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{
"id": "jvasp-111001",
"created_at": "2022-09-04T14:38:36.164038Z",
"updated_at": "2022-09-04T14:38:36.164065Z",
"structure_string": "Sr2 Ni1 O3 F1\n1.0\n3.662350 0.045268 -6.109430\n-0.241865 3.654635 -6.109430\n-0.041850 -0.045268 7.122934\nSr Ni O F\n2 1 3 1\ndirect\n0.634449 0.634449 -0.000001 Sr\n0.361376 0.361376 -0.000001 Sr\n0.977288 0.977288 -0.000002 Ni\n0.502804 0.002804 0.500000 O\n0.002803 0.502803 0.499998 O\n0.827808 0.827809 -0.000001 O\n0.175967 0.175967 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:36:22.384017Z",
"updated_at": "2022-09-04T14:36:22.384044Z",
"structure_string": "Sr4 Ni2 Se4 Cl4 O12\n1.0\n5.377904 0.000000 -0.267356\n0.000000 6.447730 0.000000\n-0.076511 0.000000 12.153205\nSr Ni Se Cl O\n4 2 4 4 12\ndirect\n0.485394 0.802718 0.265248 Sr\n0.514605 0.197282 0.734752 Sr\n0.014605 0.302718 0.234752 Sr\n0.985394 0.697282 0.765248 Sr\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.507818 0.261247 0.429821 Se\n0.007818 0.238753 0.929821 Se\n0.992181 0.761247 0.070179 Se\n0.492182 0.738753 0.570179 Se\n0.952544 0.676932 0.397511 Cl\n0.047456 0.323068 0.602489 Cl\n0.452544 0.823068 0.897512 Cl\n0.547455 0.176932 0.102488 Cl\n0.243186 0.874882 0.621829 O\n0.256814 0.374882 0.878171 O\n0.279110 0.073686 0.395657 O\n0.937950 0.068006 0.825926 O\n0.743186 0.625118 0.121829 O\n0.779110 0.426314 0.895657 O\n0.562049 0.568006 0.674074 O\n0.437950 0.431994 0.325926 O\n0.062050 0.931994 0.174074 O\n0.220890 0.573686 0.104343 O\n0.756813 0.125118 0.378171 O\n0.720890 0.926314 0.604343 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cl-Ni-O-Se-Sr",
"density": 4.404801784102171,
"density_atomic": 0.06171611513438992,
"volume": 421.283808019732,
"volume_molar": 9.75780919924478,
"formula_full": "Sr4 Ni2 Se4 Cl4 O12",
"formula_reduced": "Sr2NiSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
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{
"id": "jvasp-86563",
"created_at": "2022-09-04T14:36:04.124714Z",
"updated_at": "2022-09-04T14:36:04.124749Z",
"structure_string": "Sr2 Ni1 Te1 O6\n1.0\n4.956259 -0.029385 2.344290\n1.155495 4.765341 3.789200\n-0.011806 -0.026826 6.196988\nSr Ni Te O\n2 1 1 6\ndirect\n0.182358 0.304315 0.304323 Sr\n0.817644 0.695690 0.695671 Sr\n0.499997 -0.000007 0.000007 Ni\n-0.000001 0.000004 -0.000001 Te\n0.267794 0.746324 0.232340 O\n0.732197 0.253668 0.767667 O\n0.166612 0.799121 0.799129 O\n0.732202 0.767659 0.253672 O\n0.267792 0.232343 0.746332 O\n0.833399 0.200883 0.200863 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ni-O-Sr-Te",
"density": 5.163533869533427,
"density_atomic": 0.06796393981791726,
"volume": 147.1368497292988,
"volume_molar": 8.860788200528054,
"formula_full": "Sr2 Ni1 Te1 O6",
"formula_reduced": "Sr2NiTeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.6421243786666668,
"spacegroup": 12
},
{
"id": "jvasp-100062",
"created_at": "2022-09-04T14:36:34.524239Z",
"updated_at": "2022-09-04T14:36:34.524259Z",
"structure_string": "Sr2 Ni1 Te1 O6\n1.0\n4.913878 -0.030638 -3.827723\n-1.172060 4.752158 -3.852516\n0.014352 0.030638 6.228760\nSr Ni Te O\n2 1 1 6\ndirect\n0.303837 0.303837 0.000000 Sr\n0.696163 0.696163 0.000000 Sr\n0.000000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Te\n0.755812 0.757639 0.513451 O\n0.244188 0.242361 0.486549 O\n0.797959 0.297959 0.500000 O\n0.755812 0.242361 -0.001827 O\n0.244188 0.757639 0.001827 O\n0.202041 0.702041 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ni-O-Sr-Te",
