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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=606",
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"results": [
{
"id": "jvasp-12002",
"created_at": "2022-09-04T14:37:28.693442Z",
"updated_at": "2022-09-04T14:37:28.693471Z",
"structure_string": "Cu4 H4 O4 F4\n1.0\n5.086967 -0.058402 0.000000\n-2.150612 4.919429 0.000000\n0.000000 0.000000 6.411602\nCu H O F\n4 4 4 4\ndirect\n0.989656 0.758709 0.379423 Cu\n0.010345 0.741291 0.879423 Cu\n0.010345 0.241291 0.620576 Cu\n0.989656 0.258709 0.120576 Cu\n0.391363 0.752675 0.136267 H\n0.608638 0.747325 0.636267 H\n0.608638 0.247325 0.863733 H\n0.391363 0.252675 0.363733 H\n0.172618 0.164658 0.360808 O\n0.827383 0.335342 0.860808 O\n0.827383 0.835342 0.639191 O\n0.172618 0.664658 0.139192 O\n0.721203 0.369017 0.388464 F\n0.278797 0.130983 0.888464 F\n0.278798 0.630983 0.611535 F\n0.721204 0.869017 0.111535 F\n",
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"formula_full": "Cu4 H4 O4 F4",
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{
"id": "jvasp-30216",
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"updated_at": "2022-09-04T14:37:28.748197Z",
"structure_string": "Sb16 Cl4 O22\n1.0\n15.269649 0.000000 12.090232\n0.000000 4.174292 0.000000\n-2.517010 0.000000 10.682779\nSb Cl O\n16 4 22\ndirect\n0.976128 0.679251 0.712609 Sb\n0.023872 0.320749 0.287391 Sb\n0.737897 0.017533 0.125782 Sb\n0.762103 0.517533 0.374218 Sb\n0.777676 0.539723 0.865904 Sb\n0.722324 0.039723 0.634096 Sb\n0.572427 0.322181 0.375903 Sb\n0.476128 0.820749 0.212609 Sb\n0.927573 0.822181 0.124097 Sb\n0.427573 0.677818 0.624097 Sb\n0.277676 0.960276 0.365904 Sb\n0.222324 0.460276 0.134096 Sb\n0.237897 0.482467 0.625782 Sb\n0.262103 0.982467 0.874218 Sb\n0.523872 0.179251 0.787391 Sb\n0.072427 0.177819 0.875903 Sb\n0.597235 0.529122 0.891109 Cl\n0.902765 0.029122 0.608891 Cl\n0.097235 0.970878 0.391109 Cl\n0.402765 0.470878 0.108891 Cl\n0.500000 0.000000 0.500000 O\n0.729487 0.531647 0.073513 O\n0.879466 0.587676 0.870820 O\n0.743473 0.536089 0.567898 O\n0.770513 0.031647 0.426486 O\n0.624532 0.994186 0.232237 O\n0.499711 0.428299 0.295784 O\n0.756527 0.036089 0.932102 O\n0.620534 0.087676 0.629180 O\n0.379466 0.912323 0.370820 O\n-0.000289 0.071701 0.795784 O\n0.500289 0.571701 0.704216 O\n0.375468 0.005813 0.767763 O\n0.229487 0.968352 0.573514 O\n0.256527 0.463911 0.432102 O\n0.120534 0.412323 0.129180 O\n0.000000 0.500000 0.000000 O\n0.270513 0.468352 0.926487 O\n0.124532 0.505813 0.732237 O\n0.875468 0.494186 0.267763 O\n0.243473 0.963910 0.067898 O\n0.000289 0.928299 0.204216 O\n",
"nsites": 42,
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"elements": [
"Sb",
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],
"chemical_system": "Cl-O-Sb",
"density": 5.018842063879632,
"density_atomic": 0.05198348479901253,
"volume": 807.9489122821913,
"volume_molar": 11.584719230124403,
"formula_full": "Sb16 Cl4 O22",
"formula_reduced": "Sb8Cl2O11",
"formula_anonymous": "A2B8C11",
"energy_above_hull": 2.327404544523809,
"spacegroup": 14
