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{
"id": "jvasp-22528",
"created_at": "2022-09-04T14:37:18.964406Z",
"updated_at": "2022-09-04T14:37:18.964426Z",
"structure_string": "Ca2 Cl4\n1.0\n4.136329 0.000000 0.000000\n0.000000 6.170827 0.000000\n0.000000 -0.000000 6.487043\nCa Cl\n2 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.760991 0.158241 Cl\n0.500000 0.239010 0.841758 Cl\n0.000000 0.739010 0.658241 Cl\n0.000000 0.260991 0.341758 Cl\n",
"nsites": 6,
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"elements": [
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"density": 2.226046559754883,
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"formula_full": "Ca2 Cl4",
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"spacegroup": 58
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{
"id": "jvasp-93832",
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"updated_at": "2022-09-04T14:35:46.567924Z",
"structure_string": "Ca2 Cl2 O2\n1.0\n-1.968600 -3.409615 0.000000\n-1.968600 3.409615 0.000000\n0.000000 0.000000 -9.191588\nCa Cl O\n2 2 2\ndirect\n0.333332 0.666668 0.812242 Ca\n0.666668 0.333332 0.312242 Ca\n0.333322 0.666678 0.506190 Cl\n0.666678 0.333322 0.006189 Cl\n0.000007 0.999993 0.264569 O\n0.999993 0.000007 0.764569 O\n",
"nsites": 6,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.4635483176868047,
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"volume": 123.39096732167064,
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"formula_full": "Ca2 Cl2 O2",
"formula_reduced": "CaClO",
"formula_anonymous": "ABC",
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"spacegroup": 186
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{
"id": "jvasp-22529",
"created_at": "2022-09-04T14:36:07.443937Z",
"updated_at": "2022-09-04T14:36:07.443962Z",
"structure_string": "Ca2 Cl2 F2\n1.0\n3.882969 0.000000 -0.000000\n-0.000000 3.882969 -0.000000\n-0.000000 -0.000000 6.813180\nCa Cl F\n2 2 2\ndirect\n0.750000 0.750000 0.803310 Ca\n0.250000 0.250000 0.196690 Ca\n0.250000 0.250000 0.643550 Cl\n0.750000 0.750000 0.356450 Cl\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cl",
"F"
],
"chemical_system": "Ca-Cl-F",
"density": 3.0561051984371423,
"density_atomic": 0.05840816211367872,
"volume": 102.7253689017352,
"volume_molar": 10.310443852486266,
"formula_full": "Ca2 Cl2 F2",
"formula_reduced": "CaClF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-52145",
"created_at": "2022-09-04T14:37:19.109218Z",
"updated_at": "2022-09-04T14:37:19.109237Z",
"structure_string": "Ca2 Ce4 S8\n1.0\n7.383066 0.036764 -0.000000\n-2.426360 6.973075 0.000000\n-2.478352 -3.504920 6.007021\nCa Ce S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ca\n0.875001 0.124999 0.750000 Ca\n0.123209 0.750000 0.873208 Ce\n0.250000 0.623209 0.373208 Ce\n0.376792 0.250000 0.626791 Ce\n0.750000 0.876792 0.126792 Ce\n0.002440 0.856828 0.502617 S\n-0.000177 0.354211 0.497383 S\n0.143173 0.145790 0.145612 S\n0.356828 0.502440 0.002617 S\n0.645790 0.643173 0.645612 S\n0.497561 0.000177 0.854388 S\n0.500178 0.997561 0.354388 S\n0.854211 0.499823 0.997383 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ce",
"S"
],
"chemical_system": "Ca-Ce-S",
"density": 4.808805825552041,
"density_atomic": 0.04519141695898763,
"volume": 309.7933400208575,
"volume_molar": 13.325850715115322,
"formula_full": "Ca2 Ce4 S8",
"formula_reduced": "Ca(CeS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5581416314285712,
"spacegroup": 122
},
{
"id": "jvasp-105729",
"created_at": "2022-09-04T14:36:18.165605Z",
"updated_at": "2022-09-04T14:36:18.165631Z",
"structure_string": "Ca2 Cd6\n1.0\n6.682755 -0.000000 -0.000000\n-3.341376 5.787436 0.000000\n0.000000 -0.000000 5.059167\nCa Cd\n2 6\ndirect\n0.333333 0.666667 0.750001 Ca\n0.666666 0.333333 0.250000 Ca\n0.160354 0.320709 0.250000 Cd\n0.679290 0.839646 0.250000 Cd\n0.160354 0.839646 0.250000 Cd\n0.839645 0.679291 0.750001 Cd\n0.320709 0.160355 0.750001 Cd\n0.839645 0.160355 0.750001 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Ca-Cd",
"density": 6.404095555475433,
"density_atomic": 0.04088549222142068,
"volume": 195.66842822082128,
"volume_molar": 14.729285212921777,
"formula_full": "Ca2 Cd6",
"formula_reduced": "CaCd3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-19714",
"created_at": "2022-09-04T14:38:29.457697Z",
"updated_at": "2022-09-04T14:38:29.457721Z",
"structure_string": "Ca2 Cd4\n1.0\n4.565579 0.000000 1.961658\n1.961801 5.560472 1.727899\n0.065009 0.136008 6.142510\nCa Cd\n2 4\ndirect\n0.478477 0.271523 0.771523 Ca\n0.521523 0.728477 0.228477 Ca\n0.834043 0.140641 0.191275 Cd\n0.165957 0.859359 0.808725 Cd\n0.165957 0.308725 0.359359 Cd\n0.834043 0.691275 0.640641 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Cd"
