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{
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{
"id": "jvasp-10105",
"created_at": "2022-09-04T14:37:56.479372Z",
"updated_at": "2022-09-04T14:37:56.479392Z",
"structure_string": "K3 Na1 P2 O6 F2\n1.0\n2.873224 -4.976570 0.000000\n2.873224 4.976570 -0.000000\n0.000000 0.000000 7.369548\nK Na P O F\n3 1 2 6 2\ndirect\n0.333332 0.666666 0.168517 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333332 0.831483 K\n0.000000 0.000000 0.000000 Na\n0.666666 0.333332 0.255405 P\n0.333332 0.666666 0.744596 P\n0.370295 0.185147 0.206563 O\n0.814852 0.185147 0.206563 O\n0.185147 0.814852 0.793437 O\n0.629703 0.814852 0.793437 O\n0.185147 0.370295 0.793437 O\n0.814852 0.629703 0.206563 O\n0.666666 0.333332 0.480218 F\n0.333332 0.666666 0.519783 F\n",
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"formula_full": "K3 Na1 P2 O6 F2",
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{
"id": "jvasp-39890",
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"updated_at": "2022-09-04T14:37:42.939160Z",
"structure_string": "P1 H1 Pb2 F10\n1.0\n4.592490 -0.028236 0.018580\n0.653119 4.723911 -0.006934\n2.067019 0.269541 8.589942\nP H Pb F\n1 1 2 10\ndirect\n0.000000 0.500000 0.000000 P\n0.500000 0.499999 0.500000 H\n0.330225 0.029051 0.310250 Pb\n0.669775 0.970947 0.689750 Pb\n0.678804 0.705768 0.037951 F\n0.837192 0.237965 0.097783 F\n0.074618 0.595781 0.160306 F\n0.390784 0.523436 0.394436 F\n0.788894 0.982224 0.414015 F\n0.211106 0.017775 0.585985 F\n0.609217 0.476562 0.605564 F\n0.925382 0.404218 0.839695 F\n0.162809 0.762034 0.902218 F\n0.321196 0.294231 0.962049 F\n",
"nsites": 14,
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"density": 5.670753716247536,
"density_atomic": 0.0751299219842535,
"volume": 186.34386447165835,
"volume_molar": 8.015635582933498,
"formula_full": "P1 H1 Pb2 F10",
"formula_reduced": "PHPb2F10",
"formula_anonymous": "ABC2D10",
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"spacegroup": 2
},
{
"id": "jvasp-57088",
"created_at": "2022-09-04T14:37:49.857757Z",
"updated_at": "2022-09-04T14:37:49.857781Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311511 -0.000868 0.001281\n-2.655009 4.722088 0.013906\n-0.002283 -0.026580 8.632893\nGa Pb O\n4 2 8\ndirect\n0.293221 0.656105 0.058647 Ga\n0.293737 0.657113 0.454222 Ga\n0.639878 0.349414 0.954269 Ga\n0.640371 0.350418 0.558610 Ga\n0.981257 0.955115 0.256183 Pb\n0.029302 0.051506 0.756178 Pb\n0.323301 0.002665 0.006309 O\n0.995557 0.364305 0.946225 O\n0.634605 0.642385 0.446327 O\n0.323965 0.003981 0.506024 O\n-0.003703 0.365903 0.567067 O\n0.129633 0.616097 0.256479 O\n0.516640 0.390015 0.756483 O\n0.633737 0.640776 0.066977 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Ga-O-Pb",
"density": 6.298996846261606,
"density_atomic": 0.06466291442911742,
"volume": 216.50740804988928,
"volume_molar": 9.31312919185136,
"formula_full": "Ga4 Pb2 O8",
"formula_reduced": "Ga2PbO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2139384957142856,
"spacegroup": 40
},
{
"id": "jvasp-29280",
"created_at": "2022-09-04T14:37:58.257160Z",
"updated_at": "2022-09-04T14:37:58.257189Z",
"structure_string": "Sc4 H10\n1.0\n3.350929 -0.000000 0.000000\n-3.350929 5.759587 0.000000\n0.000000 -0.000000 6.050146\nSc H\n4 10\ndirect\n0.337621 0.837622 0.250000 Sc\n0.324875 0.324875 0.250000 Sc\n0.662379 0.662379 0.750000 Sc\n0.675126 0.175126 0.750000 Sc\n0.006607 0.506607 0.750000 H\n0.356730 0.856730 0.911323 H\n0.356730 0.856730 0.588678 H\n0.643271 0.643271 0.088678 H\n0.643271 0.643271 0.411323 H\n0.305847 0.305847 0.908937 H\n0.305847 0.305847 0.591064 H\n0.993393 0.993393 0.250000 H\n0.694153 0.194153 0.091063 H\n0.694153 0.194153 0.408937 H\n",