},
{
"id": "jvasp-4264",
"created_at": "2022-09-04T14:37:28.911678Z",
"updated_at": "2022-09-04T14:37:28.911734Z",
"structure_string": "Al4 Br12\n1.0\n0.000000 7.484806 -0.111218\n6.893358 0.000000 0.000000\n0.000000 -1.325558 -9.978995\nAl Br\n4 12\ndirect\n0.702299 0.096103 0.049604 Al\n0.297702 0.596103 0.450396 Al\n0.297702 0.903897 0.950396 Al\n0.702298 0.403897 0.549604 Al\n0.911650 0.911344 0.169782 Br\n0.088351 0.411344 0.330219 Br\n0.088351 0.088656 0.830219 Br\n0.911650 0.588656 0.669782 Br\n0.751132 0.410599 0.005725 Br\n0.248869 0.910599 0.494276 Br\n0.248868 0.589401 0.994276 Br\n0.751132 0.089401 0.505725 Br\n0.421905 0.071330 0.153474 Br\n0.578096 0.571330 0.346526 Br\n0.578096 0.928670 0.846526 Br\n0.421905 0.428670 0.653474 Br\n",
"nsites": 16,
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"elements": [
"Al",
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],
"chemical_system": "Al-Br",
"density": 3.4337369623570537,
"density_atomic": 0.031014545662899726,
"volume": 515.8869703882056,
"volume_molar": 19.41714969954829,
"formula_full": "Al4 Br12",
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"formula_anonymous": "AB3",
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"spacegroup": 14
},
{
"id": "jvasp-9104",
"created_at": "2022-09-04T14:37:29.003977Z",
"updated_at": "2022-09-04T14:37:29.004002Z",
"structure_string": "Rb4 O12\n1.0\n0.000000 6.387447 -0.078730\n5.925139 0.000000 0.000000\n0.000000 -4.733867 -7.361872\nRb O\n4 12\ndirect\n0.228233 0.747055 0.585572 Rb\n0.771766 0.247055 0.914428 Rb\n0.771767 0.252945 0.414428 Rb\n0.228233 0.752945 0.085572 Rb\n0.094992 0.435924 0.787703 O\n0.905008 0.935924 0.712296 O\n0.905008 0.564077 0.212296 O\n0.094992 0.064076 0.287704 O\n0.284664 0.212264 0.385739 O\n0.715336 0.712264 0.114260 O\n0.715336 0.787736 0.614260 O\n0.284664 0.287736 0.885739 O\n0.326010 0.255713 0.553897 O\n0.673989 0.755713 0.946103 O\n0.673990 0.744287 0.446103 O\n0.326010 0.244287 0.053897 O\n",
"nsites": 16,
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"density_atomic": 0.05697408045253984,
"volume": 280.82945565621213,
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"formula_full": "Rb4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-29801",
"created_at": "2022-09-04T14:37:29.069549Z",
"updated_at": "2022-09-04T14:37:29.069579Z",
"structure_string": "Te2 H4 O8\n1.0\n5.284627 0.000000 -2.689460\n0.000000 4.914617 0.000000\n0.016334 0.000000 5.279042\nTe H O\n2 4 8\ndirect\n-0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.398089 0.259016 0.806912 H\n0.601910 0.759017 0.693087 H\n0.601911 0.740984 0.193087 H\n0.398089 0.240984 0.306912 H\n0.341284 0.362290 0.626205 O\n0.658715 0.862290 0.873794 O\n0.658716 0.637711 0.373795 O\n0.341284 0.137710 0.126205 O\n0.883606 0.182805 0.634526 O\n0.116393 0.682806 0.865473 O\n0.116393 0.817195 0.365473 O\n0.883607 0.317195 0.134527 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.682439972272784,
"density_atomic": 0.10194961030665506,
"volume": 137.32274167492437,
"volume_molar": 5.906977713682234,
