume_molar": 9.095412751046537,
"formula_full": "Ce2 B4 Ir4",
"formula_reduced": "Ce(BIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.198816573333334,
"spacegroup": 70
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{
"id": "jvasp-8709",
"created_at": "2022-09-04T14:36:49.002583Z",
"updated_at": "2022-09-04T14:36:49.002592Z",
"structure_string": "Sn1 Au5\n1.0\n4.624831 0.004242 3.370017\n1.716466 4.294510 3.370017\n0.006258 0.004242 5.722415\nSn Au\n1 5\ndirect\n0.000018 0.000018 0.000018 Sn\n0.671414 0.671412 0.671413 Au\n0.500018 0.174592 0.825441 Au\n0.825442 0.500017 0.174594 Au\n0.174594 0.825441 0.500017 Au\n0.328619 0.328618 0.328619 Au\n",
"nsites": 6,
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"elements": [
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"volume": 113.48135279604732,
"volume_molar": 11.390011336216944,
"formula_full": "Sn1 Au5",
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"formula_anonymous": "AB5",
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"spacegroup": 155
},
{
"id": "jvasp-87091",
"created_at": "2022-09-04T14:35:49.572557Z",
"updated_at": "2022-09-04T14:35:49.572586Z",
"structure_string": "K3 Na1 Se2 O8\n1.0\n5.861395 0.000000 -0.000000\n-2.930697 5.076116 -0.000000\n-0.000000 -0.000000 7.509885\nK Na Se O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.666666 0.333333 0.159473 K\n0.333333 0.666667 0.840527 K\n0.000000 0.000000 0.000000 Na\n0.666666 0.333333 0.719469 Se\n0.333333 0.666667 0.280530 Se\n0.358760 0.179380 0.801036 O\n0.820619 0.179380 0.801036 O\n0.820619 0.641241 0.801036 O\n0.179380 0.820621 0.198963 O\n0.641240 0.820621 0.198963 O\n0.179380 0.358760 0.198963 O\n0.333333 0.666667 0.500477 O\n0.666666 0.333333 0.499522 O\n",
"nsites": 14,
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"elements": [
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"Na",
"Se",
"O"
],
"chemical_system": "K-Na-O-Se",
"density": 3.167353929256793,
"density_atomic": 0.06265593589353623,
"volume": 223.44251666415985,
"volume_molar": 9.611444908001545,
"formula_full": "K3 Na1 Se2 O8",
"formula_reduced": "K3Na(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.5328212666666663,
"spacegroup": 164
},
{
"id": "jvasp-87093",
"created_at": "2022-09-04T14:35:53.350901Z",
"updated_at": "2022-09-04T14:35:53.350936Z",
"structure_string": "Ca2 Pt3 O8\n1.0\n5.418836 -0.032163 3.158401\n1.799563 5.111397 3.158401\n-0.045709 -0.032163 6.271937\nCa Pt O\n2 3 8\ndirect\n0.855356 0.855358 0.855356 Ca\n0.144643 0.144644 0.144644 Ca\n0.500000 0.000001 0.500000 Pt\n-0.000001 0.500001 0.500000 Pt\n0.500000 0.500001 -0.000000 Pt\n0.603799 0.603800 0.603799 O\n0.396200 0.396201 0.396200 O\n0.112860 0.112861 0.559704 O\n0.112860 0.559704 0.112860 O\n0.559704 0.112861 0.112860 O\n0.887140 0.440298 0.887139 O\n0.887139 0.887141 0.440296 O\n0.440296 0.887141 0.887140 O\n",
"nsites": 13,
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"elements": [
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"Pt",
"O"
],
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"density": 7.520179380749791,
"density_atomic": 0.07420420338998872,
"volume": 175.19223178877087,
"volume_molar": 8.115632922234806,
"formula_full": "Ca2 Pt3 O8",
"formula_reduced": "Ca2Pt3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.3649002338461536,
"spacegroup": 166
},
{
"id": "jvasp-87094",
"created_at": "2022-09-04T14:35:59.762664Z",
"updated_at": "2022-09-04T14:35:59.762689Z",
