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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4561",
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"results": [
{
"id": "jvasp-36508",
"created_at": "2022-09-04T14:37:31.638201Z",
"updated_at": "2022-09-04T14:37:31.638227Z",
"structure_string": "Cd8 S2 F12\n1.0\n5.566766 -0.000437 -0.000475\n-0.000849 7.948966 0.000121\n-0.000813 0.000013 7.949052\nCd S F\n8 2 12\ndirect\n0.516206 0.250020 0.485989 Cd\n0.516212 0.250056 0.013991 Cd\n0.016200 0.485990 0.250024 Cd\n0.016201 0.013987 0.250024 Cd\n0.483797 0.749944 0.514008 Cd\n0.483777 0.749945 0.986007 Cd\n0.983803 0.514009 0.749930 Cd\n0.983790 0.986012 0.749966 Cd\n0.250001 0.750015 0.249986 S\n0.749990 0.249982 0.750006 S\n0.278416 0.250089 0.249945 F\n0.778415 0.249933 0.250081 F\n0.749896 0.535953 0.036168 F\n0.750078 0.536072 0.463974 F\n0.749978 0.963916 0.036084 F\n0.250050 0.464019 0.963825 F\n0.249934 0.036139 0.535980 F\n0.249968 0.036108 0.963930 F\n0.250084 0.463974 0.536064 F\n0.221577 0.750075 0.749932 F\n0.750062 0.963839 0.464006 F\n0.721576 0.749920 0.750068 F\n",
"nsites": 22,
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],
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"formula_full": "Cd8 S2 F12",
"formula_reduced": "Cd4SF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 137
},
{
"id": "jvasp-42014",
"created_at": "2022-09-04T14:37:31.934844Z",
"updated_at": "2022-09-04T14:37:31.934864Z",
"structure_string": "Sr2 Tl1 Cd1\n1.0\n0.000000 4.033015 4.033015\n4.033015 0.000000 4.033015\n4.033015 4.033015 -0.000000\nSr Tl Cd\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Sr\n0.750001 0.750001 0.750001 Tl\n0.250001 0.250001 0.250001 Cd\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cd"
],
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"density": 6.2276610686687,
"density_atomic": 0.030488810697998473,
"volume": 131.19567173745455,
"volume_molar": 19.751970057642627,
"formula_full": "Sr2 Tl1 Cd1",
"formula_reduced": "Sr2TlCd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-42114",
"created_at": "2022-09-04T14:37:31.699378Z",
"updated_at": "2022-09-04T14:37:31.699406Z",
"structure_string": "Pm1 Cd1 Au2\n1.0\n0.000004 3.536016 3.536017\n3.536016 0.000003 3.536017\n3.536015 3.536016 0.000004\nPm Cd Au\n1 1 2\ndirect\n0.750000 0.750000 0.750001 Pm\n0.249999 0.249999 0.249999 Cd\n0.500001 0.500001 0.500002 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Pm",
"density": 12.231720829562947,
"density_atomic": 0.045236390596399445,
"volume": 88.42438459973809,
"volume_molar": 13.312602266899978,
"formula_full": "Pm1 Cd1 Au2",
"formula_reduced": "PmCdAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-53045",
"created_at": "2022-09-04T14:37:31.700173Z",
"updated_at": "2022-09-04T14:37:31.700197Z",
"structure_string": "Na2 Yb2 F8\n1.0\n5.631938 -0.004130 0.075010\n-0.004433 5.636262 -0.025752\n-2.747601 -2.836605 4.819519\nYb Na F\n2 2 8\ndirect\n0.014477 0.004839 -0.000479 Yb\n0.735397 0.245172 0.500473 Yb\n0.484925 0.494508 -0.001137 Na\n0.265193 0.755486 0.501147 Na\n0.370383 0.884467 0.241212 F\n0.878995 0.370133 0.259030 F\n0.100948 0.610703 0.723652 F\n0.649065 0.639296 0.776366 F\n0.871112 0.879976 0.241188 F\n0.650398 0.137120 0.776003 F\n0.099582 0.112863 0.723954 F\n0.379526 0.365432 0.258594 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Na",
"F"
],
"chemical_system": "F-Na-Yb",
"density": 5.87633451295839,
"density_atomic": 0.07805530538923336,
"volume": 153.73714752841428,
"volume_molar": 7.715222853808308,
"formula_full": "Na2 Yb2 F8",
"formula_reduced": "NaYbF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 2
},
{
"id": "jvasp-40855",
"created_at": "2022-09-04T14:37:32.098741Z",
"updated_at": "2022-09-04T14:37:32.098776Z",
"structure_string": "Na1 Pm1 Hg2\n1.0\n-0.000000 3.691768 3.691768\n3.691768 -0.000000 3.691768\n3.691768 3.691768 -0.000000\nNa Pm Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pm",
"Hg"
],
"chemical_system": "Hg-Na-Pm",
"density": 9.39199220977168,
"density_atomic": 0.039749053569842756,
"volume": 100.63132680559629,
"volume_molar": 15.15040037222155,
"formula_full": "Na1 Pm1 Hg2",
"formula_reduced": "NaPmHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-35895",
"created_at": "2022-09-04T14:37:31.740146Z",
"updated_at": "2022-09-04T14:37:31.740174Z",
"structure_string": "Hg3 Se3\n1.0\n2.189933 -3.793076 -0.000000\n2.189933 3.793076 0.000000\n0.000000 0.000000 9.892747\nHg Se\n3 3\ndirect\n0.299125 -0.000000 0.166667 Hg\n-0.000000 0.299125 0.833333 Hg\n0.700873 0.700873 0.500000 Hg\n0.487403 -0.000001 0.666667 Se\n-0.000001 0.487403 0.333333 Se\n0.512597 0.512597 0.000000 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hg",
