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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=1582",
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"results": [
{
"id": "jvasp-117775",
"created_at": "2022-09-04T14:38:53.693334Z",
"updated_at": "2022-09-04T14:38:53.693364Z",
"structure_string": "Cd1 Sb1 Br1\n1.0\n3.348271 0.000000 0.000000\n0.000000 3.348271 0.000000\n0.000000 0.000000 8.456303\nCd Sb Br\n1 1 1\ndirect\n0.000000 -0.000000 0.639917 Cd\n0.000000 0.000000 -0.006953 Sb\n0.000000 -0.000000 0.315398 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Sb",
"Br"
],
"chemical_system": "Br-Cd-Sb",
"density": 5.501241712082692,
"density_atomic": 0.03164459312876936,
"volume": 94.802925346276,
"volume_molar": 19.03055202983486,
"formula_full": "Cd1 Sb1 Br1",
"formula_reduced": "CdSbBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cd",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Sb-Se",
"density": 5.408287678178538,
"density_atomic": 0.034619875054783415,
"volume": 462.16226877425675,
"volume_molar": 17.395038978247044,
"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.7118487825000002,
"spacegroup": 12
},
{
"id": "jvasp-117779",
"created_at": "2022-09-04T14:38:47.878966Z",
"updated_at": "2022-09-04T14:38:47.878994Z",
"structure_string": "Cd1 Se1 Br2\n1.0\n4.010707 -0.000000 0.000000\n0.000000 4.010707 0.000000\n0.000000 0.000000 7.458761\nCd Se Br\n1 1 2\ndirect\n0.500001 0.500001 0.429599 Cd\n-0.000000 -0.000000 0.018656 Se\n-0.000000 -0.000000 0.515930 Br\n0.500001 0.500001 0.045816 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Se",
"density": 4.860367094520703,
"density_atomic": 0.03333891240488859,
"volume": 119.97991870345076,
"volume_molar": 18.06339897013843,
"formula_full": "Cd1 Se1 Br2",
"formula_reduced": "CdSeBr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-117777",
"created_at": "2022-09-04T14:38:51.494060Z",
"updated_at": "2022-09-04T14:38:51.494073Z",
"structure_string": "Cd1 Se1 Br1\n1.0\n5.266949 -0.000000 -0.000000\n-2.633475 4.561312 0.000000\n0.000000 -0.000000 3.324909\nCd Se Br\n1 1 1\ndirect\n0.333334 0.666667 0.000000 Cd\n0.666667 0.333333 0.000000 Se\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Cd",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Se",
"density": 5.639365114359407,
"density_atomic": 0.03755714739003822,
"volume": 79.87827107432898,
"volume_molar": 16.034606402501517,
"formula_full": "Cd1 Se1 Br1",
"formula_reduced": "CdSeBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0361966666666666,
"spacegroup": 187
},
{
"id": "jvasp-117778",
"created_at": "2022-09-04T14:38:52.865885Z",
"updated_at": "2022-09-04T14:38:52.865912Z",
"structure_string": "Cd1 Se1 Br1\n1.0\n3.528662 0.000000 0.000000\n0.000000 3.528662 -0.000000\n0.000000 -0.000000 8.345221\nCd Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.654919 Cd\n0.000000 0.000000 -0.050626 Se\n0.000000 0.000000 0.362637 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Cd",
"Se",
"Br"
],
"chemical_system": "Br-Cd-Se",
"density": 4.3351178296054345,
"density_atomic": 0.028871097362556303,
"volume": 103.91014800465396,
"volume_molar": 20.858717922548642,
"formula_full": "Cd1 Se1 Br1",
"formula_reduced": "CdSeBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Sb",
"S",
"Br"
],
"chemical_system": "Br-Cd-S-Sb",
"density": 5.007583183393937,
"density_atomic": 0.03986775797283032,
"volume": 250.82925422630865,
"volume_molar": 15.105290756766555,
"formula_full": "Cd2 Sb2 S4 Br2",
"formula_reduced": "CdSbS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.6117079910000002,
"spacegroup": 12
},
{
"id": "jvasp-58843",
"created_at": "2022-09-04T14:38:36.674302Z",
"updated_at": "2022-09-04T14:38:36.674328Z",
"structure_string": "Tl4 Cd4 Br12\n1.0\n4.168031 -0.000000 0.000000\n0.000000 9.393703 0.000000\n0.000000 0.000000 15.454657\nTl Cd Br\n4 4 12\ndirect\n0.250000 0.933253 0.324207 Tl\n0.750000 0.066746 0.675793 Tl\n0.250000 0.433254 0.175793 Tl\n0.750000 0.566746 0.824208 Tl\n0.250000 0.667323 0.557386 Cd\n0.750000 0.332677 0.442614 Cd\n0.250000 0.167323 0.942614 Cd\n0.750000 0.832677 0.057386 Cd\n0.250000 0.291278 0.784990 Br\n0.750000 0.708722 0.215011 Br\n0.750000 0.836741 0.493370 Br\n0.250000 0.163259 0.506630 Br\n0.750000 0.336741 0.006630 Br\n0.750000 0.474174 0.605476 Br\n0.750000 0.974174 0.894524 Br\n0.250000 0.025825 0.105476 Br\n0.750000 0.208722 0.284990 Br\n0.250000 0.525825 0.394524 Br\n0.250000 0.663258 0.993370 Br\n0.250000 0.791277 0.715011 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"Br"
