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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4633",
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"results": [
{
"id": "jvasp-29728",
"created_at": "2022-09-04T14:38:01.575532Z",
"updated_at": "2022-09-04T14:38:01.575559Z",
"structure_string": "Yb2 Br2 O2\n1.0\n3.704728 0.000542 -0.000001\n0.000542 3.704733 0.000002\n-0.000004 0.000006 8.294558\nYb Br O\n2 2 2\ndirect\n0.500001 0.000001 0.842252 Yb\n0.000001 0.500000 0.157749 Yb\n0.500001 0.000000 0.345045 Br\n0.000000 0.500000 0.654952 Br\n0.999999 -0.000001 0.000002 O\n0.500000 0.499999 0.000001 O\n",
"nsites": 6,
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"elements": [
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"Br",
"O"
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"chemical_system": "Br-O-Yb",
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"volume": 113.84303900477894,
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"formula_full": "Yb2 Br2 O2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
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{
"id": "jvasp-40267",
"created_at": "2022-09-04T14:37:49.030485Z",
"updated_at": "2022-09-04T14:37:49.030504Z",
"structure_string": "Sm1 Cd1 Hg2\n1.0\n-0.000000 3.627838 3.627838\n3.627838 -0.000000 3.627838\n3.627838 3.627838 -0.000000\nSm Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Sm",
"density": 11.545466209327985,
"density_atomic": 0.04188768308289273,
"volume": 95.49346503802289,
"volume_molar": 14.376877202977814,
"formula_full": "Sm1 Cd1 Hg2",
"formula_reduced": "SmCdHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-40305",
"created_at": "2022-09-04T14:37:49.403442Z",
"updated_at": "2022-09-04T14:37:49.403455Z",
"structure_string": "Ca1 In1 Hg2\n1.0\n-0.000330 3.681941 3.681941\n3.681941 -0.000330 3.681941\n3.681941 3.681941 -0.000330\nCa In Hg\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ca\n0.750002 0.750002 0.750002 In\n-0.000011 -0.000011 -0.000011 Hg\n0.500010 0.500010 0.500010 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"In",
"Hg"
],
"chemical_system": "Ca-Hg-In",
"density": 9.248352950774155,
"density_atomic": 0.04006278514949055,
"volume": 99.84328311360213,
"volume_molar": 15.031757621266078,
"formula_full": "Ca1 In1 Hg2",
"formula_reduced": "CaInHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38514",
"created_at": "2022-09-04T14:37:49.230176Z",
"updated_at": "2022-09-04T14:37:49.230198Z",
"structure_string": "K6 Sr2\n1.0\n4.531002 -7.847926 0.000000\n4.531002 7.847926 -0.000000\n-0.000000 0.000000 7.415530\nK Sr\n6 2\ndirect\n0.663745 0.831873 0.750000 K\n0.168127 0.336255 0.750000 K\n0.168127 0.831873 0.750000 K\n0.336255 0.168127 0.250000 K\n0.831873 0.663745 0.250000 K\n0.831873 0.168127 0.250000 K\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Sr"
],
"chemical_system": "K-Sr",
"density": 1.2904205972892364,
"density_atomic": 0.015169408333243857,
"volume": 527.3771939059711,
"volume_molar": 39.69924619144466,
"formula_full": "K6 Sr2",
"formula_reduced": "K3Sr",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-32273",
"created_at": "2022-09-04T14:38:01.641195Z",
"updated_at": "2022-09-04T14:38:01.641210Z",