"Se"
],
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"density": 8.473455990043202,
"density_atomic": 0.03650749040482177,
"volume": 164.34983433447792,
"volume_molar": 16.495630604081786,
"formula_full": "Hg3 Se3",
"formula_reduced": "HgSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 154
},
{
"id": "jvasp-42019",
"created_at": "2022-09-04T14:37:31.818430Z",
"updated_at": "2022-09-04T14:37:31.818455Z",
"structure_string": "Sr2 Li1 Tl1\n1.0\n0.000000 4.057947 4.057947\n4.057947 0.000000 4.057947\n4.057947 4.057947 0.000000\nSr Li Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Li\n0.750001 0.750001 0.750001 Tl\n",
"nsites": 4,
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"elements": [
"Sr",
"Li",
"Tl"
],
"chemical_system": "Li-Sr-Tl",
"density": 4.8031011629848965,
"density_atomic": 0.029930287197250854,
"volume": 133.64388967064127,
"volume_molar": 20.120557882762796,
"formula_full": "Sr2 Li1 Tl1",
"formula_reduced": "Sr2LiTl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-42115",
"created_at": "2022-09-04T14:37:31.834184Z",
"updated_at": "2022-09-04T14:37:31.834201Z",
"structure_string": "Pm1 Cd1 Hg2\n1.0\n0.000000 3.640336 3.640336\n3.640336 0.000000 3.640336\n3.640336 3.640336 -0.000000\nPm Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pm\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": [
"Pm",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Pm",
"density": 11.33471179206453,
"density_atomic": 0.041457736233524826,
"volume": 96.4838016593245,
"volume_molar": 14.525975866309341,
"formula_full": "Pm1 Cd1 Hg2",
"formula_reduced": "PmCdHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-103729",
"created_at": "2022-09-04T14:37:11.925250Z",
"updated_at": "2022-09-04T14:37:11.925271Z",
"structure_string": "Ba1 Ga3 Sn1\n1.0\n4.514887 -0.015573 -4.514935\n-0.785476 4.446063 -4.514935\n0.013109 0.015573 6.385034\nBa Ga Sn\n1 3 1\ndirect\n0.999776 0.999776 0.000001 Ba\n0.361681 0.361682 0.000001 Ga\n0.758918 0.258917 0.500001 Ga\n0.258917 0.758917 0.500000 Ga\n0.620708 0.620708 0.000001 Sn\n",
"nsites": 5,
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"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 6.000948473120078,
"density_atomic": 0.03884145562516918,
"volume": 128.72844025855744,
"volume_molar": 15.504415741045674,
"formula_full": "Ba1 Ga3 Sn1",
"formula_reduced": "BaGa3Sn",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 107
},
{
"id": "jvasp-21826",
"created_at": "2022-09-04T14:37:32.026389Z",
"updated_at": "2022-09-04T14:37:32.026400Z",
"structure_string": "Ba1 Er2 F8\n1.0\n4.237093 0.005324 -0.392491\n-0.811331 5.734136 -2.441276\n0.004188 -0.001691 6.284774\nBa Er F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.324270 0.675730 Er\n0.500000 0.675730 0.324269 Er\n0.000000 0.738789 0.261212 F\n1.000000 0.261212 0.738787 F\n0.223445 0.393732 0.393731 F\n0.436915 0.671755 0.952666 F\n0.563085 0.047333 0.328245 F\n0.563085 0.328245 0.047333 F\n0.436915 0.952668 0.671754 F\n0.776555 0.606268 0.606268 F\n",
"nsites": 11,
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"elements": [
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"Er",
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],
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"density": 6.783263242408261,
"density_atomic": 0.07203017227271097,
"volume": 152.7137816407446,
"volume_molar": 8.36058080938607,
"formula_full": "Ba1 Er2 F8",
"formula_reduced": "BaEr2F8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-42111",
"created_at": "2022-09-04T14:37:31.921529Z",
"updated_at": "2022-09-04T14:37:31.921549Z",
"structure_string": "Ca1 Pm1 Zn2\n1.0\n-0.000007 3.635935 3.635935\n3.635935 -0.000007 3.635935\n3.635935 3.635935 -0.000007\nCa Pm Zn\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750002 0.750002 0.750002 Pm\n0.999984 0.999984 0.999984 Zn\n0.500020 0.500020 0.500020 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.4564935012597715,
"density_atomic": 0.04160834189982427,
"volume": 96.13456863122185,
"volume_molar": 14.473397604977464,
"formula_full": "Ca1 Pm1 Zn2",
"formula_reduced": "CaPmZn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40851",
"created_at": "2022-09-04T14:37:31.945342Z",
"updated_at": "2022-09-04T14:37:31.945358Z",
"structure_string": "Pm1 Mg1 Cd2\n1.0\n-0.000000 3.633760 3.633760\n3.633760 0.000000 3.633760\n3.633760 3.633760 0.000000\nPm Mg Cd\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250001 0.250001 0.250001 Mg\n0.499999 0.499999 0.499999 Cd\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"formula_anonymous": "ABC2",
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}
]
}