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{
"id": "jvasp-103727",
"created_at": "2022-09-04T14:36:39.959253Z",
"updated_at": "2022-09-04T14:36:39.959271Z",
"structure_string": "Ba1 Bi1 Br1 O2\n1.0\n3.908774 -0.048238 -6.295776\n-0.358782 3.892572 -6.295776\n0.044544 0.048238 7.410353\nBa Bi Br O\n1 1 1 2\ndirect\n0.857764 0.857764 -0.000002 Ba\n0.168485 0.168485 -0.000000 Bi\n0.494895 0.494895 -0.000001 Br\n0.739427 0.239428 0.499998 O\n0.239427 0.739428 0.499999 O\n",
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{
"id": "jvasp-21417",
"created_at": "2022-09-04T14:36:53.395438Z",
"updated_at": "2022-09-04T14:36:53.395455Z",
"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.713614968967091,
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"volume": 304.9603272762083,
"volume_molar": 8.347790986695426,
"formula_full": "Sr6 Zn2 Ir2 O12",
"formula_reduced": "Sr3ZnIrO6",
"formula_anonymous": "ABC3D6",
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{
"id": "jvasp-107334",
"created_at": "2022-09-04T14:36:44.377284Z",
"updated_at": "2022-09-04T14:36:44.377304Z",
"structure_string": "Ho3 Mn3 Ga2 Si1\n1.0\n6.832079 0.000000 0.000000\n-3.416039 5.916754 0.000000\n-0.000000 -0.000000 4.136141\nHo Mn Ga Si\n3 3 2 1\ndirect\n0.003125 0.425315 0.500000 Ho\n0.574685 0.577809 0.500000 Ho\n0.422190 0.996874 0.500000 Ho\n0.010757 0.778983 -0.000000 Mn\n0.221017 0.231774 -0.000000 Mn\n0.768225 0.989242 -0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 -0.000000 Ga\n0.333333 0.666666 -0.000000 Si\n",
"nsites": 9,
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"elements": [
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],
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"density": 8.214754809377556,
"density_atomic": 0.053828314547307715,
"volume": 167.198250134513,
"volume_molar": 11.187682190396957,
"formula_full": "Ho3 Mn3 Ga2 Si1",
"formula_reduced": "Ho3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 174
},
{
"id": "jvasp-103799",
"created_at": "2022-09-04T14:36:44.382718Z",
"updated_at": "2022-09-04T14:36:44.382743Z",
"structure_string": "H8 C8 S2 O2\n1.0\n5.383159 0.042803 0.121232\n0.913394 5.954392 1.130878\n-0.084793 0.027728 6.654701\nH C S O\n8 8 2 2\ndirect\n0.673711 0.373841 0.416573 H\n0.175530 0.874559 0.915975 H\n0.171283 0.111269 0.368972 H\n0.671609 0.611008 0.869545 H\n0.376025 0.932759 0.707288 H\n0.874929 0.432937 0.208520 H\n0.116025 0.836395 0.352028 H\n0.616241 0.336257 0.852250 H\n0.294867 0.596747 0.770257 C\n0.794389 0.096659 0.270444 C\n0.484795 0.448450 0.124392 C\n0.985390 0.948645 0.624323 C\n0.715104 0.345541 0.259692 C\n0.030583 0.996775 0.394132 C\n0.216112 0.845744 0.759135 C\n0.530753 0.496650 0.894307 C\n0.631264 0.943850 0.165666 S\n0.131517 0.444068 0.665527 S\n0.777214 0.993774 0.696747 O\n0.276341 0.493603 0.196348 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.5618183420515481,
"density_atomic": 0.09392438168555564,
"volume": 212.93725485419662,
"volume_molar": 6.411690608899828,
"formula_full": "H8 C8 S2 O2",
"formula_reduced": "H4C4SO",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 4.62816235,
"spacegroup": 1
},
{
"id": "jvasp-102059",
"created_at": "2022-09-04T14:36:40.697052Z",
"updated_at": "2022-09-04T14:36:40.697070Z",
