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{
"id": "jvasp-123663",
"created_at": "2022-09-04T14:38:55.055649Z",
"updated_at": "2022-09-04T14:38:55.055677Z",
"structure_string": "Ga1 Se2\n1.0\n2.008109 -3.319505 -0.296669\n1.870722 3.240184 -0.000000\n-0.361431 0.208672 5.282653\nGa Se\n1 2\ndirect\n0.000000 0.333316 0.166667 Ga\n0.726330 0.696507 0.438466 Se\n0.273670 -0.029824 0.894867 Se\n",
"nsites": 3,
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"density_atomic": 0.04496828206077021,
"volume": 66.71368934987989,
"volume_molar": 13.39197426279632,
"formula_full": "Ga1 Se2",
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{
"id": "jvasp-123666",
"created_at": "2022-09-04T14:38:55.037892Z",
"updated_at": "2022-09-04T14:38:55.037917Z",
"structure_string": "H1 Se2\n1.0\n2.746838 -3.538859 -0.471050\n1.691324 2.929458 -0.000000\n-0.629350 0.363355 4.377601\nH Se\n1 2\ndirect\n-0.000000 0.000038 0.166667 H\n0.769694 0.884829 0.452545 Se\n0.230304 0.115135 0.880788 Se\n",
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"volume": 60.26901358153189,
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"formula_full": "H1 Se2",
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{
"id": "jvasp-123667",
"created_at": "2022-09-04T14:38:55.118315Z",
"updated_at": "2022-09-04T14:38:55.118341Z",
"structure_string": "He1 Se2\n1.0\n2.504831 -3.631997 -0.463919\n1.892987 3.278748 -0.000000\n-0.517128 0.298564 4.992636\nHe Se\n1 2\ndirect\n0.000000 0.333667 0.166667 He\n0.714415 0.690374 0.566457 Se\n0.285585 -0.024042 0.766877 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.6197877305611694,
"density_atomic": 0.0403875758659564,
"volume": 74.28026901037079,
"volume_molar": 14.910874522370625,
"formula_full": "He1 Se2",
"formula_reduced": "HeSe2",
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"spacegroup": 12
},
{
"id": "jvasp-123668",
"created_at": "2022-09-04T14:38:55.114156Z",
"updated_at": "2022-09-04T14:38:55.114189Z",
"structure_string": "Hf1 Se2\n1.0\n1.877209 -3.260221 0.016550\n1.884831 3.264622 0.000000\n-0.023701 0.013684 6.218069\nHf Se\n1 2\ndirect\n0.000000 0.333342 0.166667 Hf\n0.666622 0.666640 0.420260 Se\n0.333379 0.000018 0.913073 Se\n",
"nsites": 3,
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"elements": [
"Hf",
"Se"
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"chemical_system": "Hf-Se",
"density": 7.319642250296289,
"density_atomic": 0.039309101357891105,
"volume": 76.3182035805498,
"volume_molar": 15.319965483746898,
"formula_full": "Hf1 Se2",
"formula_reduced": "HfSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.980276577777777,
"spacegroup": 164
},
{
"id": "jvasp-123669",
"created_at": "2022-09-04T14:38:52.596298Z",
"updated_at": "2022-09-04T14:38:52.596327Z",
"structure_string": "Hg1 Se2\n1.0\n2.454608 -3.768489 -0.597334\n2.036305 3.526982 -0.000000\n-0.764608 0.441446 5.224453\nHg Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Hg\n0.782240 0.724444 0.450446 Se\n0.217760 -0.057796 0.882888 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"Se"
],
"chemical_system": "Hg-Se",
"density": 7.157565536442908,
"density_atomic": 0.03606917562211365,
"volume": 83.17351168294321,
"volume_molar": 16.69608649527295,
"formula_full": "Hg1 Se2",
"formula_reduced": "HgSe2",
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"spacegroup": 12
},
{
"id": "jvasp-123670",
"created_at": "2022-09-04T14:38:54.816420Z",
"updated_at": "2022-09-04T14:38:54.816449Z",
"structure_string": "Ho1 Se2\n1.0\n2.142258 -3.611238 -0.595530\n2.056296 3.561608 -0.000000\n-0.722302 0.417021 5.884745\nHo Se\n1 2\ndirect\n0.000000 0.333345 0.166667 Ho\n0.773397 0.720026 0.427863 Se\n0.226606 -0.053370 0.905472 Se\n",
"nsites": 3,
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"elements": [
"Ho",
"Se"
],
"chemical_system": "Ho-Se",
"density": 6.193742963276376,
"density_atomic": 0.0346596453449386,
"volume": 86.55599242702853,
"volume_molar": 17.37507900056866,
"formula_full": "Ho1 Se2",
"formula_reduced": "HoSe2",
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"spacegroup": 12
},
{
"id": "jvasp-123671",
