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{
"id": "jvasp-35191",
"created_at": "2022-09-04T14:37:35.880075Z",
"updated_at": "2022-09-04T14:37:35.880103Z",
"structure_string": "Zn2 Si2 O6\n1.0\n-2.402275 -4.160863 -0.000000\n-4.804551 0.000000 0.000000\n-2.402275 -1.386954 -4.638711\nZn Si O\n2 2 6\ndirect\n0.630816 0.630817 0.107550 Zn\n0.369183 0.369185 0.892450 Zn\n0.839905 0.839908 0.480282 Si\n0.160094 0.160095 0.519717 Si\n0.562571 0.953658 0.284805 O\n0.198967 0.562572 0.284805 O\n0.953656 0.198969 0.284805 O\n0.437428 0.046345 0.715195 O\n0.801032 0.437431 0.715195 O\n0.046343 0.801034 0.715195 O\n",
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{
"id": "jvasp-107269",
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"updated_at": "2022-09-04T14:36:58.625379Z",
"structure_string": "Zn1 Ni4 O5\n1.0\n4.536301 -0.001946 2.420130\n3.562779 2.807960 2.420130\n-0.007445 -0.002579 7.271710\nZn Ni O\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Zn\n0.599753 0.599751 0.596945 Ni\n0.199367 0.199366 0.202387 Ni\n0.800635 0.800632 0.797613 Ni\n0.400249 0.400247 0.403055 Ni\n0.000001 -0.000000 0.500000 O\n0.600778 0.600776 0.104853 O\n0.202484 0.202482 0.695860 O\n0.797518 0.797516 0.304140 O\n0.399225 0.399222 0.895147 O\n",
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"formula_full": "Zn1 Ni4 O5",
"formula_reduced": "ZnNi4O5",
"formula_anonymous": "AB4C5",
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"spacegroup": 12
},
{
"id": "jvasp-45018",
"created_at": "2022-09-04T14:38:08.295548Z",
"updated_at": "2022-09-04T14:38:08.295573Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.771315 0.099893 0.070635\n2.972167 4.948158 0.070635\n2.972167 1.715981 4.641624\nLi Fe Co O\n2 3 1 8\ndirect\n0.125019 0.125019 0.125018 Li\n0.494775 0.494774 0.494773 Li\n-0.000388 0.503300 0.503299 Fe\n0.503300 -0.000389 0.503299 Fe\n0.503300 0.503300 -0.000390 Fe\n0.879814 0.879814 0.879810 Co\n0.264039 0.264038 0.264038 O\n0.247728 0.247728 0.715186 O\n0.247728 0.715188 0.247726 O\n0.715188 0.247728 0.247726 O\n0.277610 0.747829 0.747826 O\n0.747829 0.277609 0.747826 O\n0.747829 0.747828 0.277607 O\n0.746238 0.746238 0.746235 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-O",
"density": 4.711632740493922,
"density_atomic": 0.10784378562810108,
"volume": 129.81740133157928,
"volume_molar": 5.584133313687014,
"formula_full": "Li2 Fe3 Co1 O8",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9152353857142854,
"spacegroup": 160
},
{
"id": "jvasp-42743",
"created_at": "2022-09-04T14:36:00.900258Z",
"updated_at": "2022-09-04T14:36:00.900283Z",
"structure_string": "Co8 O12 F4\n1.0\n0.000000 0.000000 -5.828525\n4.477552 4.477552 0.000000\n4.263230 -4.263230 2.914262\nCo O F\n8 12 4\ndirect\n0.000507 0.973601 0.001015 Co\n0.500507 0.026399 0.001015 Co\n0.500587 -0.000000 0.501174 Co\n0.749412 0.500000 0.998826 Co\n0.249413 0.500000 0.998826 Co\n0.000588 -0.000000 0.501174 Co\n0.249493 0.473601 0.498985 Co\n0.749492 0.526399 0.498985 Co\n0.751662 0.815161 0.503324 O\n0.597421 0.500000 0.694844 O\n0.097422 0.500000 0.694844 O\n0.652578 -0.000000 0.805155 O\n0.901818 0.500000 0.303638 O\n0.152578 -0.000000 0.805155 O\n0.251662 0.184839 0.503324 O\n0.998338 0.684838 0.996676 O\n0.498338 0.315161 0.996676 O\n0.848181 -0.000000 0.196362 O\n0.348181 -0.000000 0.196362 O\n0.401818 0.500000 0.303638 O\n0.501447 0.718852 0.002896 F\n0.001448 0.281147 0.002896 F\n0.748552 0.218853 0.497104 F\n0.248552 0.781147 0.497104 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"volume": 222.51949253077538,
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"formula_full": "Co8 O12 F4",
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"spacegroup": 64
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{
"id": "jvasp-37208",
"created_at": "2022-09-04T14:35:54.135265Z",
"updated_at": "2022-09-04T14:35:54.135294Z",
