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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1299",
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"results": [
{
"id": "jvasp-99430",
"created_at": "2022-09-04T14:36:15.371609Z",
"updated_at": "2022-09-04T14:36:15.371634Z",
"structure_string": "Pa2 Sb6\n1.0\n6.413484 0.000000 0.000000\n-3.206742 5.554240 0.000000\n0.000000 0.000000 5.944943\nPa Sb\n2 6\ndirect\n0.666666 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.827330 0.172669 0.750000 Sb\n0.345338 0.172669 0.750000 Sb\n0.827330 0.654661 0.750000 Sb\n0.172669 0.827331 0.250000 Sb\n0.654661 0.827331 0.250000 Sb\n0.172669 0.345339 0.250000 Sb\n",
"nsites": 8,
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"elements": [
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{
"id": "jvasp-12544",
"created_at": "2022-09-04T14:38:35.723428Z",
"updated_at": "2022-09-04T14:38:35.723447Z",
"structure_string": "K2 Br2 F8\n1.0\n5.540860 -0.000000 -2.691991\n-1.307886 5.384289 -2.691991\n0.015022 0.019108 7.079225\nK Br F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 K\n0.749999 0.750000 0.500000 K\n-0.000000 0.500000 -0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.965160 0.465160 0.246044 F\n0.719116 0.219116 0.753956 F\n0.034839 0.534840 0.753956 F\n0.219116 0.034840 0.753956 F\n0.280883 0.780884 0.246044 F\n0.465160 0.280884 0.246044 F\n0.780883 0.965161 0.246044 F\n0.534839 0.719116 0.753956 F\n",
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"elements": [
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{
"id": "jvasp-59653",
"created_at": "2022-09-04T14:36:42.637909Z",
"updated_at": "2022-09-04T14:36:42.637938Z",
"structure_string": "Ho4 Mn4 Si4\n1.0\n4.114059 0.000000 0.000000\n-0.000000 6.941145 0.000000\n0.000000 0.000000 7.415147\nHo Mn Si\n4 4 4\ndirect\n0.250000 0.503820 0.187538 Ho\n0.750000 0.496179 0.812462 Ho\n0.250000 0.003820 0.312462 Ho\n0.750000 0.996179 0.687539 Ho\n0.750000 0.858180 0.061253 Mn\n0.250000 0.141820 0.938747 Mn\n0.750000 0.358180 0.438747 Mn\n0.250000 0.641819 0.561253 Mn\n0.250000 0.791028 0.891626 Si\n0.750000 0.208971 0.108374 Si\n0.250000 0.291029 0.608374 Si\n0.750000 0.708971 0.391626 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
"chemical_system": "Ho-Mn-Si",
"density": 7.777832274001486,
"density_atomic": 0.05667086590228525,
"volume": 211.7490143999388,
"volume_molar": 10.626519754230822,
"formula_full": "Ho4 Mn4 Si4",
"formula_reduced": "HoMnSi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.435257136015325,
"spacegroup": 62
},
{
"id": "jvasp-66530",
"created_at": "2022-09-04T14:35:51.354493Z",
"updated_at": "2022-09-04T14:35:51.354511Z",
"structure_string": "Ba4 P1 Pt1\n1.0\n-0.000000 4.730722 4.730722\n4.730722 -0.000000 4.730722\n4.730722 4.730722 -0.000000\nBa P Pt\n4 1 1\ndirect\n0.125147 0.624951 0.624951 Ba\n0.624951 0.624951 0.624951 Ba\n0.624951 0.125147 0.624951 Ba\n0.624951 0.624951 0.125147 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"P",
"Pt"
],
"chemical_system": "Ba-P-Pt",
"density": 6.080558050035095,
"density_atomic": 0.028336027937212578,
"volume": 211.74456819759268,
"volume_molar": 21.252593247522043,
"formula_full": "Ba4 P1 Pt1",
"formula_reduced": "Ba4PPt",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.9179367966666666,
"spacegroup": 216
},
{
"id": "jvasp-26566",
"created_at": "2022-09-04T14:37:41.899991Z",
"updated_at": "2022-09-04T14:37:41.900019Z",