"structure_string": "Bi2 Cl2 F16\n1.0\n5.085801 -0.084131 -0.421873\n-0.316959 5.709180 -0.104930\n-0.123874 0.034153 10.508914\nBi Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.000000 Bi\n0.000000 -0.000000 0.500000 Bi\n0.570834 0.603236 0.248426 Cl\n0.429166 0.396764 0.751574 Cl\n0.188225 0.325905 0.570256 F\n0.811775 0.674095 0.429743 F\n0.118130 0.218813 0.851085 F\n0.881870 0.781187 0.148915 F\n0.642191 0.951568 0.894986 F\n0.357809 0.048432 0.105014 F\n0.818687 0.170812 0.351535 F\n0.644648 0.531961 0.669013 F\n0.355353 0.468039 0.330987 F\n0.601019 0.448166 0.888579 F\n0.398981 0.551834 0.111420 F\n0.300563 0.947727 0.390457 F\n0.699437 0.052273 0.609542 F\n0.181313 0.829187 0.648464 F\n0.888281 0.288174 0.090872 F\n0.111719 0.711826 0.909128 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Bi",
"Cl",
"F"
],
"chemical_system": "Bi-Cl-F",
"density": 4.322527229214237,
"density_atomic": 0.0656647655072381,
"volume": 304.57734594050197,
"volume_molar": 9.171038247804587,
"formula_full": "Bi2 Cl2 F16",
"formula_reduced": "BiClF8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.0,
"spacegroup": 2
},
{
"id": "jvasp-36956",
"created_at": "2022-09-04T14:38:01.656536Z",
"updated_at": "2022-09-04T14:38:01.656557Z",
"structure_string": "In2 Sn2 Cl6\n1.0\n-7.024037 -0.000039 3.949242\n-4.622267 6.600626 0.000024\n-6.440260 0.408792 -3.233481\nIn Sn Cl\n2 2 6\ndirect\n0.892817 0.892816 0.321552 In\n0.107184 0.107185 0.678449 In\n0.649961 0.649960 0.050120 Sn\n0.350039 0.350040 0.949881 Sn\n0.503587 0.734354 0.744184 Cl\n0.017874 0.503588 0.744184 Cl\n0.734354 0.017875 0.744183 Cl\n0.496413 0.265646 0.255818 Cl\n0.265645 0.982125 0.255817 Cl\n0.982124 0.496413 0.255819 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"In",
"Sn",
"Cl"
],
"chemical_system": "Cl-In-Sn",
"density": 3.6373471061501363,
"density_atomic": 0.03222338052615215,
"volume": 310.33367190894535,
"volume_molar": 18.68873054803327,
"formula_full": "In2 Sn2 Cl6",
"formula_reduced": "InSnCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-106361",
"created_at": "2022-09-04T14:37:48.921397Z",
"updated_at": "2022-09-04T14:37:48.921432Z",
"structure_string": "K3 Br1 Cl2\n1.0\n4.495456 0.000000 0.000000\n-2.247728 3.893178 0.000000\n0.000000 0.000000 11.019879\nK Br Cl\n3 1 2\ndirect\n-0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.177678 K\n0.666668 0.333333 0.822322 K\n0.000000 0.000000 0.000000 Br\n0.333333 0.666667 0.661059 Cl\n0.666668 0.333333 0.338941 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-K",
"density": 2.3083359275931374,
"density_atomic": 0.031109742228810373,
"volume": 192.86562890397303,
"volume_molar": 19.357732750427502,
"formula_full": "K3 Br1 Cl2",
"formula_reduced": "K3BrCl2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-8199",
"created_at": "2022-09-04T14:38:01.781630Z",
"updated_at": "2022-09-04T14:38:01.781654Z",
"structure_string": "Yb1 Cd2 Sb2\n1.0\n2.343431 -4.058942 -0.000000\n2.343431 4.058942 -0.000000\n0.000000 0.000000 7.542904\nYb Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.631873 Cd\n0.333333 0.666667 0.368126 Cd\n0.666667 0.333333 0.230793 Sb\n0.333333 0.666667 0.769207 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Cd",
"Sb"
],
"chemical_system": "Cd-Sb-Yb",
"density": 7.422193505474962,
"density_atomic": 0.03484467451017846,
"volume": 143.49395051859224,
"volume_molar": 17.282815364628746,