"structure_string": "Si1 Pd1 O3\n1.0\n3.592310 -0.000000 0.000000\n0.000000 3.592310 0.000000\n-0.000000 -0.000000 3.592310\nSi Pd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"density": 6.537314057396482,
"density_atomic": 0.10785706114334473,
"volume": 46.35765101512339,
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"formula_full": "Si1 Pd1 O3",
"formula_reduced": "SiPdO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-117345",
"created_at": "2022-09-04T14:38:26.473708Z",
"updated_at": "2022-09-04T14:38:26.473718Z",
"structure_string": "Tm4 Co4 B16\n1.0\n3.361474 -0.000000 0.000000\n0.000000 5.846258 0.000000\n0.000000 -0.000000 11.322305\nTm Co B\n4 4 16\ndirect\n0.499999 0.371632 0.149908 Tm\n0.499999 0.628369 0.850091 Tm\n0.499999 0.128368 0.649908 Tm\n0.499999 0.871632 0.350092 Tm\n0.499999 0.364048 0.409912 Co\n0.499999 0.635952 0.590087 Co\n0.499999 0.135952 0.909912 Co\n0.499999 0.864048 0.090087 Co\n-0.000000 0.784766 0.684970 B\n-0.000000 0.215235 0.315030 B\n-0.000000 0.522595 0.308468 B\n-0.000000 0.477406 0.691532 B\n-0.000000 0.977406 0.808468 B\n-0.000000 0.022594 0.191532 B\n-0.000000 0.637769 0.031984 B\n-0.000000 0.611716 0.453463 B\n-0.000000 0.862232 0.531984 B\n-0.000000 0.137769 0.468016 B\n-0.000000 0.284766 0.815030 B\n-0.000000 0.388285 0.546536 B\n-0.000000 0.888285 0.953463 B\n-0.000000 0.111716 0.046537 B\n-0.000000 0.362232 0.968016 B\n-0.000000 0.715235 0.184970 B\n",
"nsites": 24,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Tm",
"density": 8.093088566032884,
"density_atomic": 0.10786204706800726,
"volume": 222.50643903381462,
"volume_molar": 5.583187899449959,
"formula_full": "Tm4 Co4 B16",
"formula_reduced": "TmCoB4",
"formula_anonymous": "ABC4",
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"spacegroup": 55
},
{
"id": "jvasp-42300",
"created_at": "2022-09-04T14:35:41.061934Z",
"updated_at": "2022-09-04T14:35:41.061955Z",
"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n5.194394 0.034577 -0.000005\n2.153029 4.727357 -0.000037\n1.520689 -2.346472 8.330437\nLi Mn Cr O\n4 3 3 12\ndirect\n0.169664 0.830198 0.660557 Li\n0.830200 0.169668 0.339445 Li\n0.580094 0.920001 0.839888 Li\n0.919997 0.580096 0.160112 Li\n-0.000000 0.000001 -0.000000 Mn\n0.336046 0.663974 0.327930 Mn\n0.663971 0.336048 0.672068 Mn\n0.084675 0.415317 0.830654 Cr\n0.415317 0.084674 0.169348 Cr\n0.749998 0.750000 0.500002 Cr\n0.872771 0.175980 0.831903 O\n0.781642 0.781644 0.000000 O\n0.566720 0.874372 0.326212 O\n0.525578 0.525584 0.499999 O\n0.655914 0.295321 0.168090 O\n0.218356 0.218355 0.000001 O\n0.451857 0.107098 0.673784 O\n0.175978 0.872773 0.168097 O\n0.107097 0.451859 0.326217 O\n0.874371 0.566720 0.673790 O\n0.295321 0.655916 0.831910 O\n0.974420 0.974422 0.500000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
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"density": 4.401399535258696,
"density_atomic": 0.10787506870226696,
"volume": 203.93961519245528,
"volume_molar": 5.582513951041819,
"formula_full": "Li4 Mn3 Cr3 O12",
"formula_reduced": "Li4Mn3Cr3O12",
"formula_anonymous": "A3B3C4D12",
"energy_above_hull": 3.3013525420062693,
"spacegroup": 22
},
{
"id": "jvasp-101945",
"created_at": "2022-09-04T14:36:43.150419Z",
"updated_at": "2022-09-04T14:36:43.150439Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.657038 -0.078462 -0.106265\n-1.124614 4.400027 -0.270047\n0.061925 -0.053981 7.531503\nCd H C O\n1 4 4 4\ndirect\n0.362299 0.764708 0.266674 Cd\n0.588179 0.975275 0.668755 H\n0.046379 0.997546 0.747351 H\n0.678120 0.531869 0.785988 H\n0.136319 0.554133 0.864587 H\n0.031151 0.245251 0.522165 C\n0.868290 0.137405 0.696759 C\n0.856203 0.392004 0.836585 C\n0.693337 0.284179 0.011181 C\n0.960856 0.050487 0.384873 O\n0.239739 0.515452 0.518679 O\n0.484662 0.014008 0.014669 O\n0.763711 0.478940 0.148476 O\n",
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],
