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{
"id": "jvasp-44751",
"created_at": "2022-09-04T14:38:13.609889Z",
"updated_at": "2022-09-04T14:38:13.609910Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n-0.000000 3.975506 3.975506\n3.926963 0.054219 3.921287\n3.926963 3.921287 0.054219\nLi Fe Si O\n2 2 2 8\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 -0.000000 0.500000 Li\n0.000001 0.500000 0.500000 Fe\n0.500001 0.500000 0.500000 Fe\n0.111157 0.138843 0.138843 Si\n0.888846 0.861156 0.861156 Si\n0.238198 0.254535 0.254535 O\n0.752734 0.254535 0.254535 O\n0.241145 0.759662 0.258047 O\n0.241145 0.258047 0.759662 O\n0.758857 0.741952 0.240337 O\n0.758857 0.240337 0.741952 O\n0.247268 0.745464 0.745464 O\n0.761804 0.745464 0.745464 O\n",
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"formula_full": "Li2 Fe2 Si2 O8",
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{
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"updated_at": "2022-09-04T14:38:30.380468Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.996268 0.001709 0.645610\n2.468875 4.325279 0.703748\n0.560952 0.526935 8.490599\nLi Co Si O\n2 2 2 8\ndirect\n0.930815 0.079849 0.118511 Li\n0.097886 0.041957 0.632118 Li\n0.616955 0.680387 0.144261 Co\n0.401530 0.339704 0.638787 Co\n0.728653 0.645779 0.776450 Si\n0.255486 0.331321 0.277648 Si\n0.409911 -0.017762 0.778710 O\n0.022520 0.697098 0.682621 O\n0.798003 0.479137 0.963515 O\n0.242538 0.668183 0.198490 O\n0.705043 0.409542 0.679738 O\n0.334752 0.223164 0.465929 O\n0.920953 0.352235 0.272844 O\n0.534965 0.069101 0.169201 O\n",
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"density_atomic": 0.07740385227660086,
"volume": 180.86955091035168,
"volume_molar": 7.780156391286599,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "jvasp-44788",
"created_at": "2022-09-04T14:38:13.454374Z",
"updated_at": "2022-09-04T14:38:13.454387Z",
"structure_string": "Li1 Co6 O7\n1.0\n5.102915 -0.001202 -0.029752\n-0.851506 5.027544 -0.007238\n-0.825672 -0.992779 4.938837\nLi Co O\n1 6 7\ndirect\n0.000003 -0.000002 -0.000002 Li\n0.278762 0.571964 0.137772 Co\n0.137642 0.278022 0.571504 Co\n0.427848 0.861999 0.721675 Co\n0.572154 0.137997 0.278337 Co\n0.721223 0.428030 0.862229 Co\n0.862363 0.721982 0.428495 Co\n0.073403 0.642531 0.778221 O\n0.500002 0.500000 0.499999 O\n0.222032 0.926342 0.356990 O\n0.926586 0.357466 0.221769 O\n0.356862 0.221728 0.926331 O\n0.643143 0.778273 0.073676 O\n0.777979 0.073663 0.643005 O\n",
"nsites": 14,
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"elements": [
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"density": 6.202090660183997,
"density_atomic": 0.11065783661875168,
"volume": 126.51611876557877,
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"formula_full": "Li1 Co6 O7",
"formula_reduced": "LiCo6O7",
"formula_anonymous": "AB6C7",
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"spacegroup": 148
},
{
"id": "jvasp-12373",
"created_at": "2022-09-04T14:38:13.413242Z",
"updated_at": "2022-09-04T14:38:13.413269Z",
"structure_string": "Cr4 Co2 S8\n1.0\n5.979248 -0.000000 3.452121\n1.993083 5.637290 3.452121\n-0.000000 -0.000000 6.904241\nCr Co S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875000 0.875000 Co\n0.732788 0.255737 0.255737 S\n0.267212 0.744263 0.744263 S\n0.744262 0.744263 0.744263 S\n0.255737 0.255737 0.732788 S\n0.744263 0.267212 0.744262 S\n0.255737 0.732788 0.255737 S\n0.744262 0.744263 0.267212 S\n0.255737 0.255737 0.255737 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density": 4.155428318448156,
"density_atomic": 0.06015824379620072,
