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{
"id": "jvasp-55672",
"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
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"formula_full": "Nb4 Se4 Br12",
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{
"id": "jvasp-44243",
"created_at": "2022-09-04T14:38:12.405583Z",
"updated_at": "2022-09-04T14:38:12.405614Z",
"structure_string": "Li10 Mn2 O8\n1.0\n4.955113 0.000000 0.000000\n0.000000 5.070989 0.000000\n0.000000 0.000000 7.272756\nLi Mn O\n10 2 8\ndirect\n0.939804 0.078544 0.325685 Li\n0.275051 0.418569 0.815154 Li\n0.275051 0.418569 0.184846 Li\n0.439805 0.921456 0.825685 Li\n0.439805 0.921456 0.174315 Li\n0.229955 0.667953 0.500000 Li\n0.775051 0.581432 0.315154 Li\n0.775051 0.581432 0.684847 Li\n0.939804 0.078544 0.674316 Li\n0.729955 0.332047 0.000000 Li\n0.981228 0.845818 0.000000 Mn\n0.481228 0.154182 0.500000 Mn\n0.099899 0.756895 0.758691 O\n0.631663 0.700332 0.000000 O\n0.619691 0.809465 0.500000 O\n0.599899 0.243105 0.258690 O\n0.599899 0.243105 0.741310 O\n0.131664 0.299668 0.500000 O\n0.119691 0.190535 0.000000 O\n0.099899 0.756895 0.241310 O\n",
"nsites": 20,
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"elements": [
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"density": 2.792157846194959,
"density_atomic": 0.10944218295708989,
"volume": 182.74489287043556,
"volume_molar": 5.502577340184417,
"formula_full": "Li10 Mn2 O8",
"formula_reduced": "Li5MnO4",
"formula_anonymous": "AB4C5",
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"spacegroup": 31
},
{
"id": "jvasp-44129",
"created_at": "2022-09-04T14:38:18.350828Z",
"updated_at": "2022-09-04T14:38:18.350840Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.875181 4.433899 0.125863\n-4.875181 4.433899 -0.125863\n-0.453923 0.000000 5.657498\nLi Mn F\n4 4 12\ndirect\n0.334026 0.665974 0.910056 Li\n0.330188 0.330188 0.500000 Li\n0.669813 0.669812 0.500000 Li\n0.665975 0.334026 0.089944 Li\n0.233191 0.766810 0.337147 Mn\n0.187870 0.187870 0.000000 Mn\n0.812131 0.812131 0.000000 Mn\n0.766810 0.233190 0.662854 Mn\n0.921791 0.718146 0.338240 F\n0.281855 0.078209 0.338240 F\n0.474364 0.228045 0.848795 F\n0.771955 0.525637 0.848795 F\n0.228045 0.474363 0.151206 F\n0.379008 0.620992 0.606172 F\n0.078210 0.281854 0.661761 F\n0.718146 0.921791 0.661761 F\n0.620993 0.379008 0.393828 F\n0.140438 0.859562 0.946681 F\n0.525637 0.771955 0.151206 F\n0.859563 0.140438 0.053320 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.221567837432547,
"density_atomic": 0.08160192068877155,
"volume": 245.09227026995708,
"volume_molar": 7.379900753768224,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-44780",
"created_at": "2022-09-04T14:38:12.458484Z",
"updated_at": "2022-09-04T14:38:12.458505Z",
"structure_string": "Li4 Mn4 F12\n1.0\n0.000000 3.523390 -0.072376\n9.930001 0.000000 0.000000\n0.000000 -0.148651 -7.218336\nLi Mn F\n4 4 12\ndirect\n0.250000 0.520385 0.835035 Li\n0.249999 0.979615 0.335035 Li\n0.750001 0.020385 0.664966 Li\n0.750001 0.479615 0.164966 Li\n0.249851 0.221280 0.961729 Mn\n0.249851 0.278720 0.461729 Mn\n0.750149 0.721280 0.538272 Mn\n0.750149 0.778720 0.038272 Mn\n0.750486 0.651749 0.270165 F\n0.749817 0.370618 0.390964 F\n0.750486 0.848251 0.770165 F\n0.749817 0.129382 0.890964 F\n0.250183 0.870618 0.109037 F\n0.250018 0.412612 0.087434 F\n0.250184 0.629382 0.609037 F\n0.249514 0.348251 0.729836 F\n0.749982 0.587388 0.912567 F\n0.250018 0.087388 0.587434 F\n0.249514 0.151749 0.229836 F\n0.749982 0.912612 0.412567 F\n",
"nsites": 20,
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],
"chemical_system": "F-Li-Mn",
"density": 3.1251157965477674,
"density_atomic": 0.07915880224839672,
"volume": 252.65667786686453,
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"formula_full": "Li4 Mn4 F12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-46176",
"created_at": "2022-09-04T14:38:12.560725Z",
"updated_at": "2022-09-04T14:38:12.560751Z",
