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{
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{
"id": "jvasp-40282",
"created_at": "2022-09-04T14:37:48.269608Z",
"updated_at": "2022-09-04T14:37:48.269631Z",
"structure_string": "Sr1 In1 Hg2\n1.0\n-0.000000 3.789886 3.789886\n3.789886 -0.000000 3.789886\n3.789886 3.789886 0.000000\nSr In Hg\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Sr\n0.250000 0.250000 0.250000 In\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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"In",
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"density": 9.206675668569043,
"density_atomic": 0.03674104935701064,
"volume": 108.87005325112608,
"volume_molar": 16.390769630674423,
"formula_full": "Sr1 In1 Hg2",
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{
"id": "jvasp-41144",
"created_at": "2022-09-04T14:37:38.688279Z",
"updated_at": "2022-09-04T14:37:38.688306Z",
"structure_string": "Dy1 Cd1 Hg2\n1.0\n0.000000 3.584680 3.584680\n3.584680 0.000000 3.584680\n3.584680 3.584680 -0.000000\nDy Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 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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"Hg"
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"density_atomic": 0.0434189000687891,
"volume": 92.12577918055847,
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"formula_full": "Dy1 Cd1 Hg2",
"formula_reduced": "DyCdHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-40312",
"created_at": "2022-09-04T14:37:57.385555Z",
"updated_at": "2022-09-04T14:37:57.385583Z",
"structure_string": "Li1 Ca2 Hg1\n1.0\n0.000000 3.768661 3.768661\n3.768661 -0.000000 3.768661\n3.768661 3.768661 0.000000\nLi Ca Hg\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Hg\n",
"nsites": 4,
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"elements": [
"Li",
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg-Li",
"density": 4.462498869241628,
"density_atomic": 0.03736532598442187,
"volume": 107.05112011247157,
"volume_molar": 16.11692284582427,
"formula_full": "Li1 Ca2 Hg1",
"formula_reduced": "LiCa2Hg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-17268",
"created_at": "2022-09-04T14:37:48.262177Z",
"updated_at": "2022-09-04T14:37:48.262204Z",
"structure_string": "Pd2 F6\n1.0\n4.485781 0.031317 3.325267\n1.691568 4.154733 3.325267\n0.046213 0.031317 5.583681\nPd F\n2 6\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.749999 0.091418 0.408583 F\n0.091417 0.408583 0.750000 F\n0.591416 0.250001 0.908583 F\n0.908583 0.591418 0.250000 F\n0.250000 0.908583 0.591418 F\n0.408583 0.750000 0.091418 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pd",
"F"
],
"chemical_system": "F-Pd",
"density": 5.27707316120873,
"density_atomic": 0.0777878080415824,
"volume": 102.8438800553874,
"volume_molar": 7.741754024976244,
"formula_full": "Pd2 F6",
"formula_reduced": "PdF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-21858",
"created_at": "2022-09-04T14:37:36.603047Z",
"updated_at": "2022-09-04T14:37:36.603067Z",
"structure_string": "K1 Rb2 Ga1 F6\n1.0\n5.410628 0.000000 3.123827\n1.803543 5.101189 3.123827\n0.000000 0.000000 6.247655\nK Rb Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.217543 0.782457 0.782458 F\n0.217543 0.782457 0.217544 F\n0.782457 0.217543 0.782458 F\n0.217543 0.217543 0.782457 F\n0.782457 0.217543 0.217544 F\n0.782457 0.782457 0.217544 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Ga",
"F"
],
"chemical_system": "F-Ga-K-Rb",
"density": 3.7916703958720737,
"density_atomic": 0.057991436979813946,
"volume": 172.43925173781895,
"volume_molar": 10.384534465142202,
"formula_full": "K1 Rb2 Ga1 F6",
"formula_reduced": "KRb2GaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40583",
"created_at": "2022-09-04T14:37:57.397950Z",
"updated_at": "2022-09-04T14:37:57.397974Z",
"structure_string": "Li1 Cd1 Ag2\n1.0\n-0.000000 3.285829 3.285829\n3.285829 -0.000000 3.285829\n3.285829 3.285829 -0.000000\nLi Cd Ag\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Cd\n0.499999 0.499999 0.499999 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Cd-Li",
"density": 7.84230305073799,
"density_atomic": 0.05637611193994468,
"volume": 70.95203734980957,
