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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1225",
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"results": [
{
"id": "jvasp-101459",
"created_at": "2022-09-04T14:36:46.055090Z",
"updated_at": "2022-09-04T14:36:46.055117Z",
"structure_string": "Mg6 Si1 Sn2\n1.0\n6.071263 0.006297 -5.410471\n-0.612500 4.460798 -6.771971\n0.002982 -0.006297 8.132246\nMg Si Sn\n6 1 2\ndirect\n0.237010 0.500000 0.737011 Mg\n0.917246 0.160004 0.757243 Mg\n0.597239 0.839996 0.757243 Mg\n0.762989 0.500001 0.262990 Mg\n0.402760 0.160004 0.242757 Mg\n0.082753 0.839996 0.242758 Mg\n0.000000 0.000000 0.000000 Si\n0.666222 0.666223 0.000000 Sn\n0.333778 0.333778 0.000000 Sn\n",
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{
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"created_at": "2022-09-04T14:37:45.442661Z",
"updated_at": "2022-09-04T14:37:45.442681Z",
"structure_string": "Nb2 S4 Cl4\n1.0\n5.880474 -0.000000 2.253591\n2.940237 5.602928 1.126796\n0.012120 -0.000000 6.683784\nNb S Cl\n2 4 4\ndirect\n0.870214 0.259572 0.000000 Nb\n0.129785 0.740429 0.000000 Nb\n0.846197 0.000000 0.328760 S\n0.153802 0.000000 0.671240 S\n0.346897 0.000000 0.856745 S\n0.653103 0.000000 0.143254 S\n0.015141 0.414510 0.232546 Cl\n0.570349 0.414510 0.767454 Cl\n0.984858 0.585491 0.767454 Cl\n0.429651 0.585491 0.232546 Cl\n",
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"formula_full": "Nb2 S4 Cl4",
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"spacegroup": 12
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{
"id": "jvasp-9554",
"created_at": "2022-09-04T14:37:08.039386Z",
"updated_at": "2022-09-04T14:37:08.039403Z",
"structure_string": "Ca4 Ti4 O10\n1.0\n0.000000 5.294483 -0.001358\n3.966058 0.000000 0.000000\n0.000000 -0.002648 -10.479811\nCa Ti O\n4 4 10\ndirect\n0.771334 0.500000 0.117470 Ca\n0.228668 0.500000 0.882531 Ca\n0.271338 0.500000 0.382534 Ca\n0.728656 0.500000 0.617467 Ca\n0.776663 0.000000 0.371902 Ti\n0.223335 0.000000 0.628099 Ti\n0.723339 0.000000 0.871899 Ti\n0.276662 0.000000 0.128101 Ti\n0.788620 0.500000 0.384846 O\n0.111386 0.000000 0.291191 O\n0.288621 0.500000 0.115160 O\n0.711387 0.500000 0.884840 O\n0.499996 0.000000 0.499999 O\n0.388608 0.000000 0.791195 O\n0.888607 0.000000 0.708805 O\n-0.000001 0.000000 0.000001 O\n0.611388 0.000000 0.208807 O\n0.211384 0.500000 0.615155 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.861812803403669,
"density_atomic": 0.08179681761485973,
"volume": 220.05746097302944,
"volume_molar": 7.362316695932165,
"formula_full": "Ca4 Ti4 O10",
"formula_reduced": "Ca2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.125992778518518,
"spacegroup": 55
},
{
"id": "jvasp-12316",
"created_at": "2022-09-04T14:38:11.959574Z",
"updated_at": "2022-09-04T14:38:11.959605Z",
"structure_string": "Tb4 Si4 Rh4\n1.0\n4.080216 0.000000 0.000000\n0.000000 5.322843 0.000000\n0.000000 0.000000 10.132314\nTb Si Rh\n4 4 4\ndirect\n0.250000 0.249989 0.038345 Tb\n0.250000 0.749989 0.461655 Tb\n0.750001 0.250011 0.538345 Tb\n0.750001 0.750010 0.961654 Tb\n0.250000 0.500075 0.749995 Si\n0.250000 0.000075 0.750004 Si\n0.750001 0.499924 0.250004 Si\n0.750001 -0.000075 0.249996 Si\n0.750001 0.250055 0.827201 Rh\n0.250000 0.249945 0.327201 Rh\n0.750001 0.750054 0.672799 Rh\n0.250000 0.749945 0.172799 Rh\n",
"nsites": 12,
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"elements": [
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"Rh"
],
"chemical_system": "Rh-Si-Tb",
"density": 8.750771543683088,
"density_atomic": 0.05453129291901627,
"volume": 220.05713339350027,
"volume_molar": 11.043458604481293,
"formula_full": "Tb4 Si4 Rh4",
"formula_reduced": "TbSiRh",
"formula_anonymous": "ABC",
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"spacegroup": 63
},
{
"id": "jvasp-110374",
