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{
"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",
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{
"id": "jvasp-75670",
"created_at": "2022-09-04T14:36:04.316551Z",
"updated_at": "2022-09-04T14:36:04.316582Z",
"structure_string": "Cd1 Fe2 As1\n1.0\n0.000000 3.140449 3.140449\n3.140449 0.000000 3.140449\n3.140449 3.140449 -0.000000\nCd Fe As\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 As\n",
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"volume": 61.944853560743866,
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"formula_full": "Cd1 Fe2 As1",
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{
"id": "jvasp-75752",
"created_at": "2022-09-04T14:36:16.034108Z",
"updated_at": "2022-09-04T14:36:16.034132Z",
"structure_string": "Cd1 Fe1 As1\n1.0\n0.000000 3.160940 3.160940\n3.160940 0.000000 3.160940\n3.160940 3.160940 0.000000\nCd Fe As\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 As\n",
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"elements": [
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"density": 6.392841146505815,
"density_atomic": 0.04749441057138745,
"volume": 63.16532753871718,
"volume_molar": 12.679683119655309,
"formula_full": "Cd1 Fe1 As1",
"formula_reduced": "CdFeAs",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-12631",
"created_at": "2022-09-04T14:36:38.397225Z",
"updated_at": "2022-09-04T14:36:38.397246Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.180380 -0.000000 2.990894\n1.726793 4.884109 2.990894\n-0.000000 -0.000000 5.981787\nCd Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.874999 Cd\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000001 Fe\n0.500000 0.500000 0.500000 Fe\n0.728966 0.728967 0.728966 O\n0.271033 0.271034 0.686898 O\n0.271033 0.686898 0.271033 O\n0.686898 0.271034 0.271033 O\n0.728966 0.313102 0.728966 O\n0.313101 0.728967 0.728966 O\n0.271033 0.271034 0.271033 O\n0.728966 0.728967 0.313101 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"chemical_system": "Cd-Fe-O",
"density": 6.321822978955409,
"density_atomic": 0.09250178757050517,
"volume": 151.3484265299106,
"volume_molar": 6.510296631197428,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.198030678571428,
"spacegroup": 227
},
{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Fe-O",
"density": 6.330738663136677,
"density_atomic": 0.09263224309368681,
"volume": 151.13528003246793,
"volume_molar": 6.501128072553851,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.196426392857142,
"spacegroup": 227
},
{
"id": "jvasp-43694",
"created_at": "2022-09-04T14:36:37.006530Z",
"updated_at": "2022-09-04T14:36:37.006552Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.264918 0.000000 0.000000\n0.000000 5.308611 0.000000\n0.000000 0.000000 7.511193\nCd Fe O\n4 4 12\ndirect\n0.006431 0.963928 0.750000 Cd\n0.493569 0.463928 0.750000 Cd\n0.506431 0.536072 0.250000 Cd\n0.993569 0.036072 0.250000 Cd\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.796128 0.793084 0.042609 O\n0.703873 0.293084 0.457391 O\n0.703873 0.293084 0.042609 O\n0.581933 0.022082 0.750000 O\n0.418068 0.977918 0.250000 O\n0.203873 0.206916 0.542609 O\n0.296127 0.706916 0.542609 O\n0.203873 0.206916 0.957391 O\n0.796128 0.793084 0.457391 O\n0.081932 0.477918 0.250000 O\n0.296127 0.706916 0.957391 O\n0.918068 0.522082 0.750000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cd-Fe-O",
"density": 6.842143907046444,
"density_atomic": 0.0952683317194519,
"volume": 209.93334971894336,
"volume_molar": 6.321240911128916,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-109410",
"created_at": "2022-09-04T14:38:28.255868Z",
"updated_at": "2022-09-04T14:38:28.255957Z",
"structure_string": "Cd1 Fe1 P2 S6\n1.0\n6.052712 -0.005796 0.879201\n-3.230110 5.118764 0.879201\n0.032251 0.058421 6.780218\nCd Fe P S\n1 1 2 6\ndirect\n0.668779 0.331219 0.000000 Cd\n0.325410 0.674589 0.000000 Fe\n0.055408 0.054012 0.827459 P\n0.945987 0.944590 0.172541 P\n0.111677 0.419447 0.745105 S\n0.392598 0.053198 0.743267 S\n0.946800 0.607401 0.256733 S\n0.580552 0.888321 0.254895 S\n0.740788 0.768005 0.751532 S\n0.231993 0.259211 0.248469 S\n",
"nsites": 10,
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"elements": [
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"P",
"S"
],
"chemical_system": "Cd-Fe-P-S",
"density": 3.35246698015531,
"density_atomic": 0.047774106577942496,
"volume": 209.31840941253816,
"volume_molar": 12.60544925141614,
"formula_full": "Cd1 Fe1 P2 S6",
"formula_reduced": "CdFe(PS3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.223976625,