"volume": 232.71955955742456,
"volume_molar": 10.0104996090001,
"formula_full": "Cr4 Co2 S8",
"formula_reduced": "Cr2CoS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-9902",
"created_at": "2022-09-04T14:38:20.100943Z",
"updated_at": "2022-09-04T14:38:20.100969Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n6.442878 -0.465173 -0.658484\n-3.605403 5.359414 0.657771\n-3.606610 -1.178595 5.269063\nMg Ag O\n2 4 8\ndirect\n0.249991 0.899510 0.149537 Mg\n0.750020 0.149541 0.899510 Mg\n-0.002207 -0.004635 0.494536 Ag\n0.502201 0.496733 0.497570 Ag\n0.500824 0.497564 -0.004633 Ag\n-0.000832 0.494537 0.496729 Ag\n0.116519 0.101918 0.842131 O\n0.750576 0.147862 0.258572 O\n0.749375 0.507936 0.897283 O\n0.610690 0.258579 0.507953 O\n0.259826 0.485417 0.101946 O\n0.240235 0.842172 0.725562 O\n0.383452 0.725573 0.485403 O\n0.889339 0.897297 0.147898 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.169111767681985,
"density_atomic": 0.08553468998843704,
"volume": 163.67628154018658,
"volume_molar": 7.04058290363138,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 80
},
{
"id": "jvasp-29484",
"created_at": "2022-09-04T14:38:13.285276Z",
"updated_at": "2022-09-04T14:38:13.285295Z",
"structure_string": "Zn2 In4 S8\n1.0\n3.914873 -0.000000 -0.000000\n-1.957436 3.390380 -0.000000\n-0.000000 -0.000000 24.756149\nZn In S\n2 4 8\ndirect\n0.000000 0.000000 0.912996 Zn\n0.000000 0.000000 0.412996 Zn\n0.666666 0.333333 0.594368 In\n0.333332 0.666667 0.094368 In\n0.333332 0.666667 0.756440 In\n0.666666 0.333333 0.256440 In\n0.333332 0.666667 0.934373 S\n0.666666 0.333333 0.434373 S\n0.666666 0.333333 0.693940 S\n0.000000 0.000000 0.807581 S\n0.000000 0.000000 0.050802 S\n0.333332 0.666667 0.193940 S\n0.000000 0.000000 0.307581 S\n0.000000 0.000000 0.550802 S\n",
"nsites": 14,
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"elements": [
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"In",
"S"
],
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"density": 4.27841933381215,
"density_atomic": 0.04260679752707451,
"volume": 328.58606636895655,
"volume_molar": 14.134225310346848,
"formula_full": "Zn2 In4 S8",
"formula_reduced": "Zn(InS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.7696842814285715,
"spacegroup": 186
},
{
"id": "jvasp-48079",
"created_at": "2022-09-04T14:38:20.052487Z",
"updated_at": "2022-09-04T14:38:20.052508Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.007816 0.058042\n5.385238 0.000000 0.000000\n0.000000 -4.809225 -6.309934\nLi Co Si O\n2 2 2 8\ndirect\n0.269339 0.335184 0.738310 Li\n0.269340 0.664816 0.238310 Li\n0.018246 0.171036 -0.012766 Co\n0.018245 0.828965 0.487233 Co\n0.763607 0.671311 0.739848 Si\n0.763607 0.328689 0.239848 Si\n0.409316 0.666204 0.712909 O\n0.676139 0.213587 0.018000 O\n0.049798 0.166767 0.457052 O\n0.908915 0.613493 0.268329 O\n0.409316 0.333797 0.212910 O\n0.676139 0.786414 0.517999 O\n0.049797 0.833234 0.957051 O\n0.908915 0.386508 0.768328 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.110242033947528,
"density_atomic": 0.08300484464995085,
"volume": 168.66485394968197,
"volume_molar": 7.25516779821305,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-43026",
"created_at": "2022-09-04T14:38:13.191987Z",
"updated_at": "2022-09-04T14:38:13.192017Z",
"structure_string": "Mn2 Al4 O8\n1.0\n5.834272 0.000000 0.000000\n2.917136 5.052687 -0.000002\n0.000000 -3.368377 4.763693\nMn Al O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.500000 0.750000 Mn\n0.375000 0.250000 0.375000 Al\n0.375000 0.249999 0.874999 Al\n0.375000 0.750000 0.375000 Al\n0.875000 0.750000 0.375000 Al\n0.141016 0.282039 0.141018 O\n0.173054 0.217961 0.608981 O\n0.141019 0.717961 0.576947 O\n0.141019 0.717962 0.141016 O\n0.608985 0.217961 0.608981 O\n0.576946 0.282039 0.141018 O\n0.608982 0.782039 0.608984 O\n0.608982 0.782040 0.173054 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09969544672061864,