],
"chemical_system": "Br-Cd-Tl",
"density": 6.1087455796827514,
"density_atomic": 0.033052389308611936,
"volume": 605.0999766842549,
"volume_molar": 18.219986167326507,
"formula_full": "Tl4 Cd4 Br12",
"formula_reduced": "TlCdBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-56335",
"created_at": "2022-09-04T14:37:31.571137Z",
"updated_at": "2022-09-04T14:37:31.571148Z",
"structure_string": "Ce2 Br6\n1.0\n3.975320 -6.885455 -0.000000\n3.975320 6.885455 0.000000\n0.000000 -0.000000 4.429444\nCe Br\n2 6\ndirect\n0.666667 0.333333 0.250000 Ce\n0.333333 0.666667 0.749999 Ce\n0.913854 0.297838 0.749999 Br\n0.086147 0.702162 0.250000 Br\n0.616015 0.913853 0.250000 Br\n0.383985 0.086147 0.749999 Br\n0.297838 0.383985 0.250000 Br\n0.702162 0.616015 0.749999 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Br"
],
"chemical_system": "Br-Ce",
"density": 5.202141018941247,
"density_atomic": 0.03299180205804766,
"volume": 242.48448102120472,
"volume_molar": 18.253445960315542,
"formula_full": "Ce2 Br6",
"formula_reduced": "CeBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 176
},
{
"id": "jvasp-37914",
"created_at": "2022-09-04T14:38:05.050180Z",
"updated_at": "2022-09-04T14:38:05.050215Z",
"structure_string": "Ce3 Br1\n1.0\n4.565812 0.000000 -0.000000\n-0.000000 4.565812 -0.000000\n0.000000 0.000000 4.565812\nCe Br\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Br"
],
"chemical_system": "Br-Ce",
"density": 8.727379386171052,
"density_atomic": 0.04202482520618186,
"volume": 95.18183550735148,
"volume_molar": 14.329960280510916,
"formula_full": "Ce3 Br1",
"formula_reduced": "Ce3Br",
"formula_anonymous": "AB3",
"energy_above_hull": 1.546683666666667,
"spacegroup": 221
},
{
"id": "jvasp-56355",
"created_at": "2022-09-04T14:37:38.282858Z",
"updated_at": "2022-09-04T14:37:38.282874Z",
"structure_string": "Ce3 Ga1 Br3\n1.0\n5.975160 -0.000000 0.000000\n-0.000000 5.975160 0.000000\n-0.000000 -0.000000 5.975160\nCe Ga Br\n3 1 3\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Br"
],
"chemical_system": "Br-Ce-Ga",
"density": 5.680600171460579,
"density_atomic": 0.03281326324667255,
"volume": 213.32837113388405,
"volume_molar": 18.352763986711008,
"formula_full": "Ce3 Ga1 Br3",
"formula_reduced": "Ce3GaBr3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.7764344485714287,
"spacegroup": 221
},
{
"id": "jvasp-100888",
"created_at": "2022-09-04T14:36:40.309810Z",
"updated_at": "2022-09-04T14:36:40.309832Z",
"structure_string": "K3 Ce1 Br6\n1.0\n7.255464 -0.000000 4.188944\n2.418488 6.840517 4.188944\n-0.000000 -0.000000 8.377888\nK Ce Br\n3 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.757144 0.242856 0.242856 Br\n0.242856 0.242856 0.757144 Br\n0.242856 0.757144 0.757144 Br\n0.242856 0.757144 0.242855 Br\n0.757144 0.242856 0.757144 Br\n0.757144 0.757144 0.242855 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-K",
"density": 2.9425958428479957,
"density_atomic": 0.0240497923911386,
"volume": 415.8040051807102,
"volume_molar": 25.04030247770006,
"formula_full": "K3 Ce1 Br6",
"formula_reduced": "K3CeBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-102059",
"created_at": "2022-09-04T14:36:40.697052Z",
"updated_at": "2022-09-04T14:36:40.697070Z",
"structure_string": "K2 Li1 Ce1 Br6\n1.0\n6.751580 -0.000000 3.898027\n2.250527 6.365451 3.898027\n-0.000000 0.000000 7.796053\nK Li Ce Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.259525 0.259525 0.740475 Br\n0.259525 0.740475 0.740475 Br\n0.740476 0.740475 0.259525 Br\n0.259525 0.740475 0.259525 Br\n0.740475 0.259525 0.740475 Br\n0.740475 0.259525 0.259525 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Li",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-K-Li",
"density": 3.492449891292174,
"density_atomic": 0.02984630822645191,
"volume": 335.04981333461177,
"volume_molar": 20.17717137512757,
"formula_full": "K2 Li1 Ce1 Br6",
"formula_reduced": "K2LiCeBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}