"density": 5.196352377591933,
"density_atomic": 0.06839590659938116,
"volume": 146.20758020759212,
"volume_molar": 8.804826281891097,
"formula_full": "Sr2 Ni1 Te1 O6",
"formula_reduced": "Sr2NiTeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.642202378666667,
"spacegroup": 71
},
{
"id": "jvasp-85964",
"created_at": "2022-09-04T14:36:10.215652Z",
"updated_at": "2022-09-04T14:36:10.215678Z",
"structure_string": "Sr2 Ni1 Te1 O6\n1.0\n4.958338 -0.031472 2.341052\n1.152916 4.764488 3.786085\n-0.014354 -0.027657 6.193733\nSr Ni Te O\n2 1 1 6\ndirect\n0.182410 0.304328 0.304330 Sr\n0.817592 0.695667 0.695675 Sr\n0.499999 0.000006 -0.000008 Ni\n-0.000002 -0.000002 0.000002 Te\n0.267457 0.746642 0.232685 O\n0.732550 0.253358 0.767311 O\n0.166857 0.799101 0.799103 O\n0.732549 0.767316 0.253356 O\n0.267452 0.232690 0.746641 O\n0.833145 0.200895 0.200901 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ni-O-Sr-Te",
"density": 5.1630202083381285,
"density_atomic": 0.06795717885934777,
"volume": 147.15148815546308,
"volume_molar": 8.861669747156716,
"formula_full": "Sr2 Ni1 Te1 O6",
"formula_reduced": "Sr2NiTeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
},
{
"id": "jvasp-90006",
"created_at": "2022-09-04T14:36:17.692462Z",
"updated_at": "2022-09-04T14:36:17.692487Z",
"structure_string": "Sr2 N1 O6\n1.0\n0.000000 0.000000 -3.627000\n-3.227566 -5.590308 0.000000\n-3.227438 5.590235 0.000000\nSr N O\n2 1 6\ndirect\n0.000000 0.333322 0.666666 Sr\n0.000000 0.666657 0.333334 Sr\n0.000000 -0.000012 -0.000000 N\n0.000000 0.803913 0.000000 O\n0.000000 0.196066 0.196079 O\n0.000000 -0.000013 0.803921 O\n0.500000 0.466355 0.000000 O\n0.500000 0.533627 0.533637 O\n0.500000 0.999990 0.466363 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.618989085558643,
"density_atomic": 0.06876469762354445,
"volume": 130.88111067209107,
"volume_molar": 8.757605236583007,
"formula_full": "Sr2 N1 O6",
"formula_reduced": "Sr2NO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 189
},
{
"id": "jvasp-118316",
"created_at": "2022-09-04T14:38:32.603587Z",
"updated_at": "2022-09-04T14:38:32.603625Z",
"structure_string": "Sr2 O2 F1\n1.0\n-1.931975 1.931975 6.307460\n1.931975 -1.931975 6.307460\n1.931975 1.931975 -6.307460\nSr O F\n2 2 1\ndirect\n0.859407 0.859407 0.000000 Sr\n0.140592 0.140592 0.000000 Sr\n0.250000 0.750001 0.500001 O\n0.750001 0.250000 0.500001 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.05309486286048062,
"volume": 94.17106911338465,
"volume_molar": 11.342228674409814,
"formula_full": "Sr2 O2 F1",
"formula_reduced": "Sr2O2F",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.3751659619999998,
"spacegroup": 139
},
{
"id": "jvasp-82049",
"created_at": "2022-09-04T14:37:18.656412Z",
"updated_at": "2022-09-04T14:37:18.656436Z",
"structure_string": "Sr2 P1 Au1\n1.0\n-12.258548 4.327717 -0.010322\n-8.684670 1.440169 2.649416\n-7.151306 5.777160 -0.006442\nSr P Au\n2 1 1\ndirect\n0.750076 -0.000026 -0.000026 Sr\n0.249923 0.000027 0.000027 Sr\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.320930538026474,
"density_atomic": 0.03776526831348089,
"volume": 105.91742568322066,
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"formula_full": "Sr2 P1 Au1",
"formula_reduced": "Sr2PAu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-77392",
"created_at": "2022-09-04T14:38:11.193633Z",
"updated_at": "2022-09-04T14:38:11.193656Z",