"structure_string": "Hf4 Cr4 O12\n1.0\n4.849955 -0.000000 0.000000\n0.000000 5.303188 0.000000\n0.000000 0.000000 9.202270\nHf Cr O\n4 4 12\ndirect\n0.046357 0.953677 0.750000 Hf\n0.453643 0.453677 0.750000 Hf\n0.546358 0.546324 0.250000 Hf\n0.953644 0.046323 0.250000 Hf\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.788947 0.779717 0.100701 O\n0.711054 0.279717 0.399299 O\n0.711054 0.279717 0.100701 O\n0.685644 0.130471 0.750000 O\n0.314357 0.869529 0.250000 O\n0.211054 0.220283 0.600701 O\n0.288947 0.720284 0.600701 O\n0.211054 0.220283 0.899299 O\n0.788947 0.779717 0.399299 O\n0.185644 0.369529 0.250000 O\n0.288947 0.720284 0.899299 O\n0.814357 0.630471 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Hf-O",
"density": 7.815200079843473,
"density_atomic": 0.08450069710329275,
"volume": 236.6844379467333,
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"formula_full": "Hf4 Cr4 O12",
"formula_reduced": "HfCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.17617218,
"spacegroup": 62
},
{
"id": "jvasp-44753",
"created_at": "2022-09-04T14:38:12.578706Z",
"updated_at": "2022-09-04T14:38:12.578725Z",
"structure_string": "Li5 Mn2 V3 O10\n1.0\n4.948334 0.017368 -0.057490\n-1.036444 4.916303 -0.030476\n-1.810784 -2.492769 7.201900\nLi Mn V O\n5 2 3 10\ndirect\n0.213079 0.928005 0.419593 Li\n0.389379 0.284391 0.766339 Li\n0.500000 0.500000 0.500000 Li\n0.610621 0.715608 0.233661 Li\n0.786922 0.071995 0.580406 Li\n0.108471 0.697505 0.687942 Mn\n0.891530 0.302495 0.312058 Mn\n0.259539 0.080349 0.087301 V\n0.000000 0.500000 -0.000000 V\n0.740461 0.919650 0.912698 V\n0.659568 0.285937 0.055872 O\n0.059744 0.122519 0.846738 O\n0.340432 0.714062 0.944128 O\n0.134728 0.300139 0.536541 O\n0.233343 0.465922 0.233355 O\n0.460350 0.908246 0.671262 O\n0.539651 0.091754 0.328738 O\n0.766658 0.534077 0.766644 O\n0.865273 0.699861 0.463459 O\n0.940256 0.877480 0.153261 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.35763527740829,
"density_atomic": 0.11474559052561961,
"volume": 174.29863673527862,
"volume_molar": 5.248254623479773,
"formula_full": "Li5 Mn2 V3 O10",
"formula_reduced": "Li5Mn2V3O10",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
},
{
"id": "jvasp-45302",
"created_at": "2022-09-04T14:38:18.723091Z",
"updated_at": "2022-09-04T14:38:18.723110Z",
"structure_string": "Mg4 Se4 O12\n1.0\n5.049728 0.000000 0.000000\n-0.000000 5.926685 0.000000\n0.000000 0.000000 7.700414\nMg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.982398 0.017647 0.250000 Se\n0.482398 0.482352 0.750000 Se\n0.517602 0.517647 0.250000 Se\n0.017602 0.982352 0.750000 Se\n0.823009 0.431083 0.750000 O\n0.323009 0.068917 0.250000 O\n0.858537 0.182052 0.077827 O\n0.358537 0.317947 0.922172 O\n0.641464 0.682052 0.422172 O\n0.358537 0.317947 0.577827 O\n0.141464 0.817947 0.922172 O\n0.641464 0.682052 0.077827 O\n0.176992 0.568916 0.250000 O\n0.858537 0.182052 0.422172 O\n0.141464 0.817947 0.577827 O\n0.676992 0.931083 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-O-Se",
"density": 4.359618295579769,
"density_atomic": 0.08678328583860966,
"volume": 230.45912362887339,
"volume_molar": 6.939286409596588,
"formula_full": "Mg4 Se4 O12",
"formula_reduced": "MgSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-54743",
"created_at": "2022-09-04T14:38:18.183467Z",
"updated_at": "2022-09-04T14:38:18.183491Z",
"structure_string": "Zn4 H8 O8\n1.0\n0.000000 4.825981 -0.017585\n8.580348 0.000000 0.000000\n0.000000 -0.018190 -5.104011\nZn H O\n4 8 8\ndirect\n0.676532 0.632901 0.642287 Zn\n0.823493 0.380215 0.142204 Zn\n0.176507 0.880215 0.857795 Zn\n0.323468 0.132901 0.357712 Zn\n0.289072 0.416674 0.360030 H\n0.210968 0.596450 0.860155 H\n0.710928 0.916674 0.639969 H\n0.789031 0.096450 0.139844 H\n0.994585 0.909337 0.328935 H\n0.005415 0.409337 0.671064 H\n0.494687 0.603820 0.171181 H\n0.505313 0.103820 0.828818 H\n0.362879 0.675381 0.885270 O\n0.568666 0.533098 0.311597 O\n0.931442 0.480032 0.811538 O\n0.068558 0.980032 0.188461 O\n0.431334 0.033098 0.688402 O\n0.862855 0.837753 0.614863 O\n0.637121 0.175381 0.114729 O\n0.137145 0.337753 0.385136 O\n",
"nsites": 20,
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"elements": [
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"H",
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],
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"density": 3.1245765651244373,
"density_atomic": 0.09462856281863281,
"volume": 211.35267623510714,
"volume_molar": 6.363977831452611,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 19