"structure_string": "Mg6 B2 O6 F6\n1.0\n4.433037 -7.678246 -0.000000\n4.433037 7.678246 -0.000000\n0.000000 0.000000 3.110093\nMg B O F\n6 2 6 6\ndirect\n0.337176 0.367072 0.250000 Mg\n0.367072 0.029896 0.749999 Mg\n0.662825 0.632928 0.749999 Mg\n0.029896 0.662825 0.250000 Mg\n0.632928 0.970104 0.250000 Mg\n0.970104 0.337176 0.749999 Mg\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.749999 B\n0.550651 0.154633 0.250000 O\n0.396018 0.550651 0.749999 O\n0.154633 0.603982 0.749999 O\n0.449350 0.845368 0.749999 O\n0.603982 0.449350 0.250000 O\n0.845368 0.396018 0.250000 O\n0.700045 0.790020 0.250000 F\n0.910025 0.700045 0.749999 F\n0.299956 0.209980 0.749999 F\n0.089975 0.299956 0.250000 F\n0.209980 0.910025 0.250000 F\n0.790020 0.089975 0.749999 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
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"chemical_system": "B-F-Mg-O",
"density": 2.9602535636365643,
"density_atomic": 0.09446332886191722,
"volume": 211.72237143193644,
"volume_molar": 6.37510961402062,
"formula_full": "Mg6 B2 O6 F6",
"formula_reduced": "Mg3B(OF)3",
"formula_anonymous": "AB3C3D3",
"energy_above_hull": 0.7115661080833331,
"spacegroup": 176
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{
"id": "jvasp-50910",
"created_at": "2022-09-04T14:37:08.342175Z",
"updated_at": "2022-09-04T14:37:08.342208Z",
"structure_string": "Sc4 Ti4 O12\n1.0\n5.115429 0.000000 0.000000\n0.000000 5.505446 0.000000\n0.000000 0.000000 7.517686\nSc Ti O\n4 4 12\ndirect\n0.973456 0.925816 0.758038 Sc\n0.526544 0.425815 0.758038 Sc\n0.473456 0.574185 0.258038 Sc\n0.026544 0.074185 0.258038 Sc\n0.000005 0.499990 0.508046 Ti\n0.499995 -0.000011 0.508046 Ti\n0.500005 0.000011 0.008046 Ti\n-0.000005 0.500011 0.008046 Ti\n0.181047 0.809574 0.078635 O\n0.318971 0.309569 0.437481 O\n0.318953 0.309573 0.078635 O\n0.352253 0.066221 0.758051 O\n0.647747 0.933780 0.258051 O\n0.818953 0.190427 0.578635 O\n0.681047 0.690428 0.578635 O\n0.818971 0.190432 0.937482 O\n0.181029 0.809569 0.437481 O\n0.852254 0.433779 0.258051 O\n0.681029 0.690432 0.937482 O\n0.147747 0.566222 0.758051 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Sc-Ti",
"density": 4.417922648161232,
"density_atomic": 0.09446506878603946,
"volume": 211.71847178028736,
"volume_molar": 6.374992192764891,
"formula_full": "Sc4 Ti4 O12",
"formula_reduced": "ScTiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-93323",
"created_at": "2022-09-04T14:36:17.811343Z",
"updated_at": "2022-09-04T14:36:17.811375Z",
"structure_string": "Ca4 Mg2\n1.0\n3.762704 -0.000000 0.000000\n-1.881352 3.258597 -0.000000\n0.000000 0.000000 17.267411\nCa Mg\n4 2\ndirect\n0.333333 0.666668 0.907539 Ca\n0.666667 0.333333 0.722757 Ca\n0.333333 0.666668 0.277243 Ca\n0.666667 0.333333 0.092461 Ca\n0.333333 0.666668 0.567608 Mg\n0.666667 0.333333 0.432392 Mg\n",
"nsites": 6,
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"elements": [
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],
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"density": 1.638609005951801,
"density_atomic": 0.028339573873088244,
"volume": 211.71807405677703,
"volume_molar": 21.249934056766925,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1012388333333333,
"spacegroup": 164
},
{
"id": "jvasp-101657",
"created_at": "2022-09-04T14:36:38.673258Z",
"updated_at": "2022-09-04T14:36:38.673290Z",
"structure_string": "La3 Mg3 Cu3\n1.0\n7.685128 -0.000000 0.000000\n-3.842563 6.655516 0.000000\n0.000000 -0.000000 4.139199\nLa Mg Cu\n3 3 3\ndirect\n0.582341 0.000000 -0.000000 La\n0.000000 0.582341 -0.000000 La\n0.417660 0.417660 -0.000000 La\n0.234411 0.000000 0.500000 Mg\n0.000000 0.234411 0.500000 Mg\n0.765590 0.765590 0.500000 Mg\n0.333334 0.666667 0.500000 Cu\n0.666667 0.333334 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.335570910953771,
"density_atomic": 0.042510221302830754,
"volume": 211.71378845305352,
"volume_molar": 14.166335943301679,
"formula_full": "La3 Mg3 Cu3",
