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"results": [
{
"id": "jvasp-98002",
"created_at": "2022-09-04T14:36:03.672632Z",
"updated_at": "2022-09-04T14:36:03.672658Z",
"structure_string": "K2 Mn12 P14 O48\n1.0\n5.380311 0.005261 0.000000\n-1.948399 6.283785 0.000000\n0.000000 0.000000 26.737467\nK Mn P O\n2 12 14 48\ndirect\n0.780765 0.376445 0.750000 K\n0.219235 0.623555 0.250000 K\n0.622870 0.278037 0.316655 Mn\n0.687627 0.684858 0.044670 Mn\n0.312373 0.315143 0.544670 Mn\n0.312373 0.315143 0.955331 Mn\n0.687627 0.684858 0.455331 Mn\n0.377130 0.721964 0.816655 Mn\n0.708679 0.086189 0.598061 Mn\n0.708679 0.086189 0.901939 Mn\n0.291321 0.913812 0.401939 Mn\n0.622870 0.278037 0.183345 Mn\n0.377130 0.721964 0.683346 Mn\n0.291321 0.913812 0.098061 Mn\n0.752067 0.806059 0.167840 P\n0.247933 0.193942 0.667840 P\n0.247933 0.193942 0.832160 P\n0.752067 0.806059 0.332160 P\n0.044816 0.092470 0.250000 P\n0.789977 0.204589 0.024437 P\n0.955184 0.907531 0.750000 P\n0.210022 0.795411 0.975563 P\n0.789977 0.204589 0.475563 P\n0.185769 0.383507 0.110068 P\n0.814231 0.616493 0.610068 P\n0.814231 0.616493 0.889932 P\n0.185769 0.383507 0.389932 P\n0.210022 0.795411 0.524437 P\n0.361272 0.606107 0.095925 O\n0.046280 0.292343 0.441928 O\n0.953720 0.707657 0.941928 O\n0.953720 0.707657 0.558072 O\n0.638728 0.393894 0.595926 O\n0.627562 0.995074 0.451958 O\n0.372438 0.004927 0.548042 O\n0.330108 0.217789 0.250000 O\n0.046280 0.292343 0.058072 O\n0.372438 0.004927 0.951958 O\n0.891503 0.794523 0.118562 O\n0.349423 0.232582 0.122524 O\n0.003082 0.937188 0.296865 O\n-0.003082 0.062812 0.796865 O\n-0.003082 0.062812 0.703136 O\n0.003082 0.937188 0.203136 O\n0.635873 0.596341 0.305440 O\n0.364127 0.403660 0.805440 O\n0.364127 0.403660 0.694560 O\n0.635873 0.596341 0.194560 O\n0.565143 0.943169 0.333760 O\n0.434857 0.056832 0.833760 O\n0.434857 0.056832 0.666241 O\n0.565143 0.943169 0.166241 O\n0.891503 0.794523 0.381438 O\n0.108497 0.205477 0.881438 O\n0.108497 0.205477 0.618562 O\n0.151536 0.782674 0.750000 O\n0.361272 0.606107 0.404075 O\n0.848464 0.217327 0.250000 O\n0.669892 0.782212 0.750000 O\n0.650576 0.767419 0.622524 O\n0.650576 0.767419 0.877477 O\n0.349423 0.232582 0.377476 O\n0.989719 0.386079 0.150150 O\n0.010281 0.613921 0.650150 O\n0.010281 0.613921 0.849850 O\n0.989719 0.386079 0.349850 O\n0.640373 0.369786 0.478157 O\n0.359627 0.630214 0.978157 O\n0.359627 0.630214 0.521843 O\n0.640373 0.369786 0.021843 O\n0.910816 0.173879 0.526083 O\n0.089184 0.826122 0.026083 O\n0.089184 0.826122 0.473917 O\n0.910816 0.173879 0.973918 O\n0.627562 0.995074 0.048042 O\n0.638728 0.393894 0.904075 O\n",
"nsites": 76,
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"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.5608941280948505,
"density_atomic": 0.08404908286984228,
"volume": 904.2335431273292,
"volume_molar": 7.16502852187672,
"formula_full": "K2 Mn12 P14 O48",
"formula_reduced": "KMn6P7O24",
"formula_anonymous": "AB6C7D24",
"energy_above_hull": 3.462903524954628,
"spacegroup": 11
