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{
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"results": [
{
"id": "jvasp-29281",
"created_at": "2022-09-04T14:38:04.489163Z",
"updated_at": "2022-09-04T14:38:04.489188Z",
"structure_string": "Cd2 C4 N4\n1.0\n4.390437 -0.000000 -0.000000\n-0.000000 7.154510 -0.000000\n0.000000 -0.000000 7.154510\nCd C N\n2 4 4\ndirect\n0.309137 0.250000 0.250000 Cd\n0.809137 0.750000 0.750000 Cd\n0.460205 0.045720 0.454280 C\n0.460205 0.454280 0.045720 C\n0.960205 0.954280 0.954280 C\n0.960205 0.545720 0.545720 C\n0.010226 0.067293 0.067293 N\n0.010226 0.432707 0.432707 N\n0.510226 0.567293 0.932707 N\n0.510226 0.932707 0.567293 N\n",
"nsites": 10,
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],
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"density": 2.4301570406257693,
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"volume": 224.73335728786864,
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"formula_full": "Cd2 C4 N4",
"formula_reduced": "Cd(CN)2",
"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-29288",
"created_at": "2022-09-04T14:37:54.659071Z",
"updated_at": "2022-09-04T14:37:54.659094Z",
"structure_string": "Cd2 C4 N4\n1.0\n6.422515 -0.000000 -0.000000\n0.000000 6.422515 -0.000000\n-0.000000 -0.000000 6.422515\nCd C N\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.199535 0.800465 0.800465 C\n0.800465 0.800465 0.199535 C\n0.199535 0.199535 0.199535 C\n0.800465 0.199535 0.800465 C\n0.695894 0.695894 0.304106 N\n0.304106 0.695894 0.695894 N\n0.304106 0.304106 0.304106 N\n0.695894 0.304106 0.695894 N\n",
"nsites": 10,
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"elements": [
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"density": 2.061514991239832,
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"volume": 264.92038757774145,
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"formula_full": "Cd2 C4 N4",
"formula_reduced": "Cd(CN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.43618325,
"spacegroup": 215
},
{
"id": "jvasp-34441",
"created_at": "2022-09-04T14:38:13.067044Z",
"updated_at": "2022-09-04T14:38:13.067076Z",
"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-O",
"density": 3.9925383978254176,
"density_atomic": 0.08397215866288955,
"volume": 166.72192573021377,
"volume_molar": 7.171592175182951,
"formula_full": "Cd2 C4 O8",
"formula_reduced": "Cd(CO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.052581964285714,
"spacegroup": 14
},
{
"id": "jvasp-93797",
"created_at": "2022-09-04T14:36:06.394112Z",
"updated_at": "2022-09-04T14:36:06.394137Z",
"structure_string": "Cd2 Cl2 O2\n1.0\n-1.883666 -3.262557 0.000000\n-1.883666 3.262557 0.000000\n0.000000 0.000000 -9.336320\nCd Cl O\n2 2 2\ndirect\n0.333400 0.666602 0.479043 Cd\n0.666602 0.333400 0.979043 Cd\n0.333284 0.666718 0.165043 Cl\n0.666718 0.333284 0.665043 Cl\n0.000054 -0.000054 0.418913 O\n-0.000054 0.000054 0.918913 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cd",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O",
"density": 4.742346950238027,
"density_atomic": 0.05228577133812588,
"volume": 114.75397314498262,
"volume_molar": 11.517742984139087,
"formula_full": "Cd2 Cl2 O2",
"formula_reduced": "CdClO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2086275075000001,
"spacegroup": 186
},
{
"id": "jvasp-10482",
"created_at": "2022-09-04T14:37:11.115838Z",
"updated_at": "2022-09-04T14:37:11.115868Z",
"structure_string": "Cd2 Cu2 F8\n1.0\n4.900496 0.000000 -2.248094\n-1.031309 4.790747 -2.248094\n-0.013699 -0.016961 6.435346\nCd Cu F\n2 2 8\ndirect\n0.750001 0.750001 0.500002 Cd\n0.250000 0.250000 0.500001 Cd\n0.500000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.946203 0.446203 0.255604 F\n0.690600 0.190600 0.744398 F\n0.053798 0.553798 0.744398 F\n0.190599 0.053798 0.744398 F\n0.309401 0.809401 0.255604 F\n0.446203 0.309401 0.255604 F\n0.809401 0.946203 0.255605 F\n0.553798 0.690600 0.744398 F\n",
"nsites": 12,
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"elements": [
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"Cu",
"F"
],
"chemical_system": "Cd-Cu-F",
"density": 5.552070030655091,
"density_atomic": 0.07962357433616137,
"volume": 150.70913482654535,
"volume_molar": 7.563263531193952,
"formula_full": "Cd2 Cu2 F8",
"formula_reduced": "CdCuF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-11157",
"created_at": "2022-09-04T14:37:15.133912Z",
"updated_at": "2022-09-04T14:37:15.133931Z",
"structure_string": "Cd2 Cu4 Ge2 S8\n1.0\n6.357971 0.000000 0.000000\n0.000000 6.601879 0.000000\n0.000000 0.000000 7.758645\nCd Cu Ge S\n2 4 2 8\ndirect\n0.506593 0.843009 0.500000 Cd\n0.006593 0.156991 0.000000 Cd\n0.004706 0.671897 0.749198 Cu\n0.504706 0.328103 0.249198 Cu\n0.504706 0.328103 0.750802 Cu\n0.004706 0.671897 0.250802 Cu\n0.009428 0.176475 0.500000 Ge\n0.509428 0.823525 0.000000 Ge\n0.103856 0.843038 0.500000 S\n0.603855 0.156962 0.000000 S\n0.651409 0.204062 0.500000 S\n0.151409 0.795938 0.000000 S\n0.642151 0.654826 0.768337 S\n0.642151 0.654826 0.231664 S\n0.142151 0.345174 0.268337 S\n0.142151 0.345174 0.731664 S\n",