"formula_full": "Te2 H4 O8",
"formula_reduced": "Te(HO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4235573952380944,
"spacegroup": 14
},
{
"id": "jvasp-42536",
"created_at": "2022-09-04T14:37:29.155878Z",
"updated_at": "2022-09-04T14:37:29.155900Z",
"structure_string": "Li4 Fe2 F8\n1.0\n0.000000 5.346605 -0.111069\n5.242500 0.000000 0.000000\n0.000000 -2.553721 -5.240916\nLi Fe F\n4 2 8\ndirect\n0.371160 0.637533 0.843061 Li\n0.128757 0.707813 0.156910 Li\n0.871244 0.207813 0.843091 Li\n0.628841 0.137533 0.156940 Li\n0.250035 0.172695 0.500030 Fe\n0.749966 0.672695 0.499971 Fe\n0.981256 0.013470 0.627573 F\n0.021556 0.531872 0.849623 F\n0.521642 0.313541 0.849650 F\n0.481362 0.831956 0.627711 F\n0.518639 0.331956 0.372290 F\n0.478359 0.813541 0.150351 F\n0.978445 0.031872 0.150378 F\n0.018746 0.513470 0.372428 F\n",
"nsites": 14,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.261387232274436,
"density_atomic": 0.09434748338285587,
"volume": 148.38763576966778,
"volume_molar": 6.382937354632503,
"formula_full": "Li4 Fe2 F8",
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"spacegroup": 14
},
{
"id": "jvasp-42609",
"created_at": "2022-09-04T14:37:29.552278Z",
"updated_at": "2022-09-04T14:37:29.552292Z",
"structure_string": "Li4 Fe4 F16\n1.0\n0.000000 6.948688 0.016907\n4.885716 0.000000 0.000000\n0.000000 -1.424557 -7.102393\nLi Fe F\n4 4 16\ndirect\n0.841426 0.248003 0.144255 Li\n0.341426 0.251998 0.144256 Li\n0.658574 0.748003 0.855744 Li\n0.158573 0.751998 0.855744 Li\n0.692481 0.745658 0.325285 Fe\n0.192481 0.754343 0.325285 Fe\n0.807519 0.245658 0.674714 Fe\n0.307519 0.254343 0.674714 Fe\n0.405727 0.566194 0.801234 F\n0.905728 0.933807 0.801234 F\n0.557741 0.097191 0.679407 F\n0.191682 0.928686 0.557171 F\n0.057741 0.402809 0.679407 F\n0.691682 0.571315 0.557170 F\n0.308318 0.428686 0.442829 F\n0.094272 0.066194 0.198765 F\n0.808318 0.071315 0.442829 F\n0.442258 0.902809 0.320592 F\n0.807822 0.415807 0.902265 F\n0.594272 0.433807 0.198765 F\n0.192178 0.584193 0.097734 F\n0.692178 0.915808 0.097734 F\n0.942258 0.597192 0.320592 F\n0.307822 0.084193 0.902265 F\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09958352802861102,
"volume": 241.0037129142948,
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"formula_full": "Li4 Fe4 F16",
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{
"id": "jvasp-50924",
"created_at": "2022-09-04T14:37:29.785978Z",
"updated_at": "2022-09-04T14:37:29.785997Z",
"structure_string": "Hf2 Zr2 O8\n1.0\n0.000000 5.852769 -0.006956\n4.869599 0.000000 0.000000\n0.000000 -2.248110 -5.402370\nHf Zr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.150070 0.696877 0.844537 O\n0.150070 0.803124 0.344537 O\n0.345044 0.307837 0.649670 O\n0.345044 0.192163 0.149670 O\n0.654956 0.807837 0.850331 O\n0.654956 0.692164 0.350331 O\n0.849930 0.196877 0.655464 O\n0.849930 0.303123 0.155464 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.07789823187601758,
"volume": 154.0471421623425,
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"formula_full": "Hf2 Zr2 O8",
