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{
"id": "jvasp-45323",
"created_at": "2022-09-04T14:37:00.548953Z",
"updated_at": "2022-09-04T14:37:00.548975Z",
"structure_string": "Cd4 S4 O12\n1.0\n0.000000 4.478704 0.096236\n8.760013 0.000000 0.000000\n0.000000 -0.287028 -7.235833\nCd S O\n4 4 12\ndirect\n0.766554 0.707010 0.516081 Cd\n0.233445 0.207010 0.983918 Cd\n0.233445 0.292989 0.483918 Cd\n0.766554 0.792989 0.016081 Cd\n0.261006 0.575247 0.790248 S\n0.738992 0.075247 0.709751 S\n0.738993 0.424753 0.209751 S\n0.261006 0.924753 0.290248 S\n0.711491 0.367470 0.411993 O\n0.288508 0.867470 0.088006 O\n0.926382 0.896073 0.315404 O\n0.073617 0.396073 0.184595 O\n0.073617 0.103927 0.684595 O\n0.292517 0.400425 0.769859 O\n0.707481 0.599574 0.230140 O\n0.292518 0.099574 0.269860 O\n0.711491 0.132529 0.911993 O\n0.707481 0.900425 0.730139 O\n0.926381 0.603926 0.815404 O\n0.288508 0.632529 0.588006 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Cd4 S4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-10249",
"created_at": "2022-09-04T14:38:13.114401Z",
"updated_at": "2022-09-04T14:38:13.114435Z",
"structure_string": "Cd2 S2 O8\n1.0\n4.916477 0.017465 -0.000000\n-1.973843 4.502888 -0.000000\n0.000000 -0.000000 7.191828\nCd S O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.637546 0.362456 0.250000 S\n0.362456 0.637546 0.750000 S\n0.244308 0.303532 0.750000 O\n0.755693 0.696470 0.250000 O\n0.303532 0.244308 0.250000 O\n0.696470 0.755693 0.750000 O\n0.267220 0.732781 0.922190 O\n0.732782 0.267220 0.422190 O\n0.732782 0.267220 0.077810 O\n0.267220 0.732781 0.577810 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Cd-O-S",
"density": 4.341801514586518,
"density_atomic": 0.07525252084251538,
"volume": 159.46309659330862,
"volume_molar": 8.002576780919842,
"formula_full": "Cd2 S2 O8",
"formula_reduced": "CdSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.5447989583333332,
"spacegroup": 63
},
{
"id": "jvasp-9732",
"created_at": "2022-09-04T14:36:53.227523Z",
"updated_at": "2022-09-04T14:36:53.227555Z",
"structure_string": "Cd2 S2 O8\n1.0\n4.731144 0.000000 0.000000\n0.000000 4.770335 0.000000\n0.000000 0.000000 6.599526\nCd S O\n2 2 8\ndirect\n0.859819 0.751451 0.500000 Cd\n0.140180 0.251450 0.000000 Cd\n0.337264 0.231104 0.500000 S\n0.662735 0.731105 0.000000 S\n0.802341 0.599790 0.820651 O\n0.197658 0.099789 0.679350 O\n0.197658 0.099789 0.320651 O\n0.802341 0.599790 0.179350 O\n0.355862 0.673695 0.000000 O\n0.644137 0.173694 0.500000 O\n0.698980 0.039774 0.000000 O\n0.301019 0.539775 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Cd-O-S",
"density": 4.648387980364564,
"density_atomic": 0.0805663069123037,
"volume": 148.9456381941645,
"volume_molar": 7.474763323277424,
"formula_full": "Cd2 S2 O8",
"formula_reduced": "CdSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.543630625,
"spacegroup": 31
},
{
"id": "jvasp-75864",
"created_at": "2022-09-04T14:36:15.671309Z",
"updated_at": "2022-09-04T14:36:15.671337Z",
"structure_string": "Cd1 Tc1 As1\n1.0\n-0.000000 3.208820 3.208820\n3.208820 0.000000 3.208820\n3.208820 3.208820 -0.000000\nCd Tc As\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Tc",
"As"
],
"chemical_system": "As-Cd-Tc",
"density": 7.170252143445168,
"density_atomic": 0.045399930860449196,
"volume": 66.07939578633793,
"volume_molar": 13.264647425369263,
"formula_full": "Cd1 Tc1 As1",
"formula_reduced": "CdTcAs",
"formula_anonymous": "ABC",
"energy_above_hull": 2.127921,
"spacegroup": 216
},
{
"id": "jvasp-7803",
"created_at": "2022-09-04T14:36:30.917780Z",
"updated_at": "2022-09-04T14:36:30.917804Z",
"structure_string": "Cd3 Te3\n1.0\n2.284601 -3.957046 -0.000000\n2.284601 3.957046 0.000000\n0.000000 0.000000 10.489469\nCd Te\n3 3\ndirect\n-0.000000 0.446728 0.666667 Cd\n0.446728 -0.000000 0.333333 Cd\n0.553272 0.553272 -0.000000 Cd\n-0.000000 0.474821 0.166667 Te\n0.474821 -0.000000 0.833333 Te\n0.525179 0.525179 0.500000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Cd-Te",
"density": 6.304295153387785,
"density_atomic": 0.03163634401707176,
"volume": 189.65529002852702,
"volume_molar": 19.03551420717357,
"formula_full": "Cd3 Te3",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.3028542555555557,
"spacegroup": 152
},
{
"id": "jvasp-36179",
"created_at": "2022-09-04T14:38:31.772972Z",
"updated_at": "2022-09-04T14:38:31.772998Z",
"structure_string": "Cd2 Te2\n1.0\n-3.056817 -3.056974 -0.000000\n-3.056817 3.056974 0.000000\n0.000000 -0.000000 -6.112539\nCd Te\n2 2\ndirect\n0.250358 0.749643 0.750000 Cd\n0.749643 0.250358 0.250000 Cd\n0.750260 0.249741 0.750000 Te\n0.249741 0.750260 0.250000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Te"