"created_at": "2022-09-04T14:38:39.120279Z",
"updated_at": "2022-09-04T14:38:39.120298Z",
"structure_string": "Rb2 Y1 Tl1 F6\n1.0\n5.868704 -0.000000 3.388297\n1.956235 5.533066 3.388297\n0.000000 -0.000000 6.776594\nRb Y Tl F\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.499999 0.500000 0.500000 Tl\n0.773826 0.226173 0.226173 F\n0.226172 0.226173 0.773827 F\n0.226172 0.773828 0.773827 F\n0.226172 0.773828 0.226173 F\n0.773826 0.226173 0.773827 F\n0.773826 0.773828 0.226174 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.3633399997585665,
"density_atomic": 0.04544441078521103,
"volume": 220.04906273874053,
"volume_molar": 13.251664299187668,
"formula_full": "Rb2 Y1 Tl1 F6",
"formula_reduced": "Rb2YTlF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-28498",
"created_at": "2022-09-04T14:37:37.829968Z",
"updated_at": "2022-09-04T14:37:37.829976Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n3.484481 0.000091 -0.139348\n-1.745367 3.018918 -0.007264\n-0.922864 -0.487245 20.967066\nTe Mo W Se\n4 1 2 2\ndirect\n0.397799 0.698439 0.441564 Te\n0.383386 0.192839 0.919057 Te\n0.502305 0.252516 0.095368 Te\n0.278428 0.638588 0.264438 Te\n0.109481 0.555990 0.007180 Mo\n0.552364 0.775438 0.680767 W\n0.671459 0.335192 0.353020 W\n0.833161 0.415728 0.602800 Se\n0.938215 0.468466 0.758650 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 8.542050353199496,
"density_atomic": 0.04090083101699465,
"volume": 220.04442883472032,
"volume_molar": 14.723761376627651,
"formula_full": "Te4 Mo1 W2 Se2",
"formula_reduced": "Te4Mo(WSe)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.692990411111111,
"spacegroup": 160
},
{
"id": "jvasp-66199",
"created_at": "2022-09-04T14:35:44.185966Z",
"updated_at": "2022-09-04T14:35:44.186003Z",
"structure_string": "Ba4 Os1 Br1\n1.0\n0.000000 4.791688 4.791688\n4.791688 0.000000 4.791688\n4.791688 4.791688 -0.000000\nBa Os Br\n4 1 1\ndirect\n0.122043 0.625986 0.625986 Ba\n0.625986 0.625986 0.625986 Ba\n0.625986 0.122043 0.625986 Ba\n0.625986 0.625986 0.122043 Ba\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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"elements": [
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"Os",
"Br"
],
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"density": 6.184031952818984,
"density_atomic": 0.027268148982173234,
"volume": 220.0369377445659,
"volume_molar": 22.08489019161888,
"formula_full": "Ba4 Os1 Br1",
"formula_reduced": "Ba4OsBr",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-28448",
"created_at": "2022-09-04T14:37:01.643189Z",
"updated_at": "2022-09-04T14:37:01.643213Z",
"structure_string": "Ba2 In4 Pd2\n1.0\n4.580434 0.000000 -0.000000\n-2.290218 5.897327 0.000000\n-0.000000 0.000000 8.145620\nBa In Pd\n2 4 2\ndirect\n0.447958 0.895919 0.250000 Ba\n0.552041 0.104082 0.750000 Ba\n0.161976 0.323953 0.055663 In\n0.838022 0.676047 0.944337 In\n0.838022 0.676047 0.555663 In\n0.161976 0.323953 0.444337 In\n0.723790 0.447583 0.250000 Pd\n0.276208 0.552418 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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"In",
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],
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"density": 7.145058113393719,
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"volume": 220.03207041543405,
"volume_molar": 16.563301246949692,
"formula_full": "Ba2 In4 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-103981",
"created_at": "2022-09-04T14:37:09.726542Z",