"formula_full": "Yb1 Cd2 Sb2",
"formula_reduced": "Yb(CdSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-38810",
"created_at": "2022-09-04T14:37:48.890170Z",
"updated_at": "2022-09-04T14:37:48.890195Z",
"structure_string": "Ho1 Cd1 Hg2\n1.0\n-0.000000 3.576846 3.576846\n3.576846 -0.000000 3.576846\n3.576846 3.576846 -0.000000\nHo Cd Hg\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Ho\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Ho",
"density": 12.310675213526446,
"density_atomic": 0.04370481329141984,
"volume": 91.5231000605895,
"volume_molar": 13.779124783910863,
"formula_full": "Ho1 Cd1 Hg2",
"formula_reduced": "HoCdHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38087",
"created_at": "2022-09-04T14:38:01.704446Z",
"updated_at": "2022-09-04T14:38:01.704474Z",
"structure_string": "Rb2 Tl1 In1 Cl6\n1.0\n-0.000000 5.497073 5.497073\n5.497073 -0.000000 5.497073\n5.497073 5.497073 0.000000\nRb Tl In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.230254 0.769746 0.769746 Cl\n0.230254 0.769746 0.230254 Cl\n0.769746 0.230254 0.769746 Cl\n0.769746 0.769746 0.230254 Cl\n0.230254 0.230254 0.769746 Cl\n0.769746 0.230254 0.230254 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"In",
"Cl"
],
"chemical_system": "Cl-In-Rb-Tl",
"density": 3.5130980063719637,
"density_atomic": 0.030100623479125677,
"volume": 332.21903217170393,
"volume_molar": 20.006697748889692,
"formula_full": "Rb2 Tl1 In1 Cl6",
"formula_reduced": "Rb2TlInCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40531",
"created_at": "2022-09-04T14:37:48.863995Z",
"updated_at": "2022-09-04T14:37:48.864018Z",
"structure_string": "Li1 Y1 Hg2\n1.0\n0.000000 3.535929 3.535929\n3.535929 -0.000000 3.535929\n3.535929 3.535929 0.000000\nLi Y Hg\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Li\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
"nsites": 4,
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"elements": [
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"Y",
"Hg"
],
"chemical_system": "Hg-Li-Y",
"density": 9.33444163090095,
"density_atomic": 0.04523966577396421,
"volume": 88.41798301485314,
"volume_molar": 13.311638485768368,
"formula_full": "Li1 Y1 Hg2",
"formula_reduced": "LiYHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-29582",
"created_at": "2022-09-04T14:38:01.779874Z",
"updated_at": "2022-09-04T14:38:01.779913Z",
"structure_string": "Cd4 Hg4 As4 Br4\n1.0\n4.775161 0.000000 0.000000\n0.000000 11.071190 -0.000000\n0.000000 -0.000000 9.617108\nCd Hg As Br\n4 4 4 4\ndirect\n0.000000 0.924757 0.713109 Cd\n0.000000 0.575243 0.713109 Cd\n0.000000 0.075243 0.286891 Cd\n0.000000 0.424757 0.286891 Cd\n0.500000 0.250000 0.731715 Hg\n0.500000 0.750000 0.268285 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.020869 0.735428 As\n0.500000 0.979131 0.264572 As\n0.500000 0.479131 0.735428 As\n0.500000 0.520869 0.264572 As\n0.000000 0.250000 0.489586 Br\n0.000000 0.750000 0.510414 Br\n0.000000 0.750000 0.928719 Br\n0.000000 0.250000 0.071281 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.111772559333636,
"density_atomic": 0.031469740846828256,
"volume": 508.4249049865498,
"volume_molar": 19.13628964824143,
"formula_full": "Cd4 Hg4 As4 Br4",
"formula_reduced": "CdHgAsBr",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 51
}
]
}