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{
"id": "jvasp-18877",
"created_at": "2022-09-04T14:36:03.917238Z",
"updated_at": "2022-09-04T14:36:03.917267Z",
"structure_string": "Nb2 Cu2 Te4\n1.0\n0.000000 6.801869 0.009701\n3.855700 0.000000 0.000000\n0.000000 -2.245488 -7.018573\nNb Cu Te\n2 2 4\ndirect\n0.173835 0.750000 0.994337 Nb\n0.826165 0.250000 0.005663 Nb\n0.392933 0.750000 0.409620 Cu\n0.607066 0.250000 0.590380 Cu\n0.010215 0.250000 0.712447 Te\n0.494111 0.250000 0.205915 Te\n0.989784 0.750000 0.287553 Te\n0.505889 0.750000 0.794085 Te\n",
"nsites": 8,
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"elements": [
"Nb",
"Cu",
"Te"
],
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"density": 7.430663887347008,
"density_atomic": 0.04348183667522253,
"volume": 183.9848684349316,
"volume_molar": 13.849784692815488,
"formula_full": "Nb2 Cu2 Te4",
"formula_reduced": "NbCuTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6427088458333332,
"spacegroup": 11
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{
"id": "jvasp-18516",
"created_at": "2022-09-04T14:36:04.178644Z",
"updated_at": "2022-09-04T14:36:04.178661Z",
"structure_string": "Hf4 Co2 P2\n1.0\n0.000000 5.181476 0.003373\n3.599299 0.000000 0.000000\n0.000000 -2.470247 -6.945099\nHf Co P\n4 2 2\ndirect\n0.770897 0.750000 0.563994 Hf\n0.229103 0.250000 0.436007 Hf\n0.296003 0.750000 0.082162 Hf\n0.703997 0.250000 0.917839 Hf\n0.360951 0.750000 0.708429 Co\n0.639050 0.250000 0.291572 Co\n0.864294 0.750000 0.208809 P\n0.135706 0.250000 0.791192 P\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.06177897485027524,
"volume": 129.49389366509305,
"volume_molar": 9.747880690145783,
"formula_full": "Hf4 Co2 P2",
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"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-48392",
"created_at": "2022-09-04T14:36:06.952519Z",
"updated_at": "2022-09-04T14:36:06.952545Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.746633 -0.011378\n5.789775 0.000000 0.000000\n0.000000 -0.343520 -10.047641\nLi Mn P O\n6 2 4 16\ndirect\n0.096461 0.750001 0.068814 Li\n0.506256 0.750001 0.228193 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.493744 0.250000 0.771807 Li\n0.903538 0.250000 0.931186 Li\n0.971053 0.250000 0.274069 Mn\n0.028946 0.750001 0.725931 Mn\n0.607042 0.750001 0.903832 P\n0.068300 0.250000 0.587643 P\n0.931700 0.750001 0.412358 P\n0.392957 0.250000 0.096168 P\n0.742760 0.961292 0.830596 O\n0.742760 0.538710 0.830596 O\n0.211652 0.461822 0.659020 O\n0.211652 0.038179 0.659020 O\n0.749883 0.250000 0.585655 O\n0.803612 0.750001 0.555873 O\n0.196388 0.250000 0.444127 O\n0.720615 0.250000 0.113892 O\n0.788347 0.961822 0.340980 O\n0.788347 0.538179 0.340980 O\n0.257240 0.461291 0.169404 O\n0.257240 0.038709 0.169404 O\n0.279385 0.750001 0.886108 O\n0.689891 0.750001 0.051059 O\n0.250116 0.750001 0.414345 O\n0.310108 0.250000 0.948941 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1954333766919474,
"density_atomic": 0.10139370445440515,