},
{
"id": "jvasp-27717",
"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08903007348882234,
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"volume_molar": 6.764164651347924,
"formula_full": "Mg2 Fe2 Ge4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-21034",
"created_at": "2022-09-04T14:38:16.408593Z",
"updated_at": "2022-09-04T14:38:16.408620Z",
"structure_string": "Li8 Te2 O10\n1.0\n4.914742 -0.012840 1.468554\n-1.475244 4.795680 1.317016\n0.204201 -0.175062 7.876881\nLi Te O\n8 2 10\ndirect\n0.107094 0.486674 0.318835 Li\n0.892906 0.513326 0.681164 Li\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.342675 0.506038 0.886850 Li\n0.657325 0.493962 0.113150 Li\n0.691960 0.009917 0.603814 Li\n0.308039 -0.009916 0.396186 Li\n0.896444 -0.000305 0.212822 Te\n0.103556 0.000305 0.787177 Te\n0.908835 0.754557 0.429497 O\n0.726378 0.760540 0.847003 O\n0.273623 0.239461 0.152996 O\n0.718158 0.233614 0.332293 O\n0.281842 0.766386 0.667707 O\n0.090005 0.784579 0.044530 O\n0.909995 0.215421 -0.044530 O\n0.471013 0.240607 0.750159 O\n0.528988 0.759393 0.249841 O\n0.091166 0.245443 0.570503 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.212033126683354,
"density_atomic": 0.10777255528076372,
"volume": 185.57600260935627,
"volume_molar": 5.587824046958354,
"formula_full": "Li8 Te2 O10",
"formula_reduced": "Li4TeO5",
"formula_anonymous": "AB4C5",
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"spacegroup": 2
},
{
"id": "jvasp-25579",
"created_at": "2022-09-04T14:38:18.282604Z",
"updated_at": "2022-09-04T14:38:18.282629Z",
"structure_string": "Nb6 Sn2 S12\n1.0\n2.925960 -5.067912 0.000000\n2.925960 5.067912 -0.000000\n-0.000000 -0.000000 14.549861\nNb Sn S\n6 2 12\ndirect\n0.333333 0.666667 0.999425 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.000575 Nb\n0.333333 0.666667 0.500575 Nb\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.499425 Nb\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n0.330769 0.333007 0.891974 S\n-0.002238 0.666993 0.108026 S\n0.330769 -0.002238 0.608026 S\n0.002238 0.333007 0.608026 S\n0.333007 0.002238 0.391974 S\n0.666993 0.669231 0.608026 S\n0.666993 -0.002238 0.891974 S\n0.002238 0.669231 0.891974 S\n-0.002238 0.330769 0.391974 S\n0.669231 0.666993 0.391974 S\n0.669231 0.002238 0.108026 S\n0.333007 0.330769 0.108026 S\n",
"nsites": 20,
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],
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"density": 4.539538093569499,
"density_atomic": 0.04634935616756166,
"volume": 431.5054545244648,
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"formula_full": "Nb6 Sn2 S12",
"formula_reduced": "Nb3SnS6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.27526799,
"spacegroup": 182
},
{
"id": "jvasp-12873",
"created_at": "2022-09-04T14:38:16.440097Z",
"updated_at": "2022-09-04T14:38:16.440119Z",
"structure_string": "Na10 In2 O8\n1.0\n5.491509 0.000000 0.000000\n0.000000 7.411787 0.000000\n0.000000 0.000000 7.638505\nNa In O\n10 2 8\ndirect\n0.255395 0.739806 0.694333 Na\n0.744605 0.760195 0.194333 Na\n0.744605 0.239805 0.194333 Na\n0.744605 0.760195 0.805666 Na\n0.255395 0.739806 0.305667 Na\n0.255395 0.260195 0.305667 Na\n0.196183 0.500000 0.000000 Na\n0.803818 0.000000 0.500000 Na\n0.744605 0.239805 0.805666 Na\n0.255395 0.260195 0.694333 Na\n0.221444 0.000000 0.000000 In\n0.778557 0.500000 0.500000 In\n0.982737 0.500000 0.265769 O\n0.017263 0.000000 0.234231 O\n0.017263 0.000000 0.765768 O\n0.423015 0.760615 0.000000 O\n0.423015 0.239385 0.000000 O\n0.576985 0.260615 0.500000 O\n0.576985 0.739386 0.500000 O\n0.982737 0.500000 0.734231 O\n",
"nsites": 20,
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"elements": [
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"In",
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],
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"density": 3.138017268239512,
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"volume": 310.9016285936444,
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"formula_full": "Na10 In2 O8",
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"formula_anonymous": "AB4C5",
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"spacegroup": 59
}
]
}