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{
"id": "jvasp-46283",
"created_at": "2022-09-04T14:38:09.964812Z",
"updated_at": "2022-09-04T14:38:09.964847Z",
"structure_string": "Li4 Cr2 O8\n1.0\n5.198384 0.097064 -0.048206\n-2.240153 -4.657676 -0.146366\n-2.482801 -0.199313 -7.355749\nLi Cr O\n4 2 8\ndirect\n0.704345 0.345850 0.193551 Li\n0.279332 0.688307 0.608176 Li\n0.978389 0.121595 0.527674 Li\n0.080947 0.192116 0.972201 Li\n0.322827 0.704523 0.222790 Cr\n0.667990 0.332904 0.745276 Cr\n0.132873 0.847114 0.057658 O\n0.396255 0.476664 0.140515 O\n0.633419 0.963575 0.330573 O\n0.107820 0.519287 0.367198 O\n0.975272 0.343315 0.707656 O\n0.355873 0.084366 0.624601 O\n0.657657 0.651148 0.698008 O\n0.704910 0.238444 0.964431 O\n",
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"volume": 176.92038762983898,
"volume_molar": 7.610281983004666,
"formula_full": "Li4 Cr2 O8",
"formula_reduced": "Li2CrO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 1
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{
"id": "jvasp-44510",
"created_at": "2022-09-04T14:38:18.187063Z",
"updated_at": "2022-09-04T14:38:18.187085Z",
"structure_string": "Cr6 O8\n1.0\n2.806324 -2.943075 -4.248691\n3.074893 2.906082 4.228644\n2.780100 -2.967858 4.248691\nCr O\n6 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.284087 0.034089 0.215918 O\n0.743008 0.000028 0.242966 O\n0.284082 0.534089 0.215913 O\n0.742966 0.499972 0.243008 O\n0.257034 0.500027 0.756991 O\n0.715918 0.465910 0.784087 O\n0.256991 -0.000028 0.757034 O\n0.715913 0.965910 0.784081 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.976152813018016,
"density_atomic": 0.09535595183843287,
"volume": 146.81831317379132,
"volume_molar": 6.315432486273813,
"formula_full": "Cr6 O8",
"formula_reduced": "Cr3O4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.655012314285714,
"spacegroup": 65
},
{
"id": "jvasp-44741",
"created_at": "2022-09-04T14:38:07.197657Z",
"updated_at": "2022-09-04T14:38:07.197670Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.802680 0.007216 0.005102\n2.907588 5.021660 0.005102\n2.907588 1.678697 4.732766\nLi V Fe O\n2 3 1 8\ndirect\n0.125221 0.125221 0.125221 Li\n0.874779 0.874781 0.874779 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000001 0.500000 V\n0.500000 0.500001 -0.000000 V\n0.500000 0.500001 0.500000 Fe\n0.259880 0.259881 0.259880 O\n0.261824 0.261824 0.716101 O\n0.261824 0.716101 0.261824 O\n0.716101 0.261825 0.261824 O\n0.283899 0.738177 0.738176 O\n0.738176 0.283900 0.738176 O\n0.738176 0.738177 0.283899 O\n0.740120 0.740121 0.740120 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.226973450524729,
"density_atomic": 0.10166291898710082,
"volume": 137.70999435670686,
"volume_molar": 5.92363550053496,
"formula_full": "Li2 V3 Fe1 O8",
"formula_reduced": "Li2V3FeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1177968642857143,
"spacegroup": 166
},
{
"id": "jvasp-45855",
"created_at": "2022-09-04T14:38:05.409011Z",
"updated_at": "2022-09-04T14:38:05.409031Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n5.563998 -0.010469 -0.010653\n2.725939 5.170304 0.335891\n2.732733 2.066140 4.922343\nLi Co Cu O\n2 2 2 8\ndirect\n0.500001 0.499999 0.000000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264806 0.209242 0.713170 O\n0.748463 0.775213 0.722250 O\n0.274714 0.753757 0.703697 O\n0.188906 0.788131 0.284423 O\n0.811095 0.211868 0.715577 O\n0.725286 0.246242 0.296303 O\n0.251537 0.224786 0.277749 O\n0.735195 0.790757 0.286830 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.655972767013837,
"density_atomic": 0.10147590800092392,
"volume": 137.96378151031212,
"volume_molar": 5.934552228835607,
"formula_full": "Li2 Co2 Cu2 O8",
"formula_reduced": "LiCoCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9887807642857147,
"spacegroup": 2
},
{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 4.615309406742133,
"density_atomic": 0.032222959847103196,
"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.3384889214285713,
"spacegroup": 14
},
{
"id": "jvasp-47126",
"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.822040459981001,
"density_atomic": 0.10668642972173532,