"volume": 276.15126748417674,
"volume_molar": 5.93936358515044,
"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.61922758866995,
"spacegroup": 11
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{
"id": "jvasp-98790",
"created_at": "2022-09-04T14:36:04.727132Z",
"updated_at": "2022-09-04T14:36:04.727169Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
"nsites": 38,
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"elements": [
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"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 3.0608308092374887,
"density_atomic": 0.07362022910801048,
"volume": 516.162479530579,
"volume_molar": 8.180008175694121,
"formula_full": "Ca4 Zr2 Si8 O24",
"formula_reduced": "Ca2Zr(SiO3)4",
"formula_anonymous": "AB2C4D12",
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{
"id": "jvasp-97718",
"created_at": "2022-09-04T14:36:04.915408Z",
"updated_at": "2022-09-04T14:36:04.915431Z",
"structure_string": "Ta2 Pb2 F14\n1.0\n4.908956 -0.002774 0.000000\n-0.469895 6.795164 0.000000\n0.000000 0.000000 7.345875\nTa Pb F\n2 2 14\ndirect\n0.463623 0.785708 0.750000 Ta\n0.536379 0.214292 0.250000 Ta\n0.980435 0.683056 0.250000 Pb\n0.019567 0.316944 0.750000 Pb\n0.679637 0.794370 0.530240 F\n0.802059 0.358823 0.075344 F\n0.845437 0.050965 0.250000 F\n0.802059 0.358823 0.424656 F\n0.197943 0.641178 0.924657 F\n0.632439 0.060148 0.750000 F\n0.594083 0.512145 0.750000 F\n0.154565 0.949035 0.750000 F\n0.197943 0.641178 0.575344 F\n0.679637 0.794370 0.969761 F\n0.320365 0.205630 0.469761 F\n0.367562 0.939852 0.250000 F\n0.405918 0.487855 0.250000 F\n0.320365 0.205630 0.030240 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Pb-Ta",
"density": 7.063421266640832,
"density_atomic": 0.07346100407114523,
"volume": 245.02796044779666,
"volume_molar": 8.1977381552908,
"formula_full": "Ta2 Pb2 F14",
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{
"id": "jvasp-91778",
"created_at": "2022-09-04T14:36:05.875352Z",
"updated_at": "2022-09-04T14:36:05.875375Z",
"structure_string": "Pb4 S4\n1.0\n0.000000 -4.027969 0.000000\n-5.885917 0.000000 0.688833\n-0.421169 0.000000 -10.027769\nPb S\n4 4\ndirect\n0.250000 0.761821 0.612396 Pb\n0.750000 0.238179 0.387604 Pb\n0.250000 0.234088 0.899660 Pb\n0.750000 0.765913 0.100341 Pb\n0.250000 0.741287 0.907177 S\n0.750000 0.258713 0.092824 S\n0.750000 0.068982 0.658284 S\n0.250000 0.931018 0.341717 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.652030337754265,
"density_atomic": 0.03348543501773366,
"volume": 238.9098423169134,
"volume_molar": 17.984358742273216,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
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"spacegroup": 11
},
{
"id": "jvasp-97375",
"created_at": "2022-09-04T14:36:06.519849Z",
"updated_at": "2022-09-04T14:36:06.519871Z",