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"spacegroup": 14
},
{
"id": "jvasp-29883",
"created_at": "2022-09-04T14:37:29.958547Z",
"updated_at": "2022-09-04T14:37:29.958557Z",
"structure_string": "Pb8 Se8 O24\n1.0\n8.104069 0.000000 0.000000\n0.000000 8.611040 -2.002493\n0.000000 -0.006240 9.222547\nPb Se O\n8 8 24\ndirect\n0.174912 0.728672 0.604315 Pb\n0.166256 0.173030 0.007371 Pb\n0.666256 0.326970 0.992629 Pb\n0.833744 0.826970 0.992629 Pb\n0.674912 0.771328 0.395686 Pb\n0.325088 0.228672 0.604314 Pb\n0.333744 0.673030 0.007372 Pb\n0.825088 0.271328 0.395686 Pb\n0.603595 0.551108 0.678174 Se\n0.505004 0.053645 0.203419 Se\n0.896405 0.051108 0.678174 Se\n0.396405 0.448892 0.321827 Se\n0.005004 0.446355 0.796582 Se\n0.494996 0.946355 0.796582 Se\n0.103595 0.948892 0.321827 Se\n0.994996 0.553645 0.203419 Se\n0.842707 0.859788 0.659668 O\n0.550295 0.104274 0.389442 O\n0.680564 0.124222 0.131458 O\n0.180564 0.375778 0.868543 O\n0.319436 0.875778 0.868543 O\n0.881657 0.123842 0.870539 O\n0.449098 0.144787 0.842238 O\n0.390833 0.533786 0.659750 O\n0.550902 0.855213 0.157763 O\n0.342707 0.640212 0.340333 O\n0.949098 0.355213 0.157762 O\n0.109167 0.033786 0.659750 O\n0.118343 0.876158 0.129462 O\n0.949705 0.604274 0.389442 O\n0.618343 0.623842 0.870539 O\n0.890833 0.966214 0.340251 O\n0.050902 0.644787 0.842238 O\n0.050295 0.395726 0.610559 O\n0.157293 0.140212 0.340332 O\n0.449705 0.895726 0.610559 O\n0.819436 0.624222 0.131458 O\n0.657293 0.359788 0.659668 O\n0.609167 0.466214 0.340251 O\n0.381657 0.376158 0.129461 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.898424767089761,
"density_atomic": 0.062161103609070845,
"volume": 643.4892187815502,
"volume_molar": 9.687956632612329,
"formula_full": "Pb8 Se8 O24",
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"spacegroup": 14
},
{
"id": "jvasp-21102",
"created_at": "2022-09-04T14:37:30.110364Z",
"updated_at": "2022-09-04T14:37:30.110389Z",
"structure_string": "Na20 Si4 P12\n1.0\n0.000000 7.945762 0.021315\n7.305787 0.000000 0.000000\n0.000000 -7.807301 -13.107448\nNa Si P\n20 4 12\ndirect\n0.556760 0.505986 0.741814 Na\n0.159032 0.163330 0.081018 Na\n0.840969 0.663330 0.418982 Na\n0.159032 0.336670 0.581018 Na\n0.835856 0.345800 0.258501 Na\n0.164144 0.845800 0.241500 Na\n0.164144 0.654200 0.741500 Na\n0.835856 0.154200 0.758501 Na\n0.252760 0.970668 0.917460 Na\n0.747240 0.470668 0.582540 Na\n0.840969 0.836670 0.918982 Na\n0.252760 0.529333 0.417460 Na\n0.916698 0.516143 0.088665 Na\n0.083302 0.016143 0.411336 Na\n0.083302 0.483857 0.911336 Na\n0.916698 0.983857 0.588665 Na\n0.556760 0.994015 0.241814 Na\n0.747240 0.029333 0.082540 Na\n0.443241 0.494014 0.258187 Na\n0.443241 0.005986 0.758187 Na\n0.487692 0.360701 0.915795 Si\n0.512308 0.860701 0.584205 Si\n0.512308 0.639300 0.084205 Si\n0.487692 0.139299 0.415795 Si\n0.520217 0.682442 0.934631 P\n0.240204 0.741489 0.579803 P\n0.759797 0.241489 0.920198 P\n0.759797 0.258511 0.420198 P\n0.240204 0.758512 0.079803 P\n0.801664 0.769019 0.722785 P\n0.198336 0.269019 0.777216 P\n0.198336 0.230981 0.277216 P\n0.801664 0.730982 0.222785 P\n0.479783 0.317558 0.065370 P\n0.520217 0.817558 0.434630 P\n0.479784 0.182442 0.565370 P\n",
