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{
"id": "jvasp-9901",
"created_at": "2022-09-04T14:38:11.447778Z",
"updated_at": "2022-09-04T14:38:11.447811Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n5.897667 0.064346 0.005295\n-0.346525 5.887880 -0.005867\n-2.779575 -2.971965 4.270300\nZn Cu O\n2 4 8\ndirect\n0.875027 0.624989 0.750001 Zn\n0.124979 0.375014 0.250004 Zn\n0.500003 0.000003 0.000004 Cu\n-0.000002 -0.000000 0.499999 Cu\n0.500001 -0.000005 0.500000 Cu\n0.500001 0.499998 -0.000001 Cu\n0.718744 0.175480 0.938181 O\n0.324473 0.262715 0.043234 O\n0.219478 0.781252 0.456773 O\n0.762717 0.719430 0.438195 O\n0.780517 0.218748 0.543226 O\n0.675525 0.737283 0.956764 O\n0.237276 0.280572 0.561805 O\n0.281257 0.824522 0.061820 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.741376772137575,
"density_atomic": 0.09435827471560781,
"volume": 148.37066534117392,
"volume_molar": 6.38220736671002,
"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 88
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{
"id": "jvasp-86029",
"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
"nsites": 14,
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"elements": [
"Na",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-Na-O-V",
"density": 2.992499839643251,
"density_atomic": 0.07086737009875123,
"volume": 197.5521312628292,
"volume_molar": 8.497762442162529,
"formula_full": "Na2 Ca2 V2 O8",
"formula_reduced": "NaCaVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.7034239457142863,
"spacegroup": 63
},
{
"id": "jvasp-10051",
"created_at": "2022-09-04T14:38:11.993013Z",
"updated_at": "2022-09-04T14:38:11.993024Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.960968 -0.008541 -0.037031\n2.973087 5.166621 -0.037031\n2.947782 1.701904 4.813709\nMg Mn O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.991373 0.991372 0.008628 Mn\n0.258628 0.258627 0.241373 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.624999 0.625000 Mn\n0.397874 0.397873 0.366507 O\n0.399973 0.844055 0.377986 O\n0.397874 0.397873 0.837747 O\n0.844056 0.399972 0.377986 O\n0.405945 0.850027 0.872014 O\n0.850028 0.405944 0.872014 O\n0.852127 0.852126 0.412254 O\n0.852127 0.852126 0.883494 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.4134252942526695,
"density_atomic": 0.09387885173447867,
"volume": 149.12836854456594,
"volume_molar": 6.414800190603803,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.510508218965517,
"spacegroup": 74
},
{
"id": "jvasp-11095",
"created_at": "2022-09-04T14:38:11.953392Z",
"updated_at": "2022-09-04T14:38:11.953412Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.515463 -0.000125 3.761933\n2.171710 6.142686 3.761922\n-0.000129 -0.000105 7.524090\nCa Mn S\n2 4 8\ndirect\n0.874986 0.874969 0.875011 Ca\n0.125023 0.125032 0.124975 Ca\n0.500004 0.500005 0.499994 Mn\n0.500001 0.499978 0.000022 Mn\n-0.000006 0.500005 0.499996 Mn\n0.499988 0.000004 0.500006 Mn\n0.731923 0.731911 0.731917 S\n0.268066 0.268086 0.695789 S\n0.268070 0.695785 0.268082 S\n0.695797 0.268076 0.268077 S\n0.731926 0.304219 0.731918 S\n0.304216 0.731920 0.731926 S\n0.268072 0.268078 0.268084 S\n0.731931 0.731930 0.304202 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 3.068251210133533,
"density_atomic": 0.0464901273569391,
"volume": 301.1392051587995,
"volume_molar": 12.953590584434348,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4157292718226597,
"spacegroup": 227
},
{
"id": "jvasp-53487",
"created_at": "2022-09-04T14:38:11.960839Z",
