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{
"id": "jvasp-108617",
"created_at": "2022-09-04T14:38:20.408722Z",
"updated_at": "2022-09-04T14:38:20.408753Z",
"structure_string": "Cd3 Ga1\n1.0\n3.987658 -0.153907 -3.722762\n-0.856653 3.897595 -3.722762\n0.128719 0.153907 5.453788\nCd Ga\n3 1\ndirect\n0.750001 0.250000 0.500001 Cd\n0.250001 0.750001 0.500002 Cd\n0.500001 0.500000 0.000001 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Ga",
"density": 7.613217235596229,
"density_atomic": 0.04506419941719756,
"volume": 88.76225588673181,
"volume_molar": 13.36346997812594,
"formula_full": "Cd3 Ga1",
"formula_reduced": "Cd3Ga",
"formula_anonymous": "AB3",
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"spacegroup": 139
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{
"id": "jvasp-1245",
"created_at": "2022-09-04T14:35:47.121068Z",
"updated_at": "2022-09-04T14:35:47.121107Z",
"structure_string": "Cd1 F2\n1.0\n3.333099 0.000000 1.924366\n1.111033 3.142476 1.924366\n0.000000 0.000000 3.848731\nCd F\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.750001 0.750001 F\n0.250000 0.250000 0.250000 F\n",
"nsites": 3,
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"density": 6.195576646643331,
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"volume": 40.31231517152234,
"volume_molar": 8.092214544146369,
"formula_full": "Cd1 F2",
"formula_reduced": "CdF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-114742",
"created_at": "2022-09-04T14:38:42.925373Z",
"updated_at": "2022-09-04T14:38:42.925397Z",
"structure_string": "Cd1 F2\n1.0\n3.663162 -0.190933 -0.508219\n1.294420 -3.506592 -0.359254\n0.899141 -0.843430 -3.298421\nCd F\n1 2\ndirect\n0.079340 0.077161 0.082943 Cd\n0.816378 0.812789 0.827951 F\n0.342318 0.341520 0.337921 F\n",
"nsites": 3,
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"elements": [
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"F"
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"chemical_system": "Cd-F",
"density": 6.329731349307234,
"density_atomic": 0.07603036188888766,
"volume": 39.45792082884285,
"volume_molar": 7.920705110940916,
"formula_full": "Cd1 F2",
"formula_reduced": "CdF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0190266666666666,
"spacegroup": 12
},
{
"id": "jvasp-114746",
"created_at": "2022-09-04T14:38:43.398437Z",
"updated_at": "2022-09-04T14:38:43.398473Z",
"structure_string": "Cd2 F2\n1.0\n3.285941 0.000000 0.000000\n0.000000 3.285941 -0.000000\n0.000000 0.000000 5.516873\nCd F\n2 2\ndirect\n0.000000 0.000000 0.199485 Cd\n0.500000 0.500000 0.800510 Cd\n0.000000 0.000000 0.627574 F\n0.500000 0.500000 0.372429 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "Cd-F",
"density": 7.3264405010806115,
"density_atomic": 0.06715022655626764,
"volume": 59.56793007464023,
"volume_molar": 8.968161492283018,
"formula_full": "Cd2 F2",
"formula_reduced": "CdF",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-114751",
"created_at": "2022-09-04T14:38:43.436932Z",
"updated_at": "2022-09-04T14:38:43.436963Z",
"structure_string": "Cd1 F3\n1.0\n3.704973 0.215835 0.252793\n0.432929 -4.453833 0.527126\n-1.622875 0.596565 -3.593014\nCd F\n1 3\ndirect\n0.830466 0.565697 0.139812 Cd\n0.887666 0.083379 0.232187 F\n0.178581 0.317421 0.806935 F\n0.522038 0.677821 0.533883 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"F"
],
"chemical_system": "Cd-F",
"density": 4.977660386109764,
"density_atomic": 0.07077939251876886,
"volume": 56.513624342555694,
"volume_molar": 8.50832501621582,
"formula_full": "Cd1 F3",
"formula_reduced": "CdF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0789200706249999,
"spacegroup": 1
},
{
"id": "jvasp-114744",
"created_at": "2022-09-04T14:38:42.498946Z",
"updated_at": "2022-09-04T14:38:42.498969Z",
"structure_string": "Cd2 F1\n1.0\n3.083993 0.000000 0.000000\n0.000000 2.931910 0.000000\n0.000000 0.000000 6.893811\nCd F\n2 1\ndirect\n-0.033257 0.000000 0.726185 Cd\n-0.033257 0.000000 0.273815 Cd\n0.466514 0.000000 0.000000 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"F"
],
"chemical_system": "Cd-F",
"density": 6.495248204562742,
"density_atomic": 0.048128005440684365,
"volume": 62.333769549152976,
"volume_molar": 12.512757810880032,
"formula_full": "Cd2 F1",