"volume_molar": 10.682078903233265,
"formula_full": "Li1 Cd1 Ag2",
"formula_reduced": "LiCdAg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"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": [
"Sm",
"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
},
{
"id": "jvasp-40287",
"created_at": "2022-09-04T14:37:49.315865Z",
"updated_at": "2022-09-04T14:37:49.315890Z",
"structure_string": "Pr1 Mg1 Cd2\n1.0\n0.000000 3.671125 3.671125\n3.671125 -0.000000 3.671125\n3.671125 3.671125 0.000000\nPr Mg Cd\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pr\n0.250001 0.250001 0.250001 Mg\n0.000000 0.000000 0.000000 Cd\n0.499999 0.499999 0.499999 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Pr",
"density": 6.545227941250809,
"density_atomic": 0.040423366469741914,
"volume": 98.95266894691015,
"volume_molar": 14.897672524399349,
"formula_full": "Pr1 Mg1 Cd2",
"formula_reduced": "PrMgCd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-21928",
"created_at": "2022-09-04T14:37:36.621957Z",
"updated_at": "2022-09-04T14:37:36.621972Z",
"structure_string": "Rb3 Na1 Be2 F8\n1.0\n2.877637 -4.984212 -0.000000\n2.877637 4.984212 0.000000\n-0.000000 -0.000000 7.479278\nRb Na Be F\n3 1 2 8\ndirect\n0.333334 0.666668 0.826003 Rb\n0.000000 0.000000 0.500000 Rb\n0.666668 0.333334 0.173997 Rb\n0.000000 0.000000 0.000000 Na\n0.333334 0.666668 0.261726 Be\n0.666668 0.333334 0.738275 Be\n0.370004 0.185002 0.816498 F\n0.629997 0.814999 0.183502 F\n0.814999 0.629997 0.816498 F\n0.814999 0.185002 0.816498 F\n0.333334 0.666668 0.466717 F\n0.666668 0.333334 0.533283 F\n0.185002 0.370004 0.183502 F\n0.185002 0.814999 0.183502 F\n",
"nsites": 14,
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"elements": [
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"Na",
"Be",
"F"
],
"chemical_system": "Be-F-Na-Rb",
"density": 3.4782803031954725,
"density_atomic": 0.06525380618404786,
"volume": 214.5468719558382,
"volume_molar": 9.228796160969672,
"formula_full": "Rb3 Na1 Be2 F8",
"formula_reduced": "Rb3NaBe2F8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-31201",
"created_at": "2022-09-04T14:37:36.622857Z",
"updated_at": "2022-09-04T14:37:36.622880Z",
"structure_string": "Li4 Mg2 Cl8\n1.0\n7.337199 -0.035587 -0.021161\n3.637780 6.371994 -0.021161\n3.641049 2.102160 5.945807\nLi Mg Cl\n4 2 8\ndirect\n0.111039 0.111039 0.138961 Li\n0.500000 0.499999 0.000000 Li\n0.500000 0.499999 0.500000 Li\n0.888961 0.888960 0.861040 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.251617 0.251617 0.260480 Cl\n0.251617 0.251617 0.736286 Cl\n0.252624 0.724153 0.261611 Cl\n0.724154 0.252623 0.261611 Cl\n0.275846 0.747376 0.738389 Cl\n0.747377 0.275845 0.738389 Cl\n0.748383 0.748382 0.263714 Cl\n0.748383 0.748382 0.739521 Cl\n",
"nsites": 14,
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"elements": [
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"Mg",
"Cl"
],
"chemical_system": "Cl-Li-Mg",
"density": 2.1394762483885574,
"density_atomic": 0.05010560607252034,
"volume": 279.4098524571702,
"volume_molar": 12.018896151627933,
"formula_full": "Li4 Mg2 Cl8",
"formula_reduced": "Li2MgCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 74
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{
"id": "jvasp-39929",
"created_at": "2022-09-04T14:37:36.646940Z",
"updated_at": "2022-09-04T14:37:36.646961Z",
"structure_string": "Ca1 Sm1 Hg2\n1.0\n-0.000000 3.749823 3.749823\n3.749823 0.000000 3.749823\n3.749823 3.749823 0.000000\nCa Sm Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"density": 9.315972012150793,
"density_atomic": 0.03793129674403428,
"volume": 105.45381632989142,
"volume_molar": 15.87644314044482,
"formula_full": "Ca1 Sm1 Hg2",
"formula_reduced": "CaSmHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-38197",
"created_at": "2022-09-04T14:37:48.246346Z",
"updated_at": "2022-09-04T14:37:48.246375Z",
"structure_string": "Nd1 Zn2 Cd1\n1.0\n0.000000 3.471525 3.471525\n3.471525 0.000000 3.471525\n3.471525 3.471525 0.000000\nNd Zn Cd\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Nd\n0.000000 0.000000 0.000000 Zn\n0.499999 0.499999 0.499999 Zn\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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}