"spacegroup": 5
},
{
"id": "jvasp-107156",
"created_at": "2022-09-04T14:36:56.337589Z",
"updated_at": "2022-09-04T14:36:56.337610Z",
"structure_string": "Cd1 Ga1 Cu3 Se4\n1.0\n5.901110 0.000000 0.000000\n0.000000 5.901110 0.000000\n-0.000000 -0.000000 5.901110\nCd Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.241082 0.241082 0.241082 Se\n0.758918 0.758918 0.241082 Se\n0.241082 0.758918 0.758918 Se\n0.758918 0.241082 0.758918 Se\n",
"nsites": 9,
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"elements": [
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"Ga",
"Cu",
"Se"
],
"chemical_system": "Cd-Cu-Ga-Se",
"density": 5.564453960202115,
"density_atomic": 0.0437966990282063,
"volume": 205.49493910953763,
"volume_molar": 13.750216097614052,
"formula_full": "Cd1 Ga1 Cu3 Se4",
"formula_reduced": "CdGaCu3Se4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "jvasp-113575",
"created_at": "2022-09-04T14:38:46.080595Z",
"updated_at": "2022-09-04T14:38:46.080604Z",
"structure_string": "Cd1 Ga1 O2\n1.0\n3.133642 -0.000000 -0.000000\n-0.000000 3.133642 -0.000000\n0.000000 0.000000 5.312368\nCd Ga O\n1 1 2\ndirect\n0.500000 0.500000 0.556688 Cd\n0.000000 0.000000 0.048398 Ga\n0.000000 0.000000 0.412001 O\n0.500000 0.500000 -0.007087 O\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.07667840677891044,
"volume": 52.16592477636294,
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"formula_full": "Cd1 Ga1 O2",
"formula_reduced": "CdGaO2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-9410",
"created_at": "2022-09-04T14:37:14.879389Z",
"updated_at": "2022-09-04T14:37:14.879414Z",
"structure_string": "Cd2 Ga4 O8\n1.0\n5.335623 -0.000000 3.080523\n1.778541 5.030473 3.080523\n-0.000000 -0.000000 6.161046\nCd Ga O\n2 4 8\ndirect\n0.875000 0.874999 0.875000 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.000000 0.500000 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.732037 0.732037 0.732038 O\n0.267962 0.267962 0.696114 O\n0.267962 0.696113 0.267962 O\n0.696113 0.267962 0.267962 O\n0.732037 0.303886 0.732038 O\n0.303886 0.732037 0.732038 O\n0.267962 0.267962 0.267963 O\n0.732037 0.732037 0.303886 O\n",
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"density": 6.343338533964983,
"density_atomic": 0.0846602654738899,
"volume": 165.36683320840453,
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"formula_full": "Cd2 Ga4 O8",
"formula_reduced": "Cd(GaO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-50403",
"created_at": "2022-09-04T14:38:17.658406Z",
"updated_at": "2022-09-04T14:38:17.658424Z",
"structure_string": "Cd4 Ga8 O16\n1.0\n3.001702 0.000000 0.000000\n0.000000 9.228013 0.000000\n0.000000 0.000000 10.712534\nCd Ga O\n4 8 16\ndirect\n0.250000 0.757059 0.346745 Cd\n0.749999 0.742940 0.846745 Cd\n0.250000 0.257059 0.153255 Cd\n0.749999 0.242941 0.653255 Cd\n0.749999 0.083529 0.394771 Ga\n0.749999 0.064632 0.886812 Ga\n0.250000 0.416471 0.894771 Ga\n0.250000 0.435368 0.386812 Ga\n0.749999 0.564632 0.613187 Ga\n0.250000 0.935368 0.113188 Ga\n0.250000 0.916470 0.605228 Ga\n0.749999 0.583529 0.105228 Ga\n0.749999 0.470303 0.783221 O\n0.250000 0.115731 0.523330 O\n0.250000 0.204094 0.840679 O\n0.749999 0.295906 0.340680 O\n0.749999 0.384269 0.023330 O\n0.250000 0.418289 0.570556 O\n0.250000 0.529697 0.216779 O\n0.250000 0.918288 0.929443 O\n0.250000 0.615730 0.976670 O\n0.250000 0.704094 0.659320 O\n0.749999 0.795906 0.159320 O\n0.749999 0.884269 0.476670 O\n0.749999 0.081711 0.070557 O\n0.749999 0.970302 0.716779 O\n0.749999 0.581711 0.429443 O\n0.250000 0.029697 0.283221 O\n",
"nsites": 28,
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"volume": 296.7344609407574,
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"formula_full": "Cd4 Ga8 O16",
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"spacegroup": 62
},
{
"id": "jvasp-41762",
"created_at": "2022-09-04T14:37:30.401174Z",
"updated_at": "2022-09-04T14:37:30.401201Z",
"structure_string": "Cd1 Ga1 Rh2\n1.0\n0.000000 3.129812 3.129812\n3.129812 0.000000 3.129812\n3.129812 3.129812 0.000000\nCd Ga Rh\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Cd\n0.749999 0.749999 0.749999 Ga\n0.000000 0.000000 0.000000 Rh\n0.499999 0.499999 0.499999 Rh\n",
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"density": 10.505930092500334,
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"volume": 61.317543760547025,
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"formula_full": "Cd1 Ga1 Rh2",
"formula_reduced": "CdGaRh2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}