"volume": 140.42767709575418,
"volume_molar": 6.040537414788997,
"formula_full": "Mn2 Al4 O8",
"formula_reduced": "MnAl2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-53187",
"created_at": "2022-09-04T14:38:13.173196Z",
"updated_at": "2022-09-04T14:38:13.173225Z",
"structure_string": "K4 S2 O8\n1.0\n5.759328 -0.081452 -0.054392\n-2.950203 5.109902 0.108783\n0.072266 -0.125168 7.865397\nK S O\n4 2 8\ndirect\n0.382146 0.691073 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 -0.000000 0.500000 K\n0.617856 0.308927 0.250000 K\n0.302651 0.651326 0.250000 S\n0.697350 0.348674 0.750000 S\n0.126408 0.769001 0.250001 O\n0.475591 0.737793 0.403910 O\n0.475591 0.737798 0.096090 O\n0.126407 0.357406 0.249999 O\n0.873594 0.642594 0.750002 O\n0.524410 0.262206 0.596090 O\n0.524410 0.262202 0.903911 O\n0.873594 0.230999 0.749999 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.06095882327617533,
"volume": 229.66322588893627,
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"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
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"spacegroup": 63
},
{
"id": "jvasp-34441",
"created_at": "2022-09-04T14:38:13.067044Z",
"updated_at": "2022-09-04T14:38:13.067076Z",
"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
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],
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"volume": 166.72192573021377,
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"formula_full": "Cd2 C4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-42989",
"created_at": "2022-09-04T14:38:13.040213Z",
"updated_at": "2022-09-04T14:38:13.040233Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.881310 0.055168 0.039009\n2.988431 5.065779 0.039009\n2.988431 1.725372 4.763060\nLi Mn V O\n2 1 3 8\ndirect\n0.127050 0.127050 0.127050 Li\n0.872949 0.872950 0.872950 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.260625 0.260626 0.260626 O\n0.262837 0.262837 0.716270 O\n0.262837 0.716270 0.262837 O\n0.716270 0.262837 0.262837 O\n0.283731 0.737163 0.737163 O\n0.737163 0.283731 0.737163 O\n0.737162 0.737163 0.283731 O\n0.739374 0.739374 0.739375 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09975506927441331,
"volume": 140.3437449528285,
"volume_molar": 6.036927049224807,
"formula_full": "Li2 Mn1 V3 O8",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-52532",
"created_at": "2022-09-04T14:38:13.041043Z",
"updated_at": "2022-09-04T14:38:13.041071Z",
"structure_string": "Al4 Cu2 O8\n1.0\n2.776957 4.966405 -0.000000\n-3.047288 4.963454 0.000172\n2.689709 -1.503946 4.671635\nAl Cu O\n4 2 8\ndirect\n0.012338 0.975322 0.987661 Al\n0.237661 0.524677 0.262339 Al\n0.125000 0.250000 0.625000 Al\n0.625000 0.250000 0.625000 Al\n0.625000 0.750000 0.125000 Cu\n0.625000 0.750000 0.625000 Cu\n0.357748 0.789523 0.394763 O\n0.852728 0.789523 0.394763 O\n0.397272 0.710477 0.855238 O\n0.359609 0.280782 0.406296 O\n0.359609 0.280782 0.874487 O\n0.892251 0.710477 0.855238 O\n0.890392 0.219217 0.375514 O\n0.890392 0.219217 0.843705 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10363124708717579,
"volume": 135.0943889367947,
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"formula_full": "Al4 Cu2 O8",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6996714357142857,
"spacegroup": 74
}
]
}