"structure_string": "Pr6 Ru2 I6\n1.0\n4.287496 0.000000 0.000000\n0.000000 9.265606 -0.546535\n0.000000 0.025352 12.518608\nPr Ru I\n6 2 6\ndirect\n0.750001 0.311568 0.119560 Pr\n0.250000 0.688432 0.880440 Pr\n0.250000 0.116532 0.336061 Pr\n0.750001 0.883468 0.663939 Pr\n0.250000 0.099055 0.889044 Pr\n0.750001 0.900946 0.110956 Pr\n0.250000 0.109882 0.120788 Ru\n0.750001 0.890118 0.879213 Ru\n0.250000 0.142437 0.616830 I\n0.750001 0.857563 0.383170 I\n0.750001 0.375821 0.379817 I\n0.250000 0.624179 0.620183 I\n0.250000 0.605487 0.137227 I\n0.750001 0.394513 0.862773 I\n",
"nsites": 14,
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"elements": [
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"density": 6.03955924562782,
"density_atomic": 0.028147677306182176,
"volume": 497.3767408128247,
"volume_molar": 21.394805313749053,
"formula_full": "Pr6 Ru2 I6",
"formula_reduced": "Pr3RuI3",
"formula_anonymous": "AB3C3",
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"spacegroup": 11
},
{
"id": "jvasp-90719",
"created_at": "2022-09-04T14:36:06.637396Z",
"updated_at": "2022-09-04T14:36:06.637423Z",
"structure_string": "Pr2 Cl2 O4\n1.0\n0.000000 -3.799788 0.000000\n-6.069198 0.000000 2.153840\n-0.199773 0.000000 -6.407275\nPr Cl O\n2 2 4\ndirect\n0.750000 0.696613 0.832262 Pr\n0.250000 0.303387 0.167739 Pr\n0.250000 0.744581 0.503901 Cl\n0.750000 0.255419 0.496100 Cl\n0.250000 0.910833 0.047600 O\n0.750000 0.089167 0.952401 O\n0.250000 0.456984 0.871732 O\n0.750000 0.543015 0.128269 O\n",
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"volume": 149.39740356879093,
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"formula_full": "Pr2 Cl2 O4",
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"spacegroup": 11
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{
"id": "jvasp-96441",
"created_at": "2022-09-04T14:36:08.758921Z",
"updated_at": "2022-09-04T14:36:08.758958Z",
"structure_string": "Na4 Li2 B10 P4 O28\n1.0\n7.429393 0.000000 -3.581858\n0.000000 9.215722 0.000000\n-0.004434 0.000000 8.389570\nNa Li B P O\n4 2 10 4 28\ndirect\n0.603289 0.250000 0.537186 Na\n0.396711 0.750000 0.462814 Na\n0.837799 0.250000 0.961554 Na\n0.162201 0.750000 0.038446 Na\n0.016208 0.250000 0.716732 Li\n0.983793 0.750000 0.283268 Li\n0.391103 0.750000 0.799627 B\n0.608898 0.250000 0.200372 B\n0.584259 0.750000 0.116223 B\n0.415742 0.250000 0.883776 B\n0.053363 0.750000 0.649077 B\n0.277096 0.250000 0.095496 B\n0.722905 0.750000 0.904504 B\n0.733540 0.750000 0.454763 B\n0.266460 0.250000 0.545237 B\n0.946637 0.250000 0.350923 B\n0.151284 0.056454 0.272181 P\n0.848716 0.556454 0.727819 P\n0.151284 0.443546 0.272181 P\n0.848716 0.943546 0.727819 P\n0.846196 0.106129 0.733023 O\n0.229084 0.750000 0.655564 O\n0.770916 0.250000 0.344436 O\n0.539826 0.750000 0.768572 O\n0.460174 0.250000 0.231427 O\n0.734147 0.750000 0.084399 O\n0.265853 0.250000 0.915601 O\n0.913311 0.750000 0.471101 O\n0.086689 0.250000 0.528899 O\n0.588261 0.750000 0.279639 O\n0.411739 0.250000 0.720361 O\n0.153804 0.606128 0.266976 O\n0.846196 0.393871 0.733023 O\n0.297846 0.117828 0.450855 O\n0.181454 0.117583 0.112663 O\n0.818546 0.617583 0.887336 O\n0.818546 0.882417 0.887336 O\n0.181454 0.382417 0.112663 O\n0.034910 0.617817 0.750479 O\n0.965090 0.117817 0.249521 O\n0.965090 0.382183 0.249521 O\n0.034910 0.882183 0.750479 O\n0.588562 0.250000 0.026134 O\n0.702154 0.617828 0.549145 O\n0.702154 0.882172 0.549145 O\n0.297846 0.382172 0.450855 O\n0.153804 0.893871 0.266976 O\n0.411438 0.750000 0.973866 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "B-Li-Na-O-P",