"structure_string": "Sr2 P1 Au1\n1.0\n-3.945041 -5.199622 -10.772450\n-3.651644 -2.296303 -1.341298\n-2.346883 1.392894 -3.599700\nSr P Au\n2 1 1\ndirect\n0.782737 -0.043710 -0.043709 Sr\n0.217263 0.043710 0.043709 Sr\n-0.000000 -0.000000 -0.000000 P\n0.500000 -0.000000 0.000000 Au\n",
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"density_atomic": 0.03203919582441587,
"volume": 124.84707861961223,
"volume_molar": 18.796167023052284,
"formula_full": "Sr2 P1 Au1",
"formula_reduced": "Sr2PAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3082564224999999,
"spacegroup": 166
},
{
"id": "jvasp-13124",
"created_at": "2022-09-04T14:37:06.980810Z",
"updated_at": "2022-09-04T14:37:06.980840Z",
"structure_string": "Sr8 Pb4\n1.0\n5.429354 -0.000000 0.000000\n-0.000000 8.346869 0.000000\n0.000000 0.000000 10.130241\nSr Pb\n8 4\ndirect\n0.250000 0.480081 0.184039 Sr\n0.749999 0.519919 0.815961 Sr\n0.250000 0.980081 0.315961 Sr\n0.749999 0.019919 0.684039 Sr\n0.749999 0.158990 0.074708 Sr\n0.250000 0.841010 0.925291 Sr\n0.749999 0.658990 0.425292 Sr\n0.250000 0.341010 0.574708 Sr\n0.250000 0.751287 0.604457 Pb\n0.749999 0.248713 0.395543 Pb\n0.250000 0.251287 0.895543 Pb\n0.749999 0.748713 0.104457 Pb\n",
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"elements": [
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],
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"density": 5.533257282905205,
"density_atomic": 0.02613904473679454,
"volume": 459.08334144699023,
"volume_molar": 23.038870856374313,
"formula_full": "Sr8 Pb4",
"formula_reduced": "Sr2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-53233",
"created_at": "2022-09-04T14:36:58.433224Z",
"updated_at": "2022-09-04T14:36:58.433253Z",
"structure_string": "Sr4 Pb6\n1.0\n8.399256 0.000000 0.000000\n0.000000 8.399256 0.000000\n0.000000 0.000000 4.933272\nSr Pb\n4 6\ndirect\n0.672397 0.172397 0.000000 Sr\n0.172397 0.327603 0.000000 Sr\n0.827603 0.672397 0.000000 Sr\n0.327603 0.827603 0.000000 Sr\n0.129558 0.629558 0.500000 Pb\n0.870442 0.370442 0.500000 Pb\n0.629558 0.870442 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.370442 0.129558 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 10,
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"elements": [
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"density": 7.603849668329518,
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"volume": 348.0300130973612,
"volume_molar": 20.958857275769525,
"formula_full": "Sr4 Pb6",
"formula_reduced": "Sr2Pb3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.145880164,
"spacegroup": 127
},
{
"id": "jvasp-12348",
"created_at": "2022-09-04T14:38:14.382718Z",
"updated_at": "2022-09-04T14:38:14.382742Z",
"structure_string": "Sr4 Pb2 O8\n1.0\n3.549334 0.000000 0.000000\n0.000000 6.214802 0.000000\n0.000000 0.000000 10.161647\nSr Pb O\n4 2 8\ndirect\n0.499999 0.424387 0.818959 Sr\n0.499999 0.575613 0.181041 Sr\n0.499999 0.924387 0.681041 Sr\n0.499999 0.075613 0.318959 Sr\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.133683 0.804805 O\n0.000000 0.866317 0.195195 O\n0.000000 0.633682 0.695196 O\n0.000000 0.366317 0.304805 O\n0.499999 0.272774 0.551461 O\n0.499999 0.727226 0.448540 O\n0.499999 0.227226 0.051461 O\n0.499999 0.772774 0.948540 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.614569555173185,
"density_atomic": 0.06245824334527483,
"volume": 224.14975590342382,
"volume_molar": 9.641867009786138,
"formula_full": "Sr4 Pb2 O8",
"formula_reduced": "Sr2PbO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
}
]
}