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{
"id": "jvasp-104954",
"created_at": "2022-09-04T14:36:42.494156Z",
"updated_at": "2022-09-04T14:36:42.494181Z",
"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.111069 -0.073785 -0.980167\n-1.991559 5.555333 -2.901862\n0.053730 -0.008275 6.562568\nK Fe Se S\n2 2 1 3\ndirect\n0.237232 0.365193 0.645432 K\n0.751850 0.629828 0.345669 K\n0.250626 0.001792 0.008501 Fe\n0.755981 0.001303 0.007240 Fe\n0.407934 0.923183 0.685001 Se\n0.108872 0.302717 0.094521 S\n0.591716 0.077335 0.298196 S\n0.895789 0.698647 0.915440 S\n",
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{
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"created_at": "2022-09-04T14:38:36.253946Z",
"updated_at": "2022-09-04T14:38:36.253961Z",
"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.210468 -0.020180 -0.468415\n-2.683587 4.502681 -0.403539\n0.100037 0.126158 10.095565\nK Fe Si O\n1 4 3 12\ndirect\n0.501715 0.512238 0.008407 K\n0.990153 0.986422 0.497829 Fe\n0.657104 0.345286 0.496158 Fe\n0.380869 0.660778 0.510434 Fe\n0.091119 0.766286 0.777513 Fe\n0.770188 0.105090 0.782844 Si\n0.899991 0.241732 0.228859 Si\n0.234399 0.911684 0.228468 Si\n0.727162 0.060315 0.610405 O\n0.010844 0.689205 0.586951 O\n0.652346 0.631362 0.390490 O\n0.351832 0.320748 0.588129 O\n0.548015 0.053874 0.164088 O\n0.053180 0.063367 0.166263 O\n0.471825 0.835055 0.828396 O\n0.813697 0.422205 0.840632 O\n0.947277 0.281876 0.391862 O\n0.056970 0.085951 0.841555 O\n0.046264 0.559596 0.168991 O\n0.295055 0.966936 0.391715 O\n",
"nsites": 20,
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"elements": [
"K",
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"O"
],
"chemical_system": "Fe-K-O-Si",
"density": 3.7755197787011814,
"density_atomic": 0.0844089352665796,
"volume": 236.9417400756942,
"volume_molar": 7.134482553275818,
"formula_full": "K1 Fe4 Si3 O12",
"formula_reduced": "KFe4(SiO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 1
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{
"id": "jvasp-110680",
"created_at": "2022-09-04T14:38:36.613043Z",
"updated_at": "2022-09-04T14:38:36.613063Z",
"structure_string": "K2 Ga1 Ag1 Br6\n1.0\n6.546312 -0.000000 3.779515\n2.182104 6.171922 3.779515\n-0.000000 -0.000000 7.559030\nK Ga Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500001 Ag\n0.759239 0.240761 0.240762 Br\n0.240761 0.240761 0.759239 Br\n0.240761 0.759239 0.759240 Br\n0.240761 0.759239 0.240762 Br\n0.759239 0.240761 0.759240 Br\n0.759238 0.759239 0.240762 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ga-K",
"density": 3.9974069967962875,
"density_atomic": 0.03274287439080168,
"volume": 305.4099612833398,
"volume_molar": 18.392217763544227,
"formula_full": "K2 Ga1 Ag1 Br6",
"formula_reduced": "K2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109856",
"created_at": "2022-09-04T14:37:51.214904Z",
"updated_at": "2022-09-04T14:37:51.214923Z",
"structure_string": "K2 Ga1 Ag1 Cl6\n1.0\n6.174859 -0.000000 3.565057\n2.058286 5.821713 3.565057\n-0.000000 -0.000000 7.130113\nK Ga Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.762973 0.237027 0.237027 Cl\n0.237027 0.237027 0.762973 Cl\n0.237028 0.762973 0.762973 Cl\n0.237028 0.762973 0.237027 Cl\n0.762973 0.237027 0.762973 Cl\n0.762974 0.762973 0.237027 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl"
],
"chemical_system": "Ag-Cl-Ga-K",
"density": 3.035217514672518,
"density_atomic": 0.03901447349614867,
"volume": 256.31513394605093,
"volume_molar": 15.43565815541373,
"formula_full": "K2 Ga1 Ag1 Cl6",
"formula_reduced": "K2GaAgCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-111213",
"created_at": "2022-09-04T14:38:48.910425Z",
"updated_at": "2022-09-04T14:38:48.910458Z",
"structure_string": "K2 Ga1 Ag1 I6\n1.0\n7.078445 -0.000000 4.086742\n2.359482 6.673622 4.086742\n-0.000000 -0.000000 8.173485\nK Ga Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Ag\n0.754203 0.245798 0.245797 I\n0.245798 0.245798 0.754201 I\n0.245798 0.754202 0.754201 I\n0.245798 0.754202 0.245798 I\n0.754203 0.245798 0.754201 I\n0.754202 0.754202 0.245797 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "Ag-Ga-I-K",
"density": 4.374767276496669,
"density_atomic": 0.025899612355560927,
"volume": 386.1061649385224,
"volume_molar": 23.251856735635588,
"formula_full": "K2 Ga1 Ag1 I6",
"formula_reduced": "K2GaAgI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-24924",
"created_at": "2022-09-04T14:38:27.796591Z",
"updated_at": "2022-09-04T14:38:27.796610Z",
"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
"nsites": 22,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Ga-K-O",
"density": 3.9594418855109152,
"density_atomic": 0.07076222625193279,