"structure_string": "K2 Li1 Ce1 Br6\n1.0\n6.751580 -0.000000 3.898027\n2.250527 6.365451 3.898027\n-0.000000 0.000000 7.796053\nK Li Ce Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.259525 0.259525 0.740475 Br\n0.259525 0.740475 0.740475 Br\n0.740476 0.740475 0.259525 Br\n0.259525 0.740475 0.259525 Br\n0.740475 0.259525 0.740475 Br\n0.740475 0.259525 0.259525 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Ce-K-Li",
"density": 3.492449891292174,
"density_atomic": 0.02984630822645191,
"volume": 335.04981333461177,
"volume_molar": 20.17717137512757,
"formula_full": "K2 Li1 Ce1 Br6",
"formula_reduced": "K2LiCeBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100890",
"created_at": "2022-09-04T14:36:41.415510Z",
"updated_at": "2022-09-04T14:36:41.415532Z",
"structure_string": "Na2 Ga1 Cu1 F6\n1.0\n4.956027 -0.000000 2.861364\n1.652009 4.672587 2.861364\n-0.000000 -0.000000 5.722727\nNa Ga Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.749999 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Cu\n0.236927 0.236927 0.763073 F\n0.236927 0.763073 0.763072 F\n0.763073 0.763073 0.236926 F\n0.236927 0.763073 0.236926 F\n0.763073 0.236927 0.763072 F\n0.763073 0.236927 0.236926 F\n",
"nsites": 10,
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"elements": [
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"Ga",
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"F"
],
"chemical_system": "Cu-F-Ga-Na",
"density": 3.67431745619149,
"density_atomic": 0.07545810793621407,
"volume": 132.5238635515902,
"volume_molar": 7.980773603667097,
"formula_full": "Na2 Ga1 Cu1 F6",
"formula_reduced": "Na2GaCuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-104639",
"created_at": "2022-09-04T14:36:53.387122Z",
"updated_at": "2022-09-04T14:36:53.387141Z",
"structure_string": "K1 Tl2 Cr1 F6\n1.0\n5.406532 -0.000000 3.121463\n1.802177 5.097327 3.121463\n-0.000000 -0.000000 6.242925\nK Tl Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Cr\n0.782337 0.217663 0.217663 F\n0.217663 0.782338 0.782337 F\n0.217663 0.782338 0.217662 F\n0.782337 0.217663 0.782337 F\n0.217663 0.217663 0.782338 F\n0.782337 0.782338 0.217662 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"Cr",
"F"
],
"chemical_system": "Cr-F-K-Tl",
"density": 5.924653709932493,
"density_atomic": 0.058123346288419926,
"volume": 172.04790567937977,
"volume_molar": 10.360967054644284,
"formula_full": "K1 Tl2 Cr1 F6",
"formula_reduced": "KTl2CrF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-104803",
"created_at": "2022-09-04T14:36:54.239934Z",
"updated_at": "2022-09-04T14:36:54.239971Z",
"structure_string": "K2 Li1 Sb1 F6\n1.0\n5.179186 -0.000000 2.990204\n1.726395 4.882983 2.990204\n-0.000000 -0.000000 5.980408\nK Li Sb F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sb\n0.740618 0.259383 0.259382 F\n0.259383 0.259383 0.740617 F\n0.259384 0.740617 0.740616 F\n0.259384 0.740617 0.259382 F\n0.740618 0.259383 0.740616 F\n0.740619 0.740617 0.259381 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-K-Li-Sb",
"density": 3.5231007729780885,
"density_atomic": 0.0661184198361958,
"volume": 151.2437838770855,
"volume_molar": 9.108113555828275,
"formula_full": "K2 Li1 Sb1 F6",
"formula_reduced": "K2LiSbF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-29551",
"created_at": "2022-09-04T14:36:41.480391Z",
"updated_at": "2022-09-04T14:36:41.480420Z",