"nsites": 14,
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"elements": [
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"density": 2.700589712647307,
"density_atomic": 0.1198962533042988,
"volume": 116.76761878845166,
"volume_molar": 5.0227931182434045,
"formula_full": "Sc4 H10",
"formula_reduced": "Sc2H5",
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"energy_above_hull": 2.867738642857143,
"spacegroup": 59
},
{
"id": "jvasp-52737",
"created_at": "2022-09-04T14:37:35.894727Z",
"updated_at": "2022-09-04T14:37:35.894742Z",
"structure_string": "Fe5 Sn1 O8\n1.0\n5.396013 -0.062843 3.012767\n1.739423 4.919830 3.012767\n0.000000 0.000000 6.025536\nFe Sn O\n5 1 8\ndirect\n0.014261 0.995246 0.995248 Fe\n0.235738 0.254754 0.254754 Fe\n0.624999 0.125000 0.625001 Fe\n0.624999 0.625000 0.125001 Fe\n0.624999 0.625000 0.625001 Fe\n0.125000 0.625000 0.625001 Sn\n0.377600 0.383061 0.383061 O\n0.377600 0.383061 0.856281 O\n0.377600 0.856280 0.383061 O\n0.854921 0.381693 0.381694 O\n0.395077 0.868308 0.868309 O\n0.872399 0.393721 0.866941 O\n0.872398 0.866940 0.393722 O\n0.872398 0.866940 0.866941 O\n",
"nsites": 14,
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"elements": [
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"Sn",
"O"
],
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"density": 5.437182112741638,
"density_atomic": 0.0871615025050847,
"volume": 160.6213706467863,
"volume_molar": 6.90917502213628,
"formula_full": "Fe5 Sn1 O8",
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"formula_anonymous": "AB5C8",
"energy_above_hull": 3.1625076571428568,
"spacegroup": 166
},
{
"id": "jvasp-22230",
"created_at": "2022-09-04T14:37:37.308283Z",
"updated_at": "2022-09-04T14:37:37.308308Z",
"structure_string": "Cr4 Hg2 S8\n1.0\n6.197758 0.000000 3.578278\n2.065919 5.843303 3.578278\n-0.000000 -0.000000 7.156555\nCr Hg S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Hg\n0.875000 0.875000 0.875000 Hg\n0.732500 0.732499 0.732500 S\n0.267500 0.267500 0.697499 S\n0.267501 0.697499 0.267500 S\n0.697499 0.267500 0.267500 S\n0.732500 0.302501 0.732499 S\n0.302501 0.732499 0.732500 S\n0.267500 0.267500 0.267500 S\n0.732500 0.732499 0.302501 S\n",
"nsites": 14,
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"elements": [
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"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 5.546405962646033,
"density_atomic": 0.05401706719328736,
"volume": 259.1773438921498,
"volume_molar": 11.14858890515323,
"formula_full": "Cr4 Hg2 S8",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4862470571428577,
"spacegroup": 227
},
{
"id": "jvasp-33678",
"created_at": "2022-09-04T14:37:50.810845Z",
"updated_at": "2022-09-04T14:37:50.810870Z",
"structure_string": "Mg2 C4 O8\n1.0\n5.761566 0.000000 0.034482\n0.000000 4.994395 0.000000\n-2.296900 0.000000 4.916701\nMg C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.088524 0.876659 0.544873 C\n0.411477 0.376659 0.955127 C\n0.588524 0.623342 0.044873 C\n0.911477 0.123342 0.455127 C\n0.128158 0.778251 0.772451 O\n0.179904 0.790639 0.381848 O\n0.371842 0.278251 0.727549 O\n0.320096 0.290639 0.118152 O\n0.679905 0.709362 0.881847 O\n0.628159 0.721750 0.272451 O\n0.820096 0.209362 0.618152 O\n0.871842 0.221750 0.227549 O\n",
"nsites": 14,
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"elements": [
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"C",
"O"
],
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"density": 2.629310536118949,
