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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=496",
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"results": [
{
"id": "jvasp-42936",
"created_at": "2022-09-04T14:38:06.424899Z",
"updated_at": "2022-09-04T14:38:06.424926Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.635863 0.017271 -0.033676\n2.832890 4.906708 -0.000000\n-0.038777 -3.248750 4.742495\nLi Mn Co O\n2 1 3 8\ndirect\n0.499999 -0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.238485 0.023185 0.786133 O\n0.238485 0.524462 0.786133 O\n0.272305 0.464048 0.200399 O\n0.729891 0.031368 0.792627 O\n0.270108 0.968632 0.207374 O\n0.727694 0.535953 0.799602 O\n0.761514 0.475538 0.213868 O\n0.761514 0.976815 0.213868 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.728016762611596,
"density_atomic": 0.10669248717428206,
"volume": 131.2182363612071,
"volume_molar": 5.644390640329567,
"formula_full": "Li2 Mn1 Co3 O8",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 12
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{
"id": "jvasp-51699",
"created_at": "2022-09-04T14:38:08.855847Z",
"updated_at": "2022-09-04T14:38:08.855870Z",
"structure_string": "S3 F18\n1.0\n4.713653 0.017680 0.008593\n0.645613 7.908063 -0.036064\n0.650580 3.795908 6.943445\nS F\n3 18\ndirect\n0.000000 0.000000 0.000000 S\n0.419153 0.668027 0.668208 S\n0.580846 0.331973 0.331793 S\n0.759897 0.131550 0.409778 F\n0.240101 0.868450 0.590223 F\n0.353655 0.252637 0.253015 F\n0.646344 0.747363 0.746986 F\n0.808053 0.411348 0.410596 F\n0.191945 0.588651 0.589405 F\n0.402176 0.254165 0.532245 F\n0.597823 0.745835 0.467755 F\n0.759735 0.409685 0.131432 F\n0.240263 0.590314 0.868569 F\n0.290865 0.930355 0.929328 F\n0.709134 0.069644 0.070673 F\n0.123837 0.205463 0.928638 F\n0.876161 0.794537 0.071363 F\n0.876419 0.073807 0.794194 F\n0.123580 0.926192 0.205806 F\n0.597987 0.467518 0.746269 F\n0.402011 0.532481 0.253732 F\n",
"nsites": 21,
"nelements": 2,
"elements": [
"S",
"F"
],
"chemical_system": "F-S",
"density": 2.8052788013238645,
"density_atomic": 0.08096685996104527,
"volume": 259.3653750448456,
"volume_molar": 7.437784746620245,
"formula_full": "S3 F18",
"formula_reduced": "SF6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-31903",
"created_at": "2022-09-04T14:38:06.437715Z",
"updated_at": "2022-09-04T14:38:06.437745Z",
"structure_string": "Ga2 Cl6\n1.0\n6.866396 0.003417 -0.058558\n-3.453862 4.873990 -3.280167\n0.026978 -0.044666 6.866775\nGa Cl\n2 6\ndirect\n0.161252 0.076722 0.236668 Ga\n0.838749 0.923277 0.763332 Ga\n0.806006 0.612275 0.427887 Cl\n0.240728 0.235971 0.994714 Cl\n0.322806 0.870906 0.204682 Cl\n0.193995 0.387725 0.572112 Cl\n0.759273 0.764028 0.005286 Cl\n0.677195 0.129094 0.795318 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.5549499913169593,
"density_atomic": 0.03495250732678792,
"volume": 228.88200623789666,
"volume_molar": 17.229495737447646,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-8213",
"created_at": "2022-09-04T14:38:06.444748Z",
"updated_at": "2022-09-04T14:38:06.444775Z",
"structure_string": "Cr3 S4\n1.0\n3.334826 0.000000 -0.906741\n-0.710527 5.403231 -2.613186\n-0.021889 -0.052052 6.505306\nCr S\n3 4\ndirect\n0.735601 0.718770 0.471200 Cr\n0.264399 0.281230 0.528800 Cr\n0.000000 0.000000 0.000000 Cr\n0.123187 0.447978 0.246374 S\n0.876813 0.552022 0.753626 S\n0.633104 0.978125 0.266208 S\n0.366896 0.021875 0.733792 S\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 4.0472528408353385,
"density_atomic": 0.0600221300006726,
"volume": 116.62365197505585,
"volume_molar": 10.033200687700548,
"formula_full": "Cr3 S4",
"formula_reduced": "Cr3S4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.4737788857142866,
"spacegroup": 12
