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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4160",
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"results": [
{
"id": "jvasp-46664",
"created_at": "2022-09-04T14:38:06.552151Z",
"updated_at": "2022-09-04T14:38:06.552163Z",
"structure_string": "Ca5 Mn1 O6\n1.0\n0.000000 2.378459 2.378459\n-4.755296 2.369114 -2.369114\n-7.125160 -4.735131 2.356672\nCa Mn O\n5 1 6\ndirect\n0.835118 0.495266 0.670236 Ca\n0.335400 0.999461 0.670798 Ca\n0.164882 0.504734 0.329764 Ca\n0.500000 0.500000 0.000000 Ca\n0.664601 0.000539 0.329203 Ca\n0.000000 0.000000 0.000000 Mn\n0.917957 0.753114 0.835913 O\n0.421122 0.237769 0.842243 O\n0.251029 0.745767 0.502058 O\n0.578879 0.762230 0.157758 O\n0.748972 0.254233 0.497943 O\n0.082044 0.246885 0.164088 O\n",
"nsites": 12,
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],
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"density": 3.6346227342768636,
"density_atomic": 0.07476238002012793,
"volume": 160.50853379425985,
"volume_molar": 8.055041530752082,
"formula_full": "Ca5 Mn1 O6",
"formula_reduced": "Ca5MnO6",
"formula_anonymous": "AB5C6",
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"spacegroup": 12
},
{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
"nsites": 13,
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"elements": [
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"S",
"I"
],
"chemical_system": "I-Pb-S",
"density": 6.525269418155146,
"density_atomic": 0.027442040813249798,
"volume": 473.72570023010934,
"volume_molar": 21.944944987809865,
"formula_full": "Pb5 S2 I6",
"formula_reduced": "Pb5(SI3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 0.244312442307692,
"spacegroup": 12
},
{
"id": "jvasp-36795",
"created_at": "2022-09-04T14:38:06.306238Z",
"updated_at": "2022-09-04T14:38:06.306265Z",
"structure_string": "Ba2 Au2 O4\n1.0\n-2.116907 3.269321 -0.008862\n-5.029605 -3.275732 -1.994783\n-0.005362 0.000051 6.325067\nBa Au O\n2 2 4\ndirect\n0.000001 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.500001 Au\n0.726771 0.752787 0.752788 O\n0.500000 0.301227 0.698774 O\n0.500001 0.698774 0.301227 O\n0.273230 0.247213 0.247214 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Au",
"O"
],
"chemical_system": "Au-Ba-O",
"density": 8.22499085664155,
"density_atomic": 0.05409018248537481,
"volume": 147.90114642639784,
"volume_molar": 11.133519029314234,
"formula_full": "Ba2 Au2 O4",
"formula_reduced": "BaAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.840945135,
"spacegroup": 12
},
{
"id": "jvasp-9459",
"created_at": "2022-09-04T14:38:06.315525Z",
"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.5970223210514556,
"density_atomic": 0.08005723109687873,
"volume": 162.3838324394265,
"volume_molar": 7.5222945853729275,
"formula_full": "Ca2 Ti3 O8",
"formula_reduced": "Ca2Ti3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.566391833846154,
"spacegroup": 12
},
{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Sb",
"S",
"Br"
],
"chemical_system": "Br-Cd-S-Sb",
"density": 5.007583183393937,
"density_atomic": 0.03986775797283032,
"volume": 250.82925422630865,
"volume_molar": 15.105290756766555,
"formula_full": "Cd2 Sb2 S4 Br2",
"formula_reduced": "CdSbS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.6117079910000002,
"spacegroup": 12
},
{
"id": "jvasp-44676",
"created_at": "2022-09-04T14:38:06.358217Z",
"updated_at": "2022-09-04T14:38:06.358245Z",
"structure_string": "Mn4 Cr1 O8\n1.0\n-0.039612 3.013895 -4.931153\n1.622710 -2.540068 -4.931153\n-5.077339 1.506085 -2.506374\nMn Cr O\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.499999 0.500000 -0.000000 Cr\n0.468291 0.267480 0.799189 O\n0.977294 0.278239 0.776012 O\n0.502225 0.753307 0.776012 O\n0.973097 0.752670 0.779573 O\n0.026902 0.247329 0.220426 O\n0.497774 0.246692 0.223987 O\n0.022705 0.721761 0.223988 O\n0.531708 0.732519 0.200810 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.785263620872985,
"density_atomic": 0.09371707686422313,
"volume": 138.71538075002425,
"volume_molar": 6.425873449643388,
"formula_full": "Mn4 Cr1 O8",
"formula_reduced": "Mn4CrO8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.744136489655172,
"spacegroup": 12
},
{
"id": "jvasp-46972",
"created_at": "2022-09-04T14:38:07.153996Z",
"updated_at": "2022-09-04T14:38:07.154007Z",
"structure_string": "Na1 Mn3 O4\n1.0\n3.184182 -0.043775 -0.059516\n-0.264349 5.316506 0.059810\n-0.264371 -1.527656 5.092649\nNa Mn O\n1 3 4\ndirect\n0.000169 0.999937 0.999848 Na\n0.500163 -0.000057 0.499857 Mn\n0.000201 0.499923 0.499840 Mn\n0.500149 0.499946 0.999855 Mn\n0.000228 0.731072 0.268663 O\n0.453797 0.729653 0.729564 O\n0.546578 0.270210 0.270121 O\n0.000228 0.268753 0.730982 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.8429523542998005,
"density_atomic": 0.09266010023264845,
"volume": 86.33705316434818,
"volume_molar": 6.499173586991351,
"formula_full": "Na1 Mn3 O4",
"formula_reduced": "NaMn3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.9532905905172413,
"spacegroup": 12
},
{
"id": "jvasp-45994",
"created_at": "2022-09-04T14:38:07.268846Z",
"updated_at": "2022-09-04T14:38:07.268876Z",
"structure_string": "Ba1 Y2 F8\n1.0\n3.508023 5.281866 -0.005785\n-3.508023 5.281866 0.005785\n-0.727178 0.000000 4.225435\nBa Y F\n1 2 8\ndirect\n0.003071 0.996930 0.999980 Ba\n0.327157 0.320996 0.499997 Y\n0.679005 0.672843 0.499997 Y\n0.051029 0.669648 0.564137 F\n0.330353 0.948972 0.564137 F\n0.394585 0.605415 0.220625 F\n0.744070 0.737843 -0.000001 F\n0.262158 0.255931 -0.000001 F\n0.611533 0.388468 0.779346 F\n0.675843 0.044862 0.435888 F\n0.955138 0.324158 0.435888 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.9551306105077915,
"density_atomic": 0.07026915363755694,
"volume": 156.54094905905913,
"volume_molar": 8.570105726705851,
"formula_full": "Ba1 Y2 F8",
"formula_reduced": "BaY2F8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.2791251179545455,
"spacegroup": 12
},
{
"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",
"energy_above_hull": 2.9557241386699507,
"spacegroup": 12
},
{
"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",
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"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,
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"elements": [
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"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,
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"elements": [
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],
"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
}
]
}