"volume": 131.2256866830718,
"volume_molar": 5.644711118093685,
"formula_full": "Li2 Cr2 Si2 O8",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6198114285714293,
"spacegroup": 74
},
{
"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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"S"
],
"chemical_system": "Fe-S",
"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-35202",
"created_at": "2022-09-04T14:38:06.547810Z",
"updated_at": "2022-09-04T14:38:06.547832Z",
"structure_string": "Si2 Ge4 N8\n1.0\n4.074192 4.074192 -0.000000\n4.074192 0.000000 -4.074192\n0.000000 4.074192 -4.074192\nSi Ge N\n2 4 8\ndirect\n0.625000 0.125000 0.125000 Si\n0.375000 0.875000 0.875000 Si\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.753316 0.740050 0.253317 N\n0.753316 0.253317 0.740050 N\n0.753316 0.253317 0.253317 N\n0.240050 0.253317 0.253317 N\n0.246683 0.259949 0.746683 N\n0.246683 0.746683 0.259949 N\n0.246683 0.746683 0.746683 N\n0.759949 0.746683 0.746683 N\n",
"nsites": 14,
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"elements": [
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"Ge",
"N"
],
"chemical_system": "Ge-N-Si",
"density": 5.632529283896797,
"density_atomic": 0.10350791607180951,
"volume": 135.25535564146978,
"volume_molar": 5.818048501548508,
"formula_full": "Si2 Ge4 N8",
"formula_reduced": "Si(GeN2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 4.0915905,
"spacegroup": 227
},
{
"id": "jvasp-35176",
"created_at": "2022-09-04T14:38:06.184609Z",
"updated_at": "2022-09-04T14:38:06.184625Z",
"structure_string": "Mg4 Si2 O8\n1.0\n2.789760 -0.000000 -0.000000\n-1.394880 4.725107 0.000000\n0.000000 0.000000 9.434973\nMg Si O\n4 2 8\ndirect\n0.138539 0.277078 0.853658 Mg\n0.861461 0.722923 0.353658 Mg\n0.609285 0.218569 0.185059 Mg\n0.390715 0.781431 0.685059 Mg\n0.126993 0.253986 0.499298 Si\n0.873007 0.746015 0.999298 Si\n0.494197 0.988395 0.937628 O\n0.505803 0.011605 0.437628 O\n0.251724 0.503447 0.045871 O\n0.748276 0.496554 0.545870 O\n0.794212 0.588424 0.826396 O\n0.205788 0.411576 0.326396 O\n0.044672 0.089343 0.662889 O\n0.955328 0.910658 0.162890 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.756926855645451,
"density_atomic": 0.11256642756665262,
"volume": 124.37100743656758,
"volume_molar": 5.349855094614405,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.396152957142857,
"spacegroup": 36
},
{
"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,
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"elements": [
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],
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"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-46786",
"created_at": "2022-09-04T14:38:10.255246Z",
"updated_at": "2022-09-04T14:38:10.255265Z",
"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 4.248455564633864,
"density_atomic": 0.07627178538415771,
"volume": 183.55411413914425,
"volume_molar": 7.895633660164521,
"formula_full": "Mn6 O4 F4",
"formula_reduced": "Mn3(OF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.560289898448276,
"spacegroup": 14
},
{
"id": "jvasp-45939",
"created_at": "2022-09-04T14:38:09.864744Z",
"updated_at": "2022-09-04T14:38:09.864771Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n-0.038155 2.936636 -4.747662\n-1.577789 2.477067 4.747662\n3.506546 3.994697 2.445989\nLi Mn Fe O\n2 1 3 8\ndirect\n0.500001 0.500001 0.500000 Li\n-0.000000 -0.000000 0.500001 Li\n1.000000 0.000002 -0.000001 Mn\n0.000000 0.500000 -0.000000 Fe\n0.500001 0.500002 -0.000000 Fe\n0.500001 0.000000 1.000000 Fe\n0.761905 0.527642 0.209628 O\n0.264239 0.521792 0.213970 O\n0.262731 0.028468 0.209629 O\n0.763776 0.020517 0.215708 O\n0.236225 0.979485 0.784292 O\n0.737270 0.971532 0.790371 O\n0.735763 0.478210 0.786031 O\n0.238097 0.472361 0.790372 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.587779814257,
"density_atomic": 0.1061603736746384,
"volume": 131.8759487688633,
"volume_molar": 5.672682331033168,
"formula_full": "Li2 Mn1 Fe3 O8",
"formula_reduced": "Li2MnFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.986536552955665,
"spacegroup": 12
}
]
}