"volume": 310.90033716115727,
"volume_molar": 8.510389057799763,
"formula_full": "K2 Ga2 As4 O14",
"formula_reduced": "KGaAs2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "jvasp-99698",
"created_at": "2022-09-04T14:36:09.831163Z",
"updated_at": "2022-09-04T14:36:09.831184Z",
"structure_string": "K2 Ga1 Au1 Br6\n1.0\n6.544253 -0.000000 3.778326\n2.181418 6.169981 3.778326\n-0.000000 0.000000 7.556653\nK Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.756370 0.243630 0.243631 Br\n0.243630 0.243630 0.756370 Br\n0.243630 0.756370 0.756370 Br\n0.243630 0.756370 0.243631 Br\n0.756370 0.243630 0.756370 Br\n0.756370 0.756370 0.243631 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Br-Ga-K",
"density": 4.486073322162674,
"density_atomic": 0.032773785925574964,
"volume": 305.12190513200727,
"volume_molar": 18.37487061664314,
"formula_full": "K2 Ga1 Au1 Br6",
"formula_reduced": "K2GaAuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109859",
"created_at": "2022-09-04T14:38:18.208318Z",
"updated_at": "2022-09-04T14:38:18.208338Z",
"structure_string": "K2 Ga1 Au1 F6\n1.0\n5.306576 -0.000000 3.063753\n1.768859 5.003088 3.063753\n-0.000000 -0.000000 6.127506\nK Ga Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Au\n0.220914 0.220914 0.779086 F\n0.220915 0.779086 0.779085 F\n0.779086 0.779086 0.220913 F\n0.220915 0.779086 0.220914 F\n0.779086 0.220914 0.779085 F\n0.779086 0.220914 0.220914 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Au-F-Ga-K",
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"density_atomic": 0.0614700723792898,
"volume": 162.68079104083097,
"volume_molar": 9.796866225960311,
"formula_full": "K2 Ga1 Au1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109452",
"created_at": "2022-09-04T14:38:16.358519Z",
"updated_at": "2022-09-04T14:38:16.358541Z",
"structure_string": "K2 Ga1 Au1 I6\n1.0\n7.074707 -0.000000 4.084584\n2.358236 6.670097 4.084584\n-0.000000 -0.000000 8.169168\nK Ga Au I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Au\n0.751126 0.248875 0.248874 I\n0.248875 0.248875 0.751125 I\n0.248875 0.751126 0.751125 I\n0.248875 0.751126 0.248874 I\n0.751126 0.248875 0.751125 I\n0.751126 0.751126 0.248873 I\n",
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"density_atomic": 0.025940692441026553,
"volume": 385.4947211888793,
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"formula_full": "K2 Ga1 Au1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109449",
"created_at": "2022-09-04T14:37:56.612041Z",
"updated_at": "2022-09-04T14:37:56.612062Z",
"structure_string": "K2 Ga1 Hg1 Cl6\n1.0\n6.337638 -0.000000 3.659037\n2.112546 5.975182 3.659037\n-0.000000 -0.000000 7.318073\nK Ga Hg Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500001 0.500000 0.500000 Hg\n0.766551 0.233449 0.233449 Cl\n0.233449 0.233449 0.766551 Cl\n0.233450 0.766551 0.766551 Cl\n0.233450 0.766551 0.233449 Cl\n0.766551 0.233449 0.766551 Cl\n0.766552 0.766551 0.233449 Cl\n",
"nsites": 10,
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],
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"density": 3.362891174318516,
"density_atomic": 0.03608483264063705,
"volume": 277.12474378330546,
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"formula_full": "K2 Ga1 Hg1 Cl6",
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{
"id": "jvasp-106909",
"created_at": "2022-09-04T14:36:54.693913Z",
"updated_at": "2022-09-04T14:36:54.693933Z",
"structure_string": "K2 Ga1 Hg1 F6\n1.0\n5.396017 -0.000000 3.115392\n1.798672 5.087413 3.115392\n-0.000000 -0.000000 6.230783\nK Ga Hg F\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.782216 0.217784 0.217784 F\n0.217784 0.217784 0.782215 F\n0.217784 0.782215 0.782215 F\n0.217784 0.782215 0.217784 F\n0.782216 0.217784 0.782215 F\n0.782216 0.782215 0.217784 F\n",
"nsites": 10,
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"density": 4.4900163413258865,
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},
{
"id": "jvasp-100094",
"created_at": "2022-09-04T14:36:38.404406Z",
"updated_at": "2022-09-04T14:36:38.404417Z",
"structure_string": "K2 Ga1 Hg1 I6\n1.0\n7.190597 -0.000000 4.151493\n2.396866 6.779360 4.151493\n-0.000000 -0.000000 8.302986\nK Ga Hg I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.756842 0.243158 0.243158 I\n0.243158 0.243158 0.756842 I\n0.243159 0.756842 0.756842 I\n0.243159 0.756842 0.243157 I\n0.756842 0.243158 0.756842 I\n0.756843 0.756842 0.243157 I\n",
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"density_atomic": 0.02470654678019935,
"volume": 404.75101959673026,
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"formula_full": "K2 Ga1 Hg1 I6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}