"updated_at": "2022-09-04T14:38:11.960853Z",
"structure_string": "Yb2 Y4 S8\n1.0\n6.793250 0.000000 -2.411191\n-3.392188 5.890815 -2.398640\n-0.008875 0.000000 7.208468\nYb Y S\n2 4 8\ndirect\n0.124999 0.749999 0.875000 Yb\n0.374999 0.250000 0.625000 Yb\n0.249999 0.628294 0.378294 Y\n0.621705 0.371705 0.250000 Y\n0.749999 0.871705 0.121705 Y\n0.878294 0.128295 0.750000 Y\n0.504072 0.999462 0.860183 S\n0.139816 0.143891 0.139280 S\n0.360183 0.499463 0.004073 S\n0.639279 0.643890 0.639816 S\n0.504610 0.000537 0.360720 S\n0.995926 0.856108 0.495389 S\n0.860720 0.500537 0.004610 S\n0.995389 0.356109 0.495927 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Y",
"S"
],
"chemical_system": "S-Y-Yb",
"density": 5.518356335187951,
"density_atomic": 0.048553652599334925,
"volume": 288.34081990757926,
"volume_molar": 12.40306431669466,
"formula_full": "Yb2 Y4 S8",
"formula_reduced": "Yb(YS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7230759428571427,
"spacegroup": 122
},
{
"id": "jvasp-45912",
"created_at": "2022-09-04T14:38:12.276761Z",
"updated_at": "2022-09-04T14:38:12.276789Z",
"structure_string": "Li1 Ti4 V1 O8\n1.0\n5.812915 0.013075 -0.014619\n-0.090223 5.877983 0.036609\n-2.843231 -2.944163 4.166530\nLi Ti V O\n1 4 1 8\ndirect\n0.500000 0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.000000 0.500000 0.000000 V\n0.239827 0.250000 -0.010639 O\n0.784928 0.255621 0.522419 O\n0.751089 0.752298 0.499180 O\n0.248733 0.748657 0.000784 O\n0.751269 0.251344 0.999216 O\n0.248912 0.247703 0.500820 O\n0.215073 0.744380 0.477581 O\n0.760174 0.750001 0.010639 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.389633583526391,
"density_atomic": 0.09807714217370522,
"volume": 142.74477915766028,
"volume_molar": 6.140208234589603,
"formula_full": "Li1 Ti4 V1 O8",
"formula_reduced": "LiTi4VO8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 3.2942211095238094,
"spacegroup": 2
},
{
"id": "jvasp-52542",
"created_at": "2022-09-04T14:38:12.163969Z",
"updated_at": "2022-09-04T14:38:12.163983Z",
"structure_string": "Ba2 Y2 F10\n1.0\n2.229117 8.114264 0.010279\n-2.229117 8.114264 -0.010279\n-0.287840 0.000000 5.890564\nBa Y F\n2 2 10\ndirect\n0.672440 0.672440 0.750000 Ba\n0.327559 0.327559 0.250000 Ba\n0.925903 0.925904 0.750000 Y\n0.074096 0.074096 0.250000 Y\n0.261891 0.806000 0.592800 F\n0.193999 0.738109 0.092800 F\n0.195494 0.172048 0.010347 F\n0.381010 0.381010 0.750000 F\n0.172048 0.195494 0.489653 F\n0.827952 0.804506 0.510347 F\n0.618990 0.618990 0.250000 F\n0.804506 0.827952 0.989652 F\n0.806000 0.261891 0.907199 F\n0.738109 0.193999 0.407200 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 5.00520109272339,
"density_atomic": 0.06568426077585089,
"volume": 213.14086258465073,
"volume_molar": 9.168316258518459,
"formula_full": "Ba2 Y2 F10",
"formula_reduced": "BaYF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-46469",
"created_at": "2022-09-04T14:38:12.260202Z",
"updated_at": "2022-09-04T14:38:12.260227Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n0.000000 4.070555 4.070555\n4.054221 -0.002530 4.073084\n4.054221 4.073084 -0.002530\nLi Mn Fe O\n1 2 3 8\ndirect\n0.125346 0.124654 0.124654 Li\n0.497635 0.498911 0.005821 Mn\n0.497635 0.005821 0.498911 Mn\n0.008036 0.497677 0.497677 Fe\n0.496612 0.497677 0.497677 Fe\n0.873435 0.876565 0.876565 Fe\n0.715408 0.259748 0.259748 O\n0.265096 0.259748 0.259748 O\n0.262348 0.715485 0.259819 O\n0.262348 0.259819 0.715485 O\n0.738028 0.737242 0.286702 O\n0.738028 0.286702 0.737242 O\n0.737941 0.739975 0.739975 O\n0.282107 0.739975 0.739975 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 5.090121571159053,