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"density_atomic": 0.10788754141350947,
"volume": 120.49584066591923,
"volume_molar": 5.5818685652669044,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-49683",
"created_at": "2022-09-04T14:37:18.390612Z",
"updated_at": "2022-09-04T14:37:18.390643Z",
"structure_string": "Mg4 Mn4 O12\n1.0\n4.948685 -0.000000 0.000000\n0.000000 5.183157 0.000000\n0.000000 0.000000 7.227062\nMg Mn O\n4 4 12\ndirect\n0.980495 0.067602 0.250000 Mg\n0.480495 0.432398 0.750000 Mg\n0.519504 0.567602 0.250000 Mg\n0.019505 0.932398 0.750000 Mg\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.187842 0.193890 0.933761 O\n0.687842 0.306110 0.066238 O\n0.312157 0.693890 0.933761 O\n0.812157 0.806110 0.066238 O\n0.187842 0.193890 0.566238 O\n0.373161 0.947722 0.250000 O\n0.126838 0.447722 0.250000 O\n0.626838 0.052278 0.750000 O\n0.312157 0.693890 0.566238 O\n0.873161 0.552279 0.750000 O\n0.687842 0.306110 0.433762 O\n0.812157 0.806110 0.433762 O\n",
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],
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"density": 4.55922519251776,
"density_atomic": 0.10789070743283108,
"volume": 185.37277654288522,
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"formula_full": "Mg4 Mn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-48303",
"created_at": "2022-09-04T14:36:39.860718Z",
"updated_at": "2022-09-04T14:36:39.860746Z",
"structure_string": "Li3 Ti1 Ni3 O8\n1.0\n-1.550777 5.622896 -0.049138\n-1.628040 2.496289 4.874544\n3.444507 4.137209 2.380058\nLi Ti Ni O\n3 1 3 8\ndirect\n0.500001 0.499999 0.500000 Li\n0.000000 0.500000 0.500000 Li\n-0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 -0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500001 -0.000000 -0.000000 Ni\n0.772955 0.740475 0.229472 O\n0.250147 0.762473 0.224906 O\n0.772954 0.257098 0.229472 O\n0.249241 0.274896 0.200966 O\n0.750760 0.725103 0.799034 O\n0.227047 0.742901 0.770529 O\n0.749854 0.237526 0.775094 O\n0.227047 0.259524 0.770529 O\n",
"nsites": 15,
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],
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"volume": 139.0128057902122,
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"formula_full": "Li3 Ti1 Ni3 O8",
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"formula_anonymous": "AB3C3D8",
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},
{
"id": "jvasp-42240",
"created_at": "2022-09-04T14:35:48.046443Z",
"updated_at": "2022-09-04T14:35:48.046458Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n0.000000 5.905026 -0.000000\n2.833599 -2.952513 3.877034\n5.667200 -0.000000 0.000000\nLi Mn Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.382841 0.265680 0.367159 Si\n0.617159 0.734319 0.632841 Si\n0.255951 0.011902 0.254353 O\n0.744050 0.988097 0.266256 O\n0.270224 0.507349 0.246325 O\n0.737126 0.507349 0.246325 O\n0.255951 0.011902 0.733745 O\n0.744050 0.988097 0.745648 O\n0.262874 0.492650 0.753675 O\n0.729776 0.492650 0.753675 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 3.940969582737352,
"density_atomic": 0.10790413121632667,
"volume": 129.74480070584823,
"volume_molar": 5.5810103766340395,
"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.54937140591133,
"spacegroup": 74
},
{
"id": "jvasp-28364",
"created_at": "2022-09-04T14:35:55.508404Z",
"updated_at": "2022-09-04T14:35:55.508420Z",
"structure_string": "Cr3 N2\n1.0\n-2.212975 -3.916804 -0.217084\n-2.285564 3.958714 0.000000\n-0.137141 -0.079178 -2.624887\nCr N\n3 2\ndirect\n-0.000000 0.669431 0.000000 Cr\n0.325635 0.327955 0.057843 Cr\n0.674366 0.002321 -0.057844 Cr\n0.338884 0.669587 0.497033 N\n0.661116 0.330705 0.502966 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.593975290556505,
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"volume": 46.33654172292578,
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}
]
}