},
{
"id": "jvasp-30062",
"created_at": "2022-09-04T14:38:06.585072Z",
"updated_at": "2022-09-04T14:38:06.585084Z",
"structure_string": "Nb2 Si1 Te4\n1.0\n2.975830 -0.479911 -2.170515\n-2.308536 7.952880 -1.744831\n0.825029 -0.605866 7.621678\nNb Si Te\n2 1 4\ndirect\n0.802128 0.366034 0.186389 Nb\n0.912173 0.333064 0.813051 Nb\n0.357137 0.849515 -0.000307 Si\n0.217070 0.060479 0.754262 Te\n0.497254 0.638636 0.245192 Te\n0.409987 0.555151 0.699769 Te\n0.304247 0.143921 0.299642 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Te"
],
"chemical_system": "Nb-Si-Te",
"density": 6.656494322985907,
"density_atomic": 0.03874155662959968,
"volume": 180.68453126253053,
"volume_molar": 15.54439543453685,
"formula_full": "Nb2 Si1 Te4",
"formula_reduced": "Nb2SiTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.863964066666667,
"spacegroup": 12
},
{
"id": "jvasp-77411",
"created_at": "2022-09-04T14:38:06.700806Z",
"updated_at": "2022-09-04T14:38:06.700827Z",
"structure_string": "Hf1 Mg1 Hg2\n1.0\n-11.225415 2.499006 -2.400135\n-8.086163 1.601601 1.152019\n-7.160912 4.218607 -0.450563\nHf Mg Hg\n1 1 2\ndirect\n0.500000 -0.000001 0.000001 Hf\n0.000000 0.000000 0.000000 Mg\n0.743800 0.004083 0.004086 Hg\n0.256201 -0.004085 -0.004084 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Hg"
],
"chemical_system": "Hf-Hg-Mg",
"density": 11.490606963205707,
"density_atomic": 0.04582842175532051,
"volume": 87.2820805690437,
"volume_molar": 13.14062437531105,
"formula_full": "Hf1 Mg1 Hg2",
"formula_reduced": "HfMgHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3365228125,
"spacegroup": 12
},
{
"id": "jvasp-11703",
"created_at": "2022-09-04T14:38:06.746233Z",
"updated_at": "2022-09-04T14:38:06.746261Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746104 0.001988 -1.478684\n-0.860045 5.111562 -2.753599\n-0.001253 -0.000852 6.254269\nCa Mn O\n2 3 8\ndirect\n0.666545 0.724982 0.449963 Ca\n0.333455 0.275019 0.550038 Ca\n0.500001 0.999999 0.000000 Mn\n0.999999 0.740782 0.000001 Mn\n0.999998 0.259219 0.000001 Mn\n0.041439 0.396623 0.793248 O\n0.958562 0.603376 0.206753 O\n0.097648 0.903047 0.806093 O\n0.902353 0.096953 0.193907 O\n0.391857 0.323328 0.201277 O\n0.391858 0.877949 0.201277 O\n0.608144 0.122051 0.798724 O\n0.608145 0.676673 0.798724 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.082080641596522,
"density_atomic": 0.08568550611712716,
"volume": 151.71760766902335,
"volume_molar": 7.0281906857947245,
"formula_full": "Ca2 Mn3 O8",
"formula_reduced": "Ca2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.7572623510875327,
"spacegroup": 12
},
{
"id": "jvasp-30114",
"created_at": "2022-09-04T14:38:06.808327Z",
"updated_at": "2022-09-04T14:38:06.808352Z",
"structure_string": "Mn2 O4\n1.0\n1.436905 -2.347495 -0.000295\n3.212081 0.353375 4.063225\n-3.903873 -2.390033 0.938843\nMn O\n2 4\ndirect\n-0.004909 0.008680 0.971207 Mn\n0.499962 -0.001219 0.528313 Mn\n0.125305 0.747936 0.553115 O\n0.596574 0.805515 0.076102 O\n0.369743 0.259525 0.946415 O\n0.898469 0.201937 0.423430 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.914568653364508,
"density_atomic": 0.10213008379406638,
"volume": 58.74860547552583,
"volume_molar": 5.896539527122054,
"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.1904714137931043,
"spacegroup": 12
},
{
"id": "jvasp-29349",
"created_at": "2022-09-04T14:38:06.839712Z",
"updated_at": "2022-09-04T14:38:06.839732Z",
"structure_string": "Sc5 Cl8\n1.0\n3.499806 -0.000028 0.664343\n1.655855 9.137158 0.827171\n0.002157 -0.620689 9.538298\nSc Cl\n5 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.515773 0.318926 0.649526 Sc\n0.484228 0.681074 0.350474 Sc\n0.123358 0.385450 0.367811 Sc\n0.876643 0.614550 0.632189 Sc\n0.698323 0.182156 0.421188 Cl\n0.301677 0.817844 0.578812 Cl\n0.364910 0.162568 0.107616 Cl\n0.635091 0.837432 0.892384 Cl\n0.673217 0.472845 0.180722 Cl\n0.326784 0.527155 0.819278 Cl\n0.966828 0.841516 0.224838 Cl\n0.033173 0.158484 0.775162 Cl\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Sc",