"updated_at": "2022-09-04T14:37:09.726578Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.950046 0.107478 0.569214\n1.156631 4.384021 0.165822\n0.045335 0.076126 12.803862\nCd H C O\n1 14 9 4\ndirect\n0.884156 0.501441 0.166231 Cd\n0.890091 0.080028 0.605938 H\n0.426141 0.492643 0.837430 H\n0.042187 0.408254 0.899902 H\n0.313207 0.521575 0.646070 H\n0.881857 0.543495 0.707408 H\n0.895257 0.406591 0.527604 H\n0.545248 0.875770 0.555616 H\n0.687422 0.851857 0.893647 H\n0.125674 0.918974 0.017006 H\n0.537279 0.002717 0.724404 H\n0.105319 -0.001943 0.775476 H\n0.540134 0.649050 0.399132 H\n0.088680 0.753283 0.447549 H\n0.538693 0.187518 0.468458 H\n0.615224 0.154151 0.018893 C\n0.533255 0.073751 0.927198 C\n0.308423 0.300815 0.857887 C\n0.275661 0.151510 0.756103 C\n0.379446 0.039850 0.505368 C\n0.054268 0.230644 0.575841 C\n0.310780 0.847868 0.418891 C\n0.228234 0.011448 0.316049 C\n0.130395 0.381863 0.671426 C\n0.897787 0.957171 0.065718 O\n0.364769 0.874163 0.228988 O\n0.010642 0.282353 0.320176 O\n0.465488 0.408131 0.073417 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.253702119964181,
"density_atomic": 0.12726010759846548,
"volume": 220.02181617154022,
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"formula_full": "Cd1 H14 C9 O4",
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"spacegroup": 1
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{
"id": "jvasp-37353",
"created_at": "2022-09-04T14:37:58.821554Z",
"updated_at": "2022-09-04T14:37:58.821587Z",
"structure_string": "Sn2 Br4\n1.0\n7.037013 0.000000 0.000000\n-0.000000 7.037013 0.000000\n0.000000 0.000000 4.443051\nSn Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.298374 0.298374 0.000000 Br\n0.701625 0.701625 0.000000 Br\n0.201625 0.798374 0.500000 Br\n0.798374 0.201625 0.500000 Br\n",
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"volume": 220.0178948650669,
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"formula_full": "Sn2 Br4",
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"spacegroup": 136
},
{
"id": "jvasp-149",
"created_at": "2022-09-04T14:36:48.077046Z",
"updated_at": "2022-09-04T14:36:48.077082Z",
"structure_string": "Tc4 S8\n1.0\n6.419970 0.001940 -0.009854\n3.149870 5.706772 0.034977\n1.585691 2.551710 6.021396\nTc S\n4 8\ndirect\n0.511500 0.285377 0.502457 Tc\n0.488500 0.714622 0.497545 Tc\n0.938183 0.308500 0.509095 Tc\n0.061817 0.691499 0.490907 Tc\n0.321262 0.185127 0.302904 S\n0.678738 0.814872 0.697097 S\n0.857338 0.169853 0.276573 S\n0.142662 0.830146 0.723429 S\n0.361335 0.690045 0.212587 S\n0.638665 0.309954 0.787415 S\n0.824443 0.718166 0.240509 S\n0.175557 0.281832 0.759493 S\n",
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],
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"formula_full": "Tc4 S8",
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"spacegroup": 2
},
{
"id": "jvasp-35163",
"created_at": "2022-09-04T14:37:28.277936Z",
"updated_at": "2022-09-04T14:37:28.277946Z",
"structure_string": "Li14 P2 N6 O3\n1.0\n2.822296 -4.888360 -0.000000\n2.822296 4.888360 0.000000\n-0.000000 0.000000 7.973322\nLi P N O\n14 2 6 3\ndirect\n0.377681 0.082186 0.091063 Li\n0.000000 0.000000 0.750585 Li\n0.353797 0.305690 0.410751 Li\n0.694311 0.048108 0.410751 Li\n0.951894 0.646205 0.410751 Li\n0.646205 0.694312 0.589249 Li\n0.305690 0.951894 0.589249 Li\n0.000000 0.000000 0.249415 Li\n0.082186 0.704505 0.908937 Li\n0.295496 0.377681 0.908937 Li\n0.622320 0.917816 0.908937 Li\n0.917815 0.295496 0.091063 Li\n0.704506 0.622320 0.091063 Li\n0.048107 0.353797 0.589249 Li\n0.666668 0.333334 0.772838 P\n0.333334 0.666668 0.227162 P\n0.068824 0.693599 0.174647 N\n0.306402 0.375225 0.174647 N\n0.624776 0.931178 0.174647 N\n0.375225 0.068824 0.825353 N\n0.693600 0.624776 0.825353 N\n0.931177 0.306402 0.825353 N\n0.333334 0.666668 0.449374 O\n0.666668 0.333334 0.550625 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Li-N-O-P",
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"density_atomic": 0.1136331295679687,
"volume": 220.00626133460895,
"volume_molar": 5.299634695353443,
"formula_full": "Li14 P2 N6 O3",
"formula_reduced": "Li14P2(N2O)3",
"formula_anonymous": "A2B3C6D14",
"energy_above_hull": 2.69980124,
"spacegroup": 147
}
]
}