],
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"density": 6.977460970117119,
"density_atomic": 0.03501443860820746,
"volume": 114.23858725132871,
"volume_molar": 17.199021316276077,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.3257492555555557,
"spacegroup": 225
},
{
"id": "jvasp-22685",
"created_at": "2022-09-04T14:36:56.749173Z",
"updated_at": "2022-09-04T14:36:56.749205Z",
"structure_string": "Cd2 Te2\n1.0\n4.485719 1.202176 0.000000\n1.202176 4.485719 0.000000\n0.000000 0.000000 7.640479\nCd Te\n2 2\ndirect\n0.833404 0.833404 -0.000697 Cd\n0.166597 0.166597 0.499303 Cd\n0.166727 0.166727 0.125697 Te\n0.833274 0.833274 0.625697 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 5.585928527149409,
"density_atomic": 0.02803142179101643,
"volume": 142.6970073020673,
"volume_molar": 21.48353660009493,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2692892555555556,
"spacegroup": 186
},
{
"id": "jvasp-79598",
"created_at": "2022-09-04T14:37:17.397203Z",
"updated_at": "2022-09-04T14:37:17.397225Z",
"structure_string": "Cd2 Te2\n1.0\n-3.056842 -3.056918 -0.000000\n-3.056842 3.056918 0.000000\n0.000000 -0.000000 -6.112424\nCd Te\n2 2\ndirect\n0.250268 0.749732 0.749999 Cd\n0.749732 0.250268 0.250000 Cd\n0.750179 0.249821 0.749999 Te\n0.249821 0.750179 0.250000 Te\n",
"nsites": 4,
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"elements": [
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"density": 6.977663001873565,
"density_atomic": 0.03501545244813623,
"volume": 114.23527957905648,
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"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.3257942555555556,
"spacegroup": 225
},
{
"id": "jvasp-14530",
"created_at": "2022-09-04T14:38:12.689163Z",
"updated_at": "2022-09-04T14:38:12.689198Z",
"structure_string": "Cd1 Te1\n1.0\n3.744418 -0.000000 2.161841\n1.248140 3.530272 2.161841\n-0.000000 -0.000000 4.323682\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.499999 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.973230269091144,
"density_atomic": 0.034993208017025636,
"volume": 57.1539482469546,
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"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.3257742555555556,
"spacegroup": 225
},
{
"id": "jvasp-23",
"created_at": "2022-09-04T14:38:05.049209Z",
"updated_at": "2022-09-04T14:38:05.049225Z",
"structure_string": "Cd1 Te1\n1.0\n4.031380 -0.000000 2.327519\n1.343793 3.800821 2.327519\n-0.000000 -0.000000 4.655036\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Te\n",
"nsites": 2,
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"elements": [
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"density": 5.587609487030891,
"density_atomic": 0.028039857218577418,
"volume": 71.32703937860738,
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"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
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"energy_above_hull": 0.2668792555555556,
"spacegroup": 216
},
{
"id": "jvasp-4795",
"created_at": "2022-09-04T14:37:06.772331Z",
"updated_at": "2022-09-04T14:37:06.772355Z",
"structure_string": "Cd1 Te1\n1.0\n3.084659 0.000000 0.000000\n0.000000 3.086625 0.000000\n0.000000 0.000000 6.400717\nCd Te\n1 1\ndirect\n0.000000 0.124951 0.500000 Cd\n0.000000 0.125049 0.000000 Te\n",
"nsites": 2,
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"elements": [
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"density": 6.539741583561764,
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"volume": 60.94241443966507,
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"formula_full": "Cd1 Te1",
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"formula_anonymous": "AB",
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"spacegroup": 123
},
{
"id": "jvasp-16779",
"created_at": "2022-09-04T14:37:48.482785Z",
"updated_at": "2022-09-04T14:37:48.482815Z",
"structure_string": "Cd1 Te1\n1.0\n3.084659 0.000000 0.000000\n0.000000 3.086625 0.000000\n0.000000 0.000000 6.400717\nCd Te\n1 1\ndirect\n0.000000 0.124951 0.500000 Cd\n0.000000 0.125049 0.000000 Te\n",
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"density": 6.539741583561764,
"density_atomic": 0.03281786615100495,
"volume": 60.94241443966507,
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"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.4761292555555556,
"spacegroup": 123
}
]
}