"structure_string": "Hg6 As2 Se8 Br2\n1.0\n7.880810 -0.000000 0.000000\n-3.940405 6.824982 -0.000000\n0.000000 -0.000000 9.480667\nHg As Se Br\n6 2 8 2\ndirect\n0.497176 0.502824 0.243849 Hg\n0.502824 0.005648 0.743849 Hg\n0.502825 0.497175 0.743849 Hg\n0.005648 0.502824 0.243849 Hg\n0.497176 0.994352 0.243849 Hg\n0.994352 0.497175 0.743849 Hg\n0.000000 0.000000 0.222949 As\n0.000000 0.000000 0.722950 As\n0.298608 0.149304 0.367885 Se\n0.666667 0.333333 0.600011 Se\n0.850696 0.149304 0.367885 Se\n0.701393 0.850696 0.867886 Se\n0.850696 0.701392 0.367885 Se\n0.149304 0.850696 0.867886 Se\n0.333333 0.666667 0.100011 Se\n0.149304 0.298608 0.867886 Se\n0.333333 0.666667 0.525936 Br\n0.666667 0.333333 0.025936 Br\n",
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"elements": [
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],
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"density": 6.984560043977448,
"density_atomic": 0.0352989059403061,
"volume": 509.9308185483074,
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"formula_full": "Hg6 As2 Se8 Br2",
"formula_reduced": "Hg3AsSe4Br",
"formula_anonymous": "ABC3D4",
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"spacegroup": 186
},
{
"id": "jvasp-103063",
"created_at": "2022-09-04T14:36:40.712887Z",
"updated_at": "2022-09-04T14:36:40.712899Z",
"structure_string": "Nd2 Mn1 Fe3 Ge4\n1.0\n4.061192 0.000000 0.000000\n0.000000 4.061192 0.000000\n0.000000 0.000000 10.389134\nNd Mn Fe Ge\n2 1 3 4\ndirect\n0.000000 0.000000 0.993304 Nd\n0.500000 0.500000 0.506695 Nd\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.500000 0.500000 0.125111 Ge\n0.000000 0.000000 0.637623 Ge\n0.000000 0.000000 0.374889 Ge\n0.500000 0.500000 0.862377 Ge\n",
"nsites": 10,
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"density_atomic": 0.058359774899779386,
"volume": 171.35090080749785,
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"formula_full": "Nd2 Mn1 Fe3 Ge4",
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"formula_anonymous": "AB2C3D4",
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},
{
"id": "jvasp-52837",
"created_at": "2022-09-04T14:36:44.468564Z",
"updated_at": "2022-09-04T14:36:44.468588Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
"nsites": 17,
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],
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"volume": 258.407628540101,
"volume_molar": 9.153924191331066,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
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},
{
"id": "jvasp-58177",
"created_at": "2022-09-04T14:36:44.470748Z",
"updated_at": "2022-09-04T14:36:44.470776Z",
"structure_string": "Mg4 Mn2 Ir2 O12\n1.0\n0.000000 5.044890 0.023466\n5.253766 0.000000 0.000000\n0.000000 -4.977901 -7.442321\nMg Mn Ir O\n4 2 2 12\ndirect\n0.239986 0.939254 0.251053 Mg\n0.760014 0.439254 0.248947 Mg\n0.239986 0.560747 0.751053 Mg\n0.760014 0.060747 0.748947 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.101087 0.806488 0.927706 O\n0.248431 0.322174 0.933863 O\n0.898913 0.306488 0.572293 O\n0.623028 0.069505 0.256256 O\n0.376972 0.930495 0.743744 O\n0.898913 0.193513 0.072293 O\n0.751568 0.677827 0.066136 O\n0.248431 0.177826 0.433863 O\n0.751568 0.822174 0.566136 O\n0.623028 0.430495 0.756256 O\n0.101087 0.693513 0.427706 O\n0.376972 0.569506 0.243744 O\n",
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],
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"formula_full": "Mg4 Mn2 Ir2 O12",
"formula_reduced": "Mg2MnIrO6",
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"spacegroup": 14
}
]
}