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{
"id": "jvasp-106493",
"created_at": "2022-09-04T14:36:57.354278Z",
"updated_at": "2022-09-04T14:36:57.354295Z",
"structure_string": "Ba3 Ca1\n1.0\n5.441503 -0.137501 -4.953261\n-1.154223 5.319458 -4.953261\n0.113761 0.137501 7.357432\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
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"volume": 219.3665605327861,
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"formula_full": "Ba3 Ca1",
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{
"id": "jvasp-100035",
"created_at": "2022-09-04T14:36:36.605510Z",
"updated_at": "2022-09-04T14:36:36.605523Z",
"structure_string": "Ba1 Ca3\n1.0\n3.937736 0.005579 12.638858\n1.927924 3.433498 12.638858\n0.009516 0.005579 13.238067\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.245902 0.245903 0.245902 Ca\n0.500000 0.500001 0.500000 Ca\n0.754098 0.754099 0.754097 Ca\n",
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"volume": 178.28504443398498,
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"formula_full": "Ba1 Ca3",
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{
"id": "jvasp-110285",
"created_at": "2022-09-04T14:37:54.908080Z",
"updated_at": "2022-09-04T14:37:54.908100Z",
"structure_string": "Ba1 Ca1\n1.0\n4.639116 0.115442 0.000000\n-0.116901 4.639079 0.000000\n0.000000 0.000000 4.656281\nBa Ca\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500000 0.500000 Ca\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Ba-Ca",
"density": 2.9378967200929837,
"density_atomic": 0.019945804901616522,
"volume": 100.27171176420705,
"volume_molar": 30.192518124510144,
"formula_full": "Ba1 Ca1",
"formula_reduced": "BaCa",
"formula_anonymous": "AB",
"energy_above_hull": 0.1137374999999999,
"spacegroup": 221
},
{
"id": "jvasp-109926",
"created_at": "2022-09-04T14:38:11.881911Z",
"updated_at": "2022-09-04T14:38:11.881921Z",
"structure_string": "Ba6 Ca2\n1.0\n8.512294 0.000000 0.000000\n-4.256147 7.371863 0.000000\n-0.000000 -0.000000 6.976221\nBa Ca\n6 2\ndirect\n0.168360 0.336719 0.250000 Ba\n0.663280 0.831640 0.250000 Ba\n0.168360 0.831640 0.250000 Ba\n0.831639 0.663281 0.750000 Ba\n0.336719 0.168360 0.750000 Ba\n0.831639 0.168360 0.750000 Ba\n0.333333 0.666666 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
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"chemical_system": "Ba-Ca",
"density": 3.429494512894846,
"density_atomic": 0.01827451611354943,
"volume": 437.7680891954503,
"volume_molar": 32.95376316714046,
"formula_full": "Ba6 Ca2",
"formula_reduced": "Ba3Ca",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-106491",
"created_at": "2022-09-04T14:37:01.189401Z",
"updated_at": "2022-09-04T14:37:01.189424Z",
"structure_string": "Ba1 Ca3\n1.0\n5.167814 -0.667914 -3.559923\n-1.804357 4.888425 -3.559923\n0.532282 0.667914 6.252681\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.749999 0.250000 0.500000 Ca\n0.249999 0.750000 0.500000 Ca\n0.500000 0.500001 0.000001 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 2.4091251023962124,
"density_atomic": 0.02253150202102506,
"volume": 177.52922092221982,
"volume_molar": 26.72764893516862,
"formula_full": "Ba1 Ca3",
"formula_reduced": "BaCa3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-16010",
"created_at": "2022-09-04T14:36:55.626234Z",
"updated_at": "2022-09-04T14:36:55.626244Z",
"structure_string": "Ba2 Cd1\n1.0\n4.111760 -0.000000 -1.112516\n-0.301013 4.100727 -1.112516\n-0.022473 -0.024183 8.071545\nBa Cd\n2 1\ndirect\n0.632597 0.632597 0.265193 Ba\n0.367405 0.367404 0.734806 Ba\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 4.730361180984553,
"density_atomic": 0.022079160518806876,
"volume": 135.87473117216666,
"volume_molar": 27.27522522819825,
"formula_full": "Ba2 Cd1",
"formula_reduced": "Ba2Cd",
"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-16455",
"created_at": "2022-09-04T14:37:59.079917Z",
"updated_at": "2022-09-04T14:37:59.079932Z",