"formula_reduced": "LaMgCu",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2868113625,
"spacegroup": 189
},
{
"id": "jvasp-7127",
"created_at": "2022-09-04T14:38:33.515439Z",
"updated_at": "2022-09-04T14:38:33.515463Z",
"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
"nsites": 12,
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"elements": [
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"Pb",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Pb",
"density": 3.7569374759842153,
"density_atomic": 0.05668281631549115,
"volume": 211.70437144846764,
"volume_molar": 10.624279369749976,
"formula_full": "H6 Pb1 C1 Br3 N1",
"formula_reduced": "H6PbCBr3N",
"formula_anonymous": "ABCD3E6",
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"spacegroup": 6
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{
"id": "jvasp-56843",
"created_at": "2022-09-04T14:37:44.836263Z",
"updated_at": "2022-09-04T14:37:44.836282Z",
"structure_string": "Lu4 Os8\n1.0\n2.642525 -4.576988 -0.000000\n2.642525 4.576988 0.000000\n-0.000000 0.000000 8.750893\nLu Os\n4 8\ndirect\n0.333332 0.666666 0.565903 Lu\n0.666666 0.333332 0.434097 Lu\n0.666666 0.333332 0.065903 Lu\n0.333332 0.666666 0.934097 Lu\n0.172578 0.827420 0.250000 Os\n0.172579 0.345159 0.250000 Os\n0.345159 0.172579 0.750000 Os\n0.827420 0.172578 0.750000 Os\n0.654839 0.827419 0.250000 Os\n0.000000 0.000000 0.000000 Os\n0.827419 0.654839 0.750000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 12,
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"elements": [
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"density": 17.428292035630896,
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"formula_full": "Lu4 Os8",
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"spacegroup": 194
},
{
"id": "jvasp-9456",
"created_at": "2022-09-04T14:38:10.161008Z",
"updated_at": "2022-09-04T14:38:10.161017Z",
"structure_string": "Ca4 Fe4 O8\n1.0\n3.150037 -0.160274 -0.011030\n0.394923 7.739083 0.127375\n0.066986 0.704746 8.671549\nCa Fe O\n4 4 8\ndirect\n0.749974 0.708912 0.963930 Ca\n0.250027 0.291089 0.036071 Ca\n0.749878 0.924774 0.283243 Ca\n0.250123 0.075227 0.716758 Ca\n0.750087 0.423183 0.717914 Fe\n0.249921 0.691261 0.638710 Fe\n0.750079 0.308740 0.361291 Fe\n0.249914 0.576818 0.282087 Fe\n0.749983 0.469351 0.163941 O\n0.750027 0.256625 0.573819 O\n0.249974 0.743375 0.426182 O\n0.250018 0.530650 0.836060 O\n0.750089 0.195753 0.882363 O\n0.750097 0.846336 0.713054 O\n0.249912 0.804248 0.117638 O\n0.249904 0.153665 0.286947 O\n",
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"volume": 211.6658556703964,
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"formula_full": "Ca4 Fe4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-43982",
"created_at": "2022-09-04T14:36:09.383725Z",
"updated_at": "2022-09-04T14:36:09.383760Z",
"structure_string": "Mn6 O4 F8\n1.0\n-4.991193 4.991193 3.138563\n-0.227075 4.752514 -3.119848\n-4.752514 0.227075 -3.119848\nMn O F\n6 4 8\ndirect\n0.842800 0.642698 0.669534 Mn\n0.670154 0.350171 0.309479 Mn\n0.329844 0.690521 0.649828 Mn\n0.157199 0.330466 0.357302 Mn\n0.499999 0.981264 0.018736 Mn\n-0.000001 0.986943 0.013056 Mn\n-0.000001 0.685050 0.314950 O\n-0.000001 0.290190 0.709810 O\n0.324959 0.987836 0.364224 O\n0.675039 0.635775 0.012164 O\n0.037034 0.767814 0.775551 F\n0.671705 0.034684 0.621251 F\n0.328293 0.378749 0.965316 F\n0.301965 0.899761 0.898860 F\n0.625127 0.570710 0.558223 F\n0.962963 0.224449 0.232186 F\n0.698032 0.101140 0.100239 F\n0.374870 0.441777 0.429290 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.28040260343891,
"density_atomic": 0.08503999806363467,
"volume": 211.66510359667177,
"volume_molar": 7.081539154661887,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 5
}
]
}