"density_atomic": 0.0986775284802171,
"volume": 141.87627330782533,
"volume_molar": 6.102849202599678,
"formula_full": "Mg2 C4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-59675",
"created_at": "2022-09-04T14:37:50.095058Z",
"updated_at": "2022-09-04T14:37:50.095078Z",
"structure_string": "Ce8 Sb6\n1.0\n7.684149 -0.000000 -2.716757\n-3.842074 6.654668 -2.716757\n0.000000 0.000000 8.150270\nCe Sb\n8 6\ndirect\n0.147081 0.147081 0.147081 Ce\n0.852920 0.500000 1.000000 Ce\n1.000001 0.852919 0.500000 Ce\n0.500000 -0.000000 0.852919 Ce\n1.000000 0.352919 0.500000 Ce\n0.500000 -0.000000 0.352919 Ce\n0.352920 0.500000 1.000000 Ce\n0.647081 0.647081 0.647081 Ce\n0.250000 0.625000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.125001 0.750000 0.875000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.750001 0.875000 0.125000 Sb\n",
"nsites": 14,
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],
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"density": 7.376932878960299,
"density_atomic": 0.03359184583714967,
"volume": 416.76780930320933,
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"formula_full": "Ce8 Sb6",
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"spacegroup": 220
},
{
"id": "jvasp-22085",
"created_at": "2022-09-04T14:37:42.172946Z",
"updated_at": "2022-09-04T14:37:42.172976Z",
"structure_string": "Ca6 Mn2 N6\n1.0\n5.000764 0.000000 -0.000000\n-0.000000 6.432094 -1.272898\n0.000000 -0.006212 6.556833\nCa Mn N\n6 2 6\ndirect\n0.250000 0.905901 0.670021 Ca\n0.749999 0.608032 0.391967 Ca\n0.749999 0.670022 0.905901 Ca\n0.250000 0.391968 0.608032 Ca\n0.749999 0.094099 0.329978 Ca\n0.250000 0.329978 0.094098 Ca\n0.749999 0.197100 0.802899 Mn\n0.250000 0.802899 0.197100 Mn\n0.749999 0.934440 0.681353 N\n0.250000 0.626047 0.373953 N\n0.749999 0.373953 0.626047 N\n0.250000 0.681353 0.934440 N\n0.250000 0.065560 0.318647 N\n0.749999 0.318646 0.065560 N\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.06639365916455141,
"volume": 210.86350980147236,
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"formula_full": "Ca6 Mn2 N6",
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"formula_anonymous": "AB3C3",
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},
{
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"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
"nsites": 14,
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},
{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
"nsites": 14,
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"O"
],
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"volume": 237.89651798752476,
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"formula_full": "Er2 Mo2 Cl2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-59664",
"created_at": "2022-09-04T14:37:43.150786Z",
"updated_at": "2022-09-04T14:37:43.150806Z",
"structure_string": "Sc4 Fe2 S8\n1.0\n6.404153 0.000000 3.697440\n2.134718 6.037894 3.697440\n-0.000000 0.000000 7.394879\nSc Fe S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.875000 0.874999 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.746597 0.746597 0.746598 S\n0.253403 0.253403 0.739793 S\n0.253403 0.739793 0.253403 S\n0.739793 0.253403 0.253403 S\n0.746597 0.260207 0.746598 S\n0.260207 0.746597 0.746598 S\n0.253403 0.253403 0.253403 S\n0.746597 0.746597 0.260207 S\n",
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],
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"volume": 285.9422008418841,
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"formula_full": "Sc4 Fe2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
}
]
}