"formula_reduced": "Cd2F",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 47
},
{
"id": "jvasp-114747",
"created_at": "2022-09-04T14:38:41.893261Z",
"updated_at": "2022-09-04T14:38:41.893288Z",
"structure_string": "Cd1 F2\n1.0\n3.487733 0.000000 0.000000\n0.000000 3.357818 0.000000\n0.000000 0.000000 4.635259\nCd F\n1 2\ndirect\n0.466667 0.000000 0.000000 Cd\n-0.033334 0.000000 0.739308 F\n-0.033334 0.000000 0.260693 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"F"
],
"chemical_system": "Cd-F",
"density": 4.600924277234323,
"density_atomic": 0.05526457893979652,
"volume": 54.28431841067865,
"volume_molar": 10.896926884325545,
"formula_full": "Cd1 F2",
"formula_reduced": "CdF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2699899999999999,
"spacegroup": 47
},
{
"id": "jvasp-114749",
"created_at": "2022-09-04T14:38:41.105162Z",
"updated_at": "2022-09-04T14:38:41.105179Z",
"structure_string": "Cd2 F1\n1.0\n3.053731 0.000000 0.173021\n0.000000 2.992262 0.000000\n-0.378252 0.000000 6.769420\nCd F\n2 1\ndirect\n-0.032500 0.000000 -0.145062 Cd\n-0.034112 0.000000 0.411699 Cd\n0.466613 0.000000 0.133362 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"F"
],
"chemical_system": "Cd-F",
"density": 6.5247597380773055,
"density_atomic": 0.04834667779943335,
"volume": 62.051833477483775,
"volume_molar": 12.45616252058292,
"formula_full": "Cd2 F1",
"formula_reduced": "Cd2F",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0030266666666666,
"spacegroup": 47
},
{
"id": "jvasp-110738",
"created_at": "2022-09-04T14:38:43.131300Z",
"updated_at": "2022-09-04T14:38:43.131326Z",
"structure_string": "Cd1 Cl2\n1.0\n4.058771 -0.000000 0.000000\n0.000000 4.058771 0.000000\n0.000000 0.000000 5.179633\nCd Cl\n1 2\ndirect\n0.500000 0.500000 0.500000 Cd\n-0.000000 0.500000 0.215870 Cl\n0.500000 0.000000 0.784130 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl",
"density": 3.5674981152269405,
"density_atomic": 0.035158729116812525,
"volume": 85.32731629839921,
"volume_molar": 17.128436980733404,
"formula_full": "Cd1 Cl2",
"formula_reduced": "CdCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0254633333333333,
"spacegroup": 115
},
{
"id": "jvasp-30067",
"created_at": "2022-09-04T14:38:12.182415Z",
"updated_at": "2022-09-04T14:38:12.182444Z",
"structure_string": "Cd1 Cl2\n1.0\n3.646641 2.210773 10.983263\n-1.093353 0.959878 3.588606\n-3.971855 -3.629548 -4.437616\nCd Cl\n1 2\ndirect\n0.012570 0.991851 0.015096 Cd\n0.679443 0.242906 0.932403 Cl\n0.345699 0.740795 0.097774 Cl\n",
"nsites": 3,
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"elements": [
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl",
"density": 4.048675263885083,
"density_atomic": 0.03990086954140408,
"volume": 75.18633138776535,
"volume_molar": 15.092755694837637,
"formula_full": "Cd1 Cl2",
"formula_reduced": "CdCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 6.66666666665483e-06,
"spacegroup": 164
},
{
"id": "jvasp-1933",
"created_at": "2022-09-04T14:36:36.030608Z",
"updated_at": "2022-09-04T14:36:36.030624Z",
"structure_string": "Cd1 Cl2\n1.0\n3.673988 -0.005572 5.035921\n1.637727 3.288779 5.035921\n-0.009016 -0.005572 6.233666\nCd Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749684 0.749686 0.749684 Cl\n0.250315 0.250316 0.250315 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
],
"chemical_system": "Cd-Cl",
"density": 4.0273432869889145,
"density_atomic": 0.039690636719130874,
"volume": 75.58457732057498,
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"formula_full": "Cd1 Cl2",
"formula_reduced": "CdCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-29886",
"created_at": "2022-09-04T14:37:31.073392Z",
"updated_at": "2022-09-04T14:37:31.073411Z",
"structure_string": "Cd1 Cl2\n1.0\n0.298710 3.561655 11.216591\n-2.162111 2.379147 3.999554\n-1.361020 -4.260149 -4.789507\nCd Cl\n1 2\ndirect\n0.837900 -0.001916 0.667031 Cd\n0.837293 0.214257 0.165986 Cl\n0.337665 0.781275 0.165731 Cl\n",
"nsites": 3,
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"elements": [
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"density": 3.579101622787113,
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"formula_full": "Cd1 Cl2",
"formula_reduced": "CdCl2",
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"spacegroup": 115
}
]
}