"density_atomic": 0.10407440785333033,
"volume": 134.51914153314115,
"volume_molar": 5.786380037335273,
"formula_full": "Li1 Mn2 Fe3 O8",
"formula_reduced": "LiMn2Fe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.3012813559113297,
"spacegroup": 44
},
{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
"nsites": 14,
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"elements": [
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"Ni",
"S"
],
"chemical_system": "Cu-Ni-S-Si",
"density": 3.9686100781862024,
"density_atomic": 0.05637598694280692,
"volume": 248.33268132765306,
"volume_molar": 10.68210258759536,
"formula_full": "Cu4 Si2 Ni1 S7",
"formula_reduced": "Cu4Si2NiS7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 1.631272242857143,
"spacegroup": 5
},
{
"id": "jvasp-12391",
"created_at": "2022-09-04T14:38:12.292290Z",
"updated_at": "2022-09-04T14:38:12.292313Z",
"structure_string": "Fe6 S8\n1.0\n5.788967 -0.000000 3.342262\n1.929656 5.457890 3.342262\n0.000000 -0.000000 6.684523\nFe S\n6 8\ndirect\n0.500000 0.000000 0.499999 Fe\n0.000000 0.500000 0.499999 Fe\n0.500001 0.500000 -0.000001 Fe\n0.500001 0.500000 0.499999 Fe\n0.875001 0.875000 0.874999 Fe\n0.125000 0.125000 0.125000 Fe\n0.744713 0.744712 0.744711 S\n0.255288 0.255288 0.734136 S\n0.255288 0.734137 0.255287 S\n0.734138 0.255288 0.255287 S\n0.744713 0.265863 0.744711 S\n0.265864 0.744712 0.744711 S\n0.255288 0.255288 0.255287 S\n0.744713 0.744712 0.265862 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.6512924579393715,
"density_atomic": 0.06628751850140142,
"volume": 211.20114791601404,
"volume_molar": 9.08487886731298,
"formula_full": "Fe6 S8",
"formula_reduced": "Fe3S4",
"formula_anonymous": "A3B4",
"energy_above_hull": 2.844883785714285,
"spacegroup": 227
},
{
"id": "jvasp-10205",
"created_at": "2022-09-04T14:38:12.311692Z",
"updated_at": "2022-09-04T14:38:12.311717Z",
"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Zn",
"O"
],
"chemical_system": "Na-O-Zn",
"density": 4.081606846796214,
"density_atomic": 0.07654063100588618,
"volume": 182.9093883341955,
"volume_molar": 7.867900591957338,
"formula_full": "Na4 Zn4 O6",
"formula_reduced": "Na2Zn2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.2090013285714287,
"spacegroup": 14
},
{
"id": "jvasp-12314",
"created_at": "2022-09-04T14:38:12.337058Z",
"updated_at": "2022-09-04T14:38:12.337075Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311427 0.000000 0.000000\n-2.655714 4.721810 0.000000\n0.000000 -0.000000 8.632733\nGa Pb O\n4 2 8\ndirect\n0.709945 0.346644 0.447806 Ga\n0.363302 0.653356 0.552194 Ga\n0.709945 0.346644 0.052194 Ga\n0.363302 0.653356 0.947806 Ga\n0.022297 0.048209 0.250000 Pb\n0.974089 0.951791 0.750000 Pb\n0.873677 0.386957 0.250000 O\n0.486720 0.613043 0.750000 O\n0.679818 -0.000000 0.500000 O\n0.679818 -0.000000 0.000000 O\n0.369326 0.361804 0.439609 O\n0.007522 0.638196 0.560390 O\n0.007522 0.638196 0.939609 O\n0.369326 0.361804 0.060390 O\n",
"nsites": 14,
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"elements": [
"Ga",
"Pb",
"O"
],
"chemical_system": "Ga-O-Pb",
"density": 6.299065412421632,
"density_atomic": 0.064663618301154,
"volume": 216.5050513381209,
"volume_molar": 9.313027817208502,
"formula_full": "Ga4 Pb2 O8",
"formula_reduced": "Ga2PbO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.213939924285714,
"spacegroup": 40
}
]
}