"density": 2.272299665682169,
"density_atomic": 0.08358522444264303,
"volume": 574.2641755175049,
"volume_molar": 7.204791038316168,
"formula_full": "Na4 Li2 B10 P4 O28",
"formula_reduced": "Na2LiB5(PO7)2",
"formula_anonymous": "AB2C2D5E14",
"energy_above_hull": 3.1577787881944444,
"spacegroup": 11
},
{
"id": "jvasp-88569",
"created_at": "2022-09-04T14:36:10.538758Z",
"updated_at": "2022-09-04T14:36:10.538789Z",
"structure_string": "Y6 Ru2 I6\n1.0\n4.208640 0.000000 0.000000\n0.000000 8.722528 -0.710700\n0.000000 0.016698 12.121145\nY Ru I\n6 2 6\ndirect\n0.750000 0.868877 0.126101 Y\n0.250000 0.131124 0.873900 Y\n0.750000 0.896151 0.678114 Y\n0.250000 0.103849 0.321886 Y\n0.250000 0.731707 0.892955 Y\n0.750000 0.268293 0.107046 Y\n0.750000 0.940352 0.903792 Ru\n0.250000 0.059649 0.096208 Ru\n0.250000 0.637011 0.629626 I\n0.750000 0.362989 0.370374 I\n0.750000 0.854205 0.392566 I\n0.250000 0.145795 0.607434 I\n0.250000 0.576234 0.135991 I\n0.750000 0.423766 0.864010 I\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.585922592515428,
"density_atomic": 0.03145947668090087,
"volume": 445.0169385207681,
"volume_molar": 19.142533173973796,
"formula_full": "Y6 Ru2 I6",
"formula_reduced": "Y3RuI3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.846135096428572,
"spacegroup": 11
},
{
"id": "jvasp-32309",
"created_at": "2022-09-04T14:36:11.335600Z",
"updated_at": "2022-09-04T14:36:11.335617Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n6.599774 -0.034666 0.000000\n-2.238506 9.673726 0.000000\n0.000000 0.000000 11.386106\nTa Te Br\n2 2 18\ndirect\n0.636832 0.136265 0.750000 Ta\n0.363166 0.863735 0.250000 Ta\n0.758792 0.540005 0.750000 Te\n0.241207 0.459995 0.250000 Te\n0.965503 0.676600 0.581239 Br\n0.034496 0.323400 0.081239 Br\n0.034496 0.323400 0.418761 Br\n0.965503 0.676600 0.918761 Br\n0.756858 0.009367 0.590106 Br\n0.243141 0.990633 0.090106 Br\n0.243141 0.990633 0.409894 Br\n0.533548 0.306411 0.594335 Br\n0.001924 0.314402 0.750000 Br\n0.543501 0.339269 0.250000 Br\n0.456497 0.660731 0.750000 Br\n0.722922 0.000114 0.250000 Br\n0.277077 -0.000115 0.750000 Br\n0.533548 0.306411 0.905666 Br\n0.466451 0.693589 0.405665 Br\n0.466451 0.693589 0.094335 Br\n-0.001924 0.685599 0.250000 Br\n0.756858 0.009367 0.909895 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Te",
"Br"
],
"chemical_system": "Br-Ta-Te",
"density": 4.7007673262098475,
"density_atomic": 0.03030070957330785,
"volume": 726.0556043010948,
"volume_molar": 19.874586584945707,
"formula_full": "Ta2 Te2 Br18",
"formula_reduced": "TaTeBr9",
"formula_anonymous": "ABC9",
"energy_above_hull": 0.6941894465151507,
"spacegroup": 11
}
]
}