"nsites": 16,
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"elements": [
"Cd",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cd-Cu-Ge-S",
"density": 4.491148113427191,
"density_atomic": 0.04913013966283359,
"volume": 325.66567304313656,
"volume_molar": 12.257528273536913,
"formula_full": "Cd2 Cu4 Ge2 S8",
"formula_reduced": "CdCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.762973325,
"spacegroup": 31
},
{
"id": "jvasp-49988",
"created_at": "2022-09-04T14:38:35.693860Z",
"updated_at": "2022-09-04T14:38:35.693881Z",
"structure_string": "Cd2 Cu4 O6\n1.0\n3.653466 0.000000 0.000000\n0.000000 4.035939 0.000000\n0.000000 0.000000 9.929817\nCd Cu O\n2 4 6\ndirect\n0.327313 0.000000 0.500000 Cd\n0.672688 0.500000 0.000000 Cd\n0.154037 0.000000 0.835578 Cu\n0.154037 0.000000 0.164422 Cu\n0.845964 0.500000 0.335578 Cu\n0.845964 0.500000 0.664422 Cu\n0.422947 0.000000 0.000000 O\n0.885568 0.000000 0.330547 O\n0.885568 0.000000 0.669453 O\n0.577054 0.500000 0.500000 O\n0.114433 0.500000 0.830547 O\n0.114433 0.500000 0.169453 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cd-Cu-O",
"density": 6.521204902887605,
"density_atomic": 0.08195780858701678,
"volume": 146.41679916635744,
"volume_molar": 7.34785478507046,
"formula_full": "Cd2 Cu4 O6",
"formula_reduced": "CdCu2O3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.6906585249999997,
"spacegroup": 59
},
{
"id": "jvasp-9793",
"created_at": "2022-09-04T14:37:16.089657Z",
"updated_at": "2022-09-04T14:37:16.089677Z",
"structure_string": "Cd2 Cu4 Si2 S8\n1.0\n6.298310 0.000000 0.000000\n0.000000 6.495611 0.000000\n0.000000 0.000000 7.656219\nCd Cu Si S\n2 4 2 8\ndirect\n0.126991 0.652239 0.000000 Cd\n0.626991 0.347761 0.500000 Cd\n0.130512 0.175780 0.748353 Cu\n0.630512 0.824220 0.751647 Cu\n0.130512 0.175780 0.251647 Cu\n0.630512 0.824220 0.248353 Cu\n0.122914 0.680507 0.500000 Si\n0.622914 0.319493 0.000000 Si\n0.032688 0.359357 0.500000 S\n0.464907 0.707922 0.500000 S\n0.964907 0.292078 0.000000 S\n0.495738 0.159492 0.224194 S\n0.495738 0.159492 0.775806 S\n0.995738 0.840508 0.724194 S\n0.532689 0.640643 0.000000 S\n0.995738 0.840508 0.275806 S\n",
"nsites": 16,
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"elements": [
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"Cu",
"Si",
"S"
],
"chemical_system": "Cd-Cu-S-Si",
"density": 4.197103779709508,
"density_atomic": 0.05108125912711227,
"volume": 313.22642145889705,
"volume_molar": 11.789334998603518,
"formula_full": "Cd2 Cu4 Si2 S8",
"formula_reduced": "CdCu2SiS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.08871490625,
"spacegroup": 31
},
{
"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,
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"elements": [
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],
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"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-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,
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"elements": [
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"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-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,
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"elements": [
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"density": 7.3264405010806115,
"density_atomic": 0.06715022655626764,
"volume": 59.56793007464023,
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"formula_full": "Cd2 F2",
"formula_reduced": "CdF",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-56528",
"created_at": "2022-09-04T14:37:33.975890Z",
"updated_at": "2022-09-04T14:37:33.975922Z",
"structure_string": "Cd2 Fe1 C6 N6\n1.0\n3.161556 -5.475975 0.000000\n3.161556 5.475975 -0.000000\n-0.000000 0.000000 6.377010\nCd Fe C N\n2 1 6 6\ndirect\n0.333334 0.666668 0.500144 Cd\n0.666668 0.333334 0.499856 Cd\n0.000000 0.000000 0.000000 Fe\n0.236467 -0.000078 0.175674 C\n0.763457 0.763535 0.175674 C\n0.763534 0.000078 0.824326 C\n0.000078 0.236544 0.175674 C\n0.236544 0.236467 0.824326 C\n-0.000078 0.763457 0.824326 C\n0.377960 0.999913 0.296760 N\n0.621954 0.622041 0.296760 N\n0.000088 0.378048 0.296760 N\n0.999914 0.621954 0.703240 N\n0.378048 0.377960 0.703240 N\n0.622041 0.000088 0.703240 N\n",
"nsites": 15,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-Cd-Fe-N",
"density": 3.2846860123371737,
"density_atomic": 0.06793316203464807,
"volume": 220.80526727652577,
"volume_molar": 8.864802667257734,
"formula_full": "Cd2 Fe1 C6 N6",
"formula_reduced": "Cd2Fe(CN)6",
"formula_anonymous": "AB2C6D6",
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}
]
}