],
"chemical_system": "Ca-Cd",
"density": 5.68757631780144,
"density_atomic": 0.038789790691822555,
"volume": 154.6798756319375,
"volume_molar": 15.525066396580362,
"formula_full": "Ca2 Cd4",
"formula_reduced": "CaCd2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.09990375,
"spacegroup": 74
},
{
"id": "jvasp-41783",
"created_at": "2022-09-04T14:37:34.014542Z",
"updated_at": "2022-09-04T14:37:34.014563Z",
"structure_string": "Ca2 Cd1 Sn1\n1.0\n-0.000000 3.810032 3.810032\n3.810032 -0.000000 3.810032\n3.810032 3.810032 0.000000\nCa Cd Sn\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.249999 0.249999 0.249999 Cd\n0.749999 0.749999 0.749999 Sn\n",
"nsites": 4,
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"elements": [
"Ca",
"Cd",
"Sn"
],
"chemical_system": "Ca-Cd-Sn",
"density": 4.672833041990726,
"density_atomic": 0.03616130756409485,
"volume": 110.6154691146087,
"volume_molar": 16.653548131040154,
"formula_full": "Ca2 Cd1 Sn1",
"formula_reduced": "Ca2CdSn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-92685",
"created_at": "2022-09-04T14:36:33.134979Z",
"updated_at": "2022-09-04T14:36:33.135008Z",
"structure_string": "Ca2 Cd1 Pt2\n1.0\n-4.474258 -0.000000 0.000000\n-2.237129 -2.973902 4.222399\n-2.237129 2.973902 4.222399\nCa Cd Pt\n2 1 2\ndirect\n0.202105 0.297896 0.297896 Ca\n0.797896 0.702105 0.702105 Ca\n0.000000 0.000000 0.000000 Cd\n0.500000 0.276849 0.723152 Pt\n0.500000 0.723152 0.276849 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Pt"
],
"chemical_system": "Ca-Cd-Pt",
"density": 8.611588295653728,
"density_atomic": 0.04449723879766706,
"volume": 112.36652284730405,
"volume_molar": 13.53374034596442,
"formula_full": "Ca2 Cd1 Pt2",
"formula_reduced": "Ca2CdPt2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.4590743639999998,
"spacegroup": 71
},
{
"id": "jvasp-92538",
"created_at": "2022-09-04T14:36:14.306642Z",
"updated_at": "2022-09-04T14:36:14.306669Z",
"structure_string": "Ca2 Cd1 Pd2\n1.0\n-4.494604 -0.000000 -0.000000\n-2.247302 -2.974220 4.252590\n-2.247302 2.974220 4.252590\nCa Cd Pd\n2 1 2\ndirect\n0.797754 0.702245 0.702245 Ca\n0.202244 0.297755 0.297755 Ca\n0.000000 0.000000 0.000000 Cd\n0.499999 0.272765 0.727235 Pd\n0.499999 0.727235 0.272765 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Pd"
],
"chemical_system": "Ca-Cd-Pd",
"density": 5.920962462373478,
"density_atomic": 0.04397663261291928,
"volume": 113.69674536042398,
"volume_molar": 13.693956090287005,
"formula_full": "Ca2 Cd1 Pd2",
"formula_reduced": "Ca2CdPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.284879836,
"spacegroup": 71
},
{
"id": "jvasp-41362",
"created_at": "2022-09-04T14:37:42.636333Z",
"updated_at": "2022-09-04T14:37:42.636352Z",
"structure_string": "Ca2 Cd1 Pb1\n1.0\n0.000000 3.842989 3.842989\n3.842989 -0.000000 3.842989\n3.842989 3.842989 0.000000\nCa Cd Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pb"
],
"chemical_system": "Ca-Cd-Pb",
"density": 5.848151554374499,
"density_atomic": 0.03523891852846958,
"volume": 113.51086148595603,
"volume_molar": 17.08945964143225,
"formula_full": "Ca2 Cd1 Pb1",
"formula_reduced": "Ca2CdPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107379",
"created_at": "2022-09-04T14:36:59.141571Z",
"updated_at": "2022-09-04T14:36:59.141592Z",
"structure_string": "Ca2 Cd1 N2\n1.0\n3.454387 -0.000220 -0.885944\n-3.681295 3.447147 -0.000000\n0.010539 0.011255 7.215680\nCa Cd N\n2 1 2\ndirect\n0.661470 0.330735 0.161527 Ca\n0.338532 0.669265 0.838474 Ca\n-0.000001 -0.000001 0.500000 Cd\n0.308406 0.154203 0.808265 N\n0.691595 0.845796 0.191736 N\n",
"nsites": 5,
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"elements": [
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"N"
],
"chemical_system": "Ca-Cd-N",
"density": 4.259801808382138,
"density_atomic": 0.058149151304116214,
"volume": 85.98577774334711,
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"formula_full": "Ca2 Cd1 N2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.457091418,
"spacegroup": 139
},
{
"id": "jvasp-38838",
"created_at": "2022-09-04T14:37:55.375253Z",
"updated_at": "2022-09-04T14:37:55.375272Z",
"structure_string": "Ca2 Cd1 In1\n1.0\n-0.000000 3.814110 3.814122\n3.814106 0.000004 3.814118\n3.814107 3.814107 0.000003\nCa Cd In\n2 1 1\ndirect\n0.499999 0.500000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.249999 0.250000 0.249998 Cd\n0.749999 0.750000 0.750002 In\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Cd-In",
"density": 4.599620061100202,
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"volume": 110.97107896010662,
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"formula_full": "Ca2 Cd1 In1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}