"nsites": 36,
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"density": 2.063066477173029,
"density_atomic": 0.04738886264602736,
"volume": 759.6721674648147,
"volume_molar": 12.707924233131687,
"formula_full": "Na20 Si4 P12",
"formula_reduced": "Na5SiP3",
"formula_anonymous": "AB3C5",
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"spacegroup": 14
},
{
"id": "jvasp-21731",
"created_at": "2022-09-04T14:37:30.108330Z",
"updated_at": "2022-09-04T14:37:30.108345Z",
"structure_string": "Na2 Nd4 Ru2 O12\n1.0\n0.000000 5.516573 -0.000391\n5.960547 0.000000 0.000000\n0.000000 -5.379559 -7.939391\nNa Nd Ru O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.773853 0.425906 0.752736 Nd\n0.226146 0.925906 0.747264 Nd\n0.226146 0.574095 0.247264 Nd\n0.773853 0.074094 0.252736 Nd\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.155432 0.826710 0.448722 O\n0.844567 0.326710 0.051277 O\n0.614603 0.453065 0.232203 O\n0.385396 0.953065 0.267797 O\n0.385396 0.546936 0.767797 O\n0.269315 0.218033 0.933716 O\n0.730684 0.781968 0.066284 O\n0.269315 0.281967 0.433716 O\n0.155432 0.673291 0.948722 O\n0.730684 0.718033 0.566284 O\n0.614603 0.046935 0.732203 O\n0.844567 0.173291 0.551277 O\n",
"nsites": 20,
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"elements": [
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"density": 6.469054693450219,
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"volume": 261.0739460526762,
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"formula_full": "Na2 Nd4 Ru2 O12",
"formula_reduced": "NaNd2RuO6",
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"spacegroup": 14
},
{
"id": "jvasp-33026",
"created_at": "2022-09-04T14:37:30.272179Z",
"updated_at": "2022-09-04T14:37:30.272197Z",
"structure_string": "V2 N4 Cl12 O4\n1.0\n6.527130 0.000000 -0.250898\n0.000000 6.631954 0.000000\n-0.068491 0.000000 10.185261\nV N Cl O\n2 4 12 4\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.926549 0.486680 0.808071 N\n0.073451 0.513319 0.191929 N\n0.573451 0.986680 0.691929 N\n0.426549 0.013320 0.308071 N\n0.209505 0.321519 0.519856 Cl\n0.811526 0.699659 0.998937 Cl\n0.538555 0.524214 0.729273 Cl\n0.709505 0.178481 0.019855 Cl\n0.290495 0.821518 0.980144 Cl\n0.311526 0.800340 0.498937 Cl\n0.188475 0.300340 0.001063 Cl\n0.961445 0.024215 0.770726 Cl\n0.688475 0.199660 0.501063 Cl\n0.790495 0.678481 0.480144 Cl\n0.038555 0.975785 0.229273 Cl\n0.461445 0.475785 0.270726 Cl\n0.027891 0.571353 0.740466 O\n0.472109 0.071353 0.759533 O\n0.527891 0.928646 0.240466 O\n0.972109 0.428647 0.259533 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"V",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-V",
"density": 2.438710033823267,
"density_atomic": 0.04991131634845327,
"volume": 440.7818027961463,
"volume_molar": 12.06568209493161,
"formula_full": "V2 N4 Cl12 O4",
"formula_reduced": "VN2(Cl3O)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.160070191363636,
"spacegroup": 14
}
]
}