"structure_string": "Ba2 Cd4\n1.0\n4.833396 -0.000000 2.073511\n2.316898 6.040284 1.269390\n0.033339 0.058106 6.592414\nBa Cd\n2 4\ndirect\n0.544104 0.705897 0.205896 Ba\n0.455897 0.294103 0.794102 Ba\n0.835234 0.722399 0.607135 Cd\n0.164767 0.277601 0.392864 Cd\n0.835234 0.107136 0.222398 Cd\n0.164768 0.892864 0.777601 Cd\n",
"nsites": 6,
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"elements": [
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"Cd"
],
"chemical_system": "Ba-Cd",
"density": 6.265134206175055,
"density_atomic": 0.031254693578816085,
"volume": 191.97116698231528,
"volume_molar": 19.267956490482785,
"formula_full": "Ba2 Cd4",
"formula_reduced": "BaCd2",
"formula_anonymous": "AB2",
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"spacegroup": 74
},
{
"id": "jvasp-99418",
"created_at": "2022-09-04T14:36:39.171499Z",
"updated_at": "2022-09-04T14:36:39.171517Z",
"structure_string": "Ba2 Cd6\n1.0\n7.459906 -0.085995 0.000000\n-3.647627 6.507873 0.000000\n-0.000000 -0.000000 5.143227\nBa Cd\n2 6\ndirect\n0.333479 0.666521 0.250000 Ba\n0.666521 0.333480 0.750000 Ba\n0.142023 0.284322 0.750000 Cd\n0.715679 0.857978 0.750000 Cd\n0.142177 0.857822 0.750000 Cd\n0.857978 0.715679 0.250000 Cd\n0.284322 0.142023 0.250000 Cd\n0.857823 0.142178 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ba-Cd",
"density": 6.35297667278744,
"density_atomic": 0.03224757230423445,
"volume": 248.08069037027988,
"volume_molar": 18.674710465597528,
"formula_full": "Ba2 Cd6",
"formula_reduced": "BaCd3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-14761",
"created_at": "2022-09-04T14:36:50.458972Z",
"updated_at": "2022-09-04T14:36:50.458988Z",
"structure_string": "Ba1 Cd1\n1.0\n4.216938 -0.000000 0.000000\n0.000000 4.216938 0.000000\n0.000000 0.000000 4.216938\nBa Cd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
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],
"chemical_system": "Ba-Cd",
"density": 5.530215810116479,
"density_atomic": 0.026670941589351984,
"volume": 74.98797870707621,
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"formula_full": "Ba1 Cd1",
"formula_reduced": "BaCd",
"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-37955",
"created_at": "2022-09-04T14:38:12.656497Z",
"updated_at": "2022-09-04T14:38:12.656519Z",
"structure_string": "Ba1 Ce1\n1.0\n0.000000 3.692923 0.003121\n6.463641 0.000000 0.000000\n0.000000 -1.843962 -3.200315\nBa Ce\n1 1\ndirect\n0.333354 0.500000 0.666799 Ba\n0.666646 0.000000 0.333200 Ce\n",
"nsites": 2,
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"elements": [
"Ba",
"Ce"
],
"chemical_system": "Ba-Ce",
"density": 6.033845604795177,
"density_atomic": 0.02619396962168162,
"volume": 76.35345191606748,
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"formula_full": "Ba1 Ce1",
"formula_reduced": "BaCe",
"formula_anonymous": "AB",
"energy_above_hull": 0.8838257349999998,
"spacegroup": 187
},
{
"id": "jvasp-56871",
"created_at": "2022-09-04T14:38:33.299115Z",
"updated_at": "2022-09-04T14:38:33.299155Z",
"structure_string": "Ba3 Cl6\n1.0\n4.055656 -7.024601 0.000000\n4.055656 7.024601 0.000000\n-0.000000 0.000000 4.639775\nBa Cl\n3 6\ndirect\n0.000000 0.000000 0.500001 Ba\n0.666667 0.333334 0.000000 Ba\n0.333334 0.666667 0.000000 Ba\n0.000000 0.743655 0.000000 Cl\n0.588897 0.588897 0.500001 Cl\n0.411104 0.000000 0.500001 Cl\n0.256346 0.256346 0.000000 Cl\n0.000000 0.411104 0.500001 Cl\n0.743655 0.000000 0.000000 Cl\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Ba-Cl",
"density": 3.9238303292371994,
"density_atomic": 0.034043391637045325,
"volume": 264.36848877907875,
"volume_molar": 17.689602799289922,
"formula_full": "Ba3 Cl6",
"formula_reduced": "BaCl2",
"formula_anonymous": "AB2",
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"spacegroup": 189
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{
"id": "jvasp-114562",
"created_at": "2022-09-04T14:38:42.311232Z",
"updated_at": "2022-09-04T14:38:42.311253Z",
"structure_string": "Ba1 Cl2\n1.0\n7.376410 0.000000 0.000000\n0.000000 4.608153 0.000000\n0.000000 0.000000 4.781280\nBa Cl\n1 2\ndirect\n0.000000 0.450651 0.000000 Ba\n0.253370 0.950674 0.000000 Cl\n0.746630 0.950674 0.000000 Cl\n",
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