"created_at": "2022-09-04T14:38:55.156264Z",
"updated_at": "2022-09-04T14:38:55.156292Z",
"structure_string": "Se2 I1\n1.0\n1.877895 -3.684494 0.060882\n2.251920 3.900437 0.000000\n0.128752 -0.074335 5.766056\nSe I\n2 1\ndirect\n0.735762 0.701204 0.551050 Se\n0.264234 -0.034560 0.782284 Se\n-0.000000 0.333356 0.166667 I\n",
"nsites": 3,
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"elements": [
"Se",
"I"
],
"chemical_system": "I-Se",
"density": 5.253069490823212,
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"volume": 90.03538985822962,
"volume_molar": 18.07352637025784,
"formula_full": "Se2 I1",
"formula_reduced": "Se2I",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-123672",
"created_at": "2022-09-04T14:38:52.658018Z",
"updated_at": "2022-09-04T14:38:52.658042Z",
"structure_string": "In1 Se2\n1.0\n2.127837 -3.526782 -0.326345\n1.990365 3.447412 -0.000000\n-0.407384 0.235203 5.440645\nIn Se\n1 2\ndirect\n0.000001 0.333338 0.166667 In\n0.734228 0.700446 0.447707 Se\n0.265775 -0.033781 0.885626 Se\n",
"nsites": 3,
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"elements": [
"In",
"Se"
],
"chemical_system": "In-Se",
"density": 5.8445247276802705,
"density_atomic": 0.038714682879783274,
"volume": 77.48997994677089,
"volume_molar": 15.555185557634386,
"formula_full": "In1 Se2",
"formula_reduced": "InSe2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-123673",
"created_at": "2022-09-04T14:38:52.665037Z",
"updated_at": "2022-09-04T14:38:52.665074Z",
"structure_string": "Ir1 Se2\n1.0\n1.862071 -3.221516 -0.013289\n1.858880 3.219674 0.000000\n0.023154 -0.013368 5.162128\nIr Se\n1 2\ndirect\n0.000000 0.333338 0.166667 Ir\n0.665505 0.666082 0.422060 Se\n0.334494 0.000576 0.911273 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ir",
"Se"
],
"chemical_system": "Ir-Se",
"density": 9.398512052587844,
"density_atomic": 0.04849458572056079,
"volume": 61.86257610873984,
"volume_molar": 12.418171370101478,
"formula_full": "Ir1 Se2",
"formula_reduced": "IrSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-123674",
"created_at": "2022-09-04T14:38:55.197848Z",
"updated_at": "2022-09-04T14:38:55.197867Z",
"structure_string": "K1 Se2\n1.0\n2.855516 -4.082112 -0.308446\n2.107457 3.650220 -0.000000\n-0.590997 0.341212 4.806422\nK Se\n1 2\ndirect\n0.000000 0.333436 0.166667 K\n0.728245 0.697405 0.614474 Se\n0.271756 -0.030840 0.718858 Se\n",
"nsites": 3,
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"elements": [
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"Se"
],
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"density": 3.6125771274437843,
"density_atomic": 0.033127046536298124,
"volume": 90.56044270994173,
"volume_molar": 18.178924442906165,
"formula_full": "K1 Se2",
"formula_reduced": "KSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-123677",
"created_at": "2022-09-04T14:38:54.338232Z",
"updated_at": "2022-09-04T14:38:54.338255Z",
"structure_string": "Li1 Se2\n1.0\n1.818336 -3.428974 -0.929335\n2.060412 3.568737 -0.000000\n-0.632511 0.365180 5.255224\nLi Se\n1 2\ndirect\n-0.000000 0.333334 0.166667 Li\n0.846119 0.756394 0.427996 Se\n0.153880 -0.089727 0.905337 Se\n",
"nsites": 3,
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"elements": [
"Li",
"Se"
],
"chemical_system": "Li-Se",
"density": 4.000342300749022,
"density_atomic": 0.043838065579399746,
"volume": 68.43367654000114,
"volume_molar": 13.737241094939888,
"formula_full": "Li1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-123679",
"created_at": "2022-09-04T14:38:52.730505Z",
"updated_at": "2022-09-04T14:38:52.730531Z",
"structure_string": "Mg1 Se2\n1.0\n1.793342 -3.568046 -0.785312\n2.193349 3.798990 -0.000000\n-0.877633 0.506701 5.331486\nMg Se\n1 2\ndirect\n0.000000 0.333348 0.166667 Mg\n0.877341 0.771996 0.421616 Se\n0.122662 -0.105343 0.911719 Se\n",
"nsites": 3,
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],
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"volume": 74.55577136128629,
"volume_molar": 14.966178320268096,
"formula_full": "Mg1 Se2",
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"spacegroup": 12
}
]
}