"Cl"
],
"chemical_system": "Cl-Sc",
"density": 2.7578223528561865,
"density_atomic": 0.04246703687013487,
"volume": 306.1197803782328,
"volume_molar": 14.180741591215416,
"formula_full": "Sc5 Cl8",
"formula_reduced": "Sc5Cl8",
"formula_anonymous": "A5B8",
"energy_above_hull": 1.1617752915384618,
"spacegroup": 12
},
{
"id": "jvasp-38891",
"created_at": "2022-09-04T14:38:06.887494Z",
"updated_at": "2022-09-04T14:38:06.887527Z",
"structure_string": "Zr2 Zn1 Ag2 F14\n1.0\n4.522014 -3.347745 -0.026256\n4.522014 3.347745 -0.026256\n-0.122948 0.000000 9.240188\nZr Zn Ag F\n2 1 2 14\ndirect\n0.107728 0.107728 0.205440 Zr\n0.892271 0.892271 0.794559 Zr\n0.500001 0.500001 0.000001 Zn\n0.690460 0.690460 0.388464 Ag\n0.309539 0.309539 0.611534 Ag\n0.688079 0.688079 0.878036 F\n0.101253 0.101253 0.716601 F\n0.001811 0.641925 0.618018 F\n0.641925 0.001811 0.618018 F\n0.499999 0.499999 0.499999 F\n0.358075 0.998189 0.381980 F\n0.898747 0.898747 0.283400 F\n0.612386 0.206542 0.859539 F\n0.311919 0.311919 0.121963 F\n0.387612 0.793457 0.140459 F\n0.793457 0.387612 0.140459 F\n0.000000 0.000000 0.000000 F\n0.998189 0.358075 0.381980 F\n0.206542 0.612386 0.859539 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Zr",
"Zn",
"Ag",
"F"
],
"chemical_system": "Ag-F-Zn-Zr",
"density": 4.3306707300161325,
"density_atomic": 0.06791912445114812,
"volume": 279.7444777673193,
"volume_molar": 8.866634852355197,
"formula_full": "Zr2 Zn1 Ag2 F14",
"formula_reduced": "Zr2ZnAg2F14",
"formula_anonymous": "AB2C2D14",
"energy_above_hull": 0.1461204144736848,
"spacegroup": 12
},
{
"id": "jvasp-29447",
"created_at": "2022-09-04T14:38:06.893754Z",
"updated_at": "2022-09-04T14:38:06.893773Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n3.702489 -0.000000 -0.000000\n-1.851244 6.245937 -0.148444\n-0.000000 -0.090466 8.921943\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.216682 0.433364 0.786236 Bi\n0.783319 0.566636 0.213765 Bi\n0.119291 0.238581 0.046548 S\n0.556476 0.112952 0.749867 S\n0.880710 0.761419 0.953452 S\n0.443525 0.887048 0.250133 S\n0.127775 0.255550 0.450838 Br\n0.872226 0.744450 0.549162 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Bi",
"S",
"Br"
],
"chemical_system": "Bi-Br-Mn-S",
"density": 6.568141254729863,
"density_atomic": 0.04847902208456596,
"volume": 206.27478793933125,
"volume_molar": 12.422158082098033,
"formula_full": "Mn2 Bi2 S4 Br2",
"formula_reduced": "MnBiS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.818485129275862,
"spacegroup": 12
},
{
"id": "jvasp-38011",
"created_at": "2022-09-04T14:38:07.033158Z",
"updated_at": "2022-09-04T14:38:07.033185Z",
"structure_string": "Na3 Mn2 Sb1 O6\n1.0\n-5.538479 0.000000 0.008885\n-2.769240 -4.780776 0.004443\n-1.863066 0.000000 5.393879\nNa Mn Sb O\n3 2 1 6\ndirect\n0.500000 0.000000 0.500001 Na\n0.172551 0.654898 0.500000 Na\n0.827450 0.345103 0.500001 Na\n0.333777 0.332447 0.000000 Mn\n0.666223 0.667554 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.069322 0.309754 0.789632 O\n0.238987 0.000000 0.206810 O\n0.761014 0.000000 0.793191 O\n0.379075 0.690247 0.789632 O\n0.620925 0.309754 0.210369 O\n0.930679 0.690247 0.210369 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-Na-O-Sb",
"density": 4.6137534165492005,
"density_atomic": 0.08406821956122675,
"volume": 142.7412173426656,
"volume_molar": 7.163397525760711,
"formula_full": "Na3 Mn2 Sb1 O6",
"formula_reduced": "Na3Mn2SbO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.138713215229885,
"spacegroup": 12
}
]
}