"structure_string": "Rb4 Mn2 S4\n1.0\n5.859638 0.000000 -2.468218\n-1.298522 6.174194 -3.082737\n-0.034271 0.047948 8.108244\nRb Mn S\n4 2 4\ndirect\n0.648581 0.807370 0.297162 Rb\n0.351420 0.192629 0.702837 Rb\n0.851420 0.510208 0.702837 Rb\n0.148581 0.489792 0.297162 Rb\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.400206 0.714554 0.800410 S\n0.599795 0.285446 0.199589 S\n0.099795 0.914144 0.199589 S\n0.900206 0.085856 0.800410 S\n",
"nsites": 10,
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"elements": [
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"Mn",
"S"
],
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"density": 3.277696342184061,
"density_atomic": 0.034031897681821945,
"volume": 293.84197418239995,
"volume_molar": 17.695577297226986,
"formula_full": "Rb4 Mn2 S4",
"formula_reduced": "Rb2MnS2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.1015614482758616,
"spacegroup": 72
},
{
"id": "jvasp-87095",
"created_at": "2022-09-04T14:36:03.438204Z",
"updated_at": "2022-09-04T14:36:03.438235Z",
"structure_string": "K4 Mn2 Se4\n1.0\n5.960919 0.000000 -2.556911\n-1.321745 6.172864 -3.081379\n-0.035866 0.060221 8.143180\nK Mn Se\n4 2 4\ndirect\n0.145863 0.479975 0.291725 K\n0.854137 0.520024 0.708275 K\n0.354137 0.188249 0.708275 K\n0.645863 0.811750 0.291725 K\n0.250000 -0.000000 0.000000 Mn\n0.750000 -0.000000 0.000000 Mn\n0.893830 0.092212 0.787662 Se\n0.106170 0.907787 0.212337 Se\n0.606169 0.304550 0.212338 Se\n0.393831 0.695449 0.787662 Se\n",
"nsites": 10,
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],
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"density": 3.2179795075325797,
"density_atomic": 0.033291215063504125,
"volume": 300.37954400056174,
"volume_molar": 18.089278953959962,
"formula_full": "K4 Mn2 Se4",
"formula_reduced": "K2MnSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.9066699949425284,
"spacegroup": 72
},
{
"id": "jvasp-87096",
"created_at": "2022-09-04T14:36:11.138089Z",
"updated_at": "2022-09-04T14:36:11.138115Z",
"structure_string": "Rb4 Mn2 Se4\n1.0\n6.099670 0.000000 -2.577445\n-1.330325 6.374009 -3.148289\n-0.031771 0.054387 8.431142\nRb Mn Se\n4 2 4\ndirect\n0.646992 0.811957 0.293985 Rb\n0.353009 0.188044 0.706016 Rb\n0.853009 0.517974 0.706016 Rb\n0.146992 0.482027 0.293985 Rb\n0.750000 -0.000000 0.000000 Mn\n0.250000 -0.000000 0.000000 Mn\n0.602283 0.291100 0.204566 Se\n0.897717 0.086534 0.795435 Se\n0.102284 0.913466 0.204566 Se\n0.397718 0.708900 0.795434 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.8800130824263497,
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"volume": 328.50628464210024,
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"formula_full": "Rb4 Mn2 Se4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-87097",
"created_at": "2022-09-04T14:36:17.876629Z",
"updated_at": "2022-09-04T14:36:17.876658Z",
"structure_string": "K4 Mn2 Te4\n1.0\n6.356351 -0.000000 -2.736488\n-1.364141 6.507033 -3.168646\n-0.026534 0.057564 8.688917\nK Mn Te\n4 2 4\ndirect\n0.143189 0.465516 0.286378 K\n0.856811 0.534483 0.713622 K\n0.356811 0.179138 0.713622 K\n0.643189 0.820861 0.286377 K\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.890982 0.092323 0.781963 Te\n0.109019 0.907676 0.218036 Te\n0.609018 0.310361 0.218036 Te\n0.390982 0.689638 0.781963 Te\n",
"nsites": 10,
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],
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"volume": 360.2839783213498,
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"formula_full": "K4 Mn2 Te4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 72
}
]
}