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{
"id": "jvasp-42943",
"created_at": "2022-09-04T14:36:06.959185Z",
"updated_at": "2022-09-04T14:36:06.959218Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n-0.000000 7.663398 0.000000\n-12.150897 3.831699 -0.103170\n-0.205393 0.000000 8.165693\nBa Ca I\n2 4 12\ndirect\n0.780958 -0.000000 0.750000 Ba\n0.219042 -0.000000 0.250000 Ba\n0.407456 0.658799 0.844833 Ca\n0.933746 0.658799 0.344833 Ca\n0.066254 0.341201 0.655166 Ca\n0.592545 0.341201 0.155167 Ca\n0.823854 0.216321 0.460804 I\n0.959827 0.216321 0.960804 I\n0.196557 0.423735 0.318456 I\n0.379708 0.423735 0.818456 I\n0.620292 0.576264 0.181544 I\n0.176146 0.783680 0.539196 I\n0.040173 0.783680 0.039196 I\n0.348026 0.127789 0.588462 I\n0.651974 0.872211 0.411538 I\n0.475815 0.872211 0.911538 I\n0.803443 0.576264 0.681543 I\n0.524185 0.127789 0.088462 I\n",
"nsites": 18,
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"elements": [
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"density": 4.274706166516078,
"density_atomic": 0.02366775115828995,
"volume": 760.5285301343578,
"volume_molar": 25.44449922480558,
"formula_full": "Ba2 Ca4 I12",
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"spacegroup": 15
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{
"id": "jvasp-49852",
"created_at": "2022-09-04T14:37:11.981952Z",
"updated_at": "2022-09-04T14:37:11.981974Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n7.590095 -0.000000 0.000000\n-0.000000 7.590095 0.000000\n0.000000 0.000000 14.435256\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332528 Ca\n0.000000 0.000000 0.667472 Ca\n0.500000 0.500000 0.167472 Ca\n0.500000 0.500000 0.832528 Ca\n0.815641 0.184358 0.500000 I\n0.684358 0.684358 0.000000 I\n0.707897 0.707897 0.680251 I\n0.707897 0.707897 0.319749 I\n0.292102 0.292102 0.680251 I\n0.184358 0.815641 0.500000 I\n0.315641 0.315641 0.000000 I\n0.792102 0.207898 0.180251 I\n0.207898 0.792102 0.819749 I\n0.207898 0.792102 0.180251 I\n0.292102 0.292102 0.319749 I\n0.792102 0.207898 0.819749 I\n",
"nsites": 18,
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"elements": [
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"Ca",
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],
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"density": 3.909334792727094,
"density_atomic": 0.0216448007101547,
"volume": 831.6084883865558,
"volume_molar": 27.82257430152591,
"formula_full": "Ba2 Ca4 I12",
"formula_reduced": "BaCa2I6",
"formula_anonymous": "AB2C6",
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"spacegroup": 136
},
{
"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",
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],
"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",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-62814",
"created_at": "2022-09-04T14:36:13.863080Z",
"updated_at": "2022-09-04T14:36:13.863113Z",
"structure_string": "Ba2 Cd1 B6 O12\n1.0\n6.095456 -3.607453 -0.043977\n6.095456 3.607453 -0.043977\n4.002946 0.000000 5.843513\nBa Cd B O\n2 1 6 12\ndirect\n0.789155 0.789155 0.789152 Ba\n0.210847 0.210847 0.210846 Ba\n0.000000 0.000000 0.000000 Cd\n0.634080 0.757531 0.367597 B\n0.367599 0.634079 0.757529 B\n0.757530 0.367599 0.634078 B\n0.365922 0.242471 0.632401 B\n0.632402 0.365922 0.242470 B\n0.242471 0.632402 0.365921 B\n0.576271 0.200913 0.456383 O\n0.799089 0.543617 0.423729 O\n0.543617 0.423731 0.799087 O\n0.423731 0.799089 0.543616 O\n0.085527 0.837500 0.336132 O\n0.162502 0.663868 0.914473 O\n0.336134 0.085526 0.837499 O\n0.914475 0.162502 0.663866 O\n0.456384 0.576271 0.200911 O\n0.663868 0.914475 0.162500 O\n0.837500 0.336134 0.085525 O\n0.200913 0.456384 0.576270 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Cd",
"B",
"O"
],
"chemical_system": "B-Ba-Cd-O",
"density": 4.140297754194937,
"density_atomic": 0.08131436876948722,
"volume": 258.2569393059119,
"volume_molar": 7.4059982892713245,
"formula_full": "Ba2 Cd1 B6 O12",
"formula_reduced": "Ba2Cd(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 3.0960442471428573,
"spacegroup": 148
},
{
"id": "jvasp-69091",
"created_at": "2022-09-04T14:36:01.702753Z",
"updated_at": "2022-09-04T14:36:01.702774Z",
"structure_string": "Ba2 Cd1 Bi1\n1.0\n-0.000000 4.260169 4.260169\n4.260169 0.000000 4.260169\n4.260169 4.260169 0.000000\nBa Cd Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 6.400559792387331,
"density_atomic": 0.025867205434937163,
"volume": 154.63595439642887,
"volume_molar": 23.280987098305886,
"formula_full": "Ba2 Cd1 Bi1",
"formula_reduced": "Ba2CdBi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-69125",
"created_at": "2022-09-04T14:35:52.205737Z",
"updated_at": "2022-09-04T14:35:52.205757Z",
"structure_string": "Ba2 Cd1 Br1\n1.0\n0.000000 4.215058 4.215058\n4.215058 0.000000 4.215058\n4.215058 4.215058 0.000000\nBa Cd Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
"Ba",
"Cd",
"Br"
],
"chemical_system": "Ba-Br-Cd",
"density": 5.177218417998285,
"density_atomic": 0.026706644825866054,
"volume": 149.77545948137595,
"volume_molar": 22.549222484763064,
"formula_full": "Ba2 Cd1 Br1",
"formula_reduced": "Ba2CdBr",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-69363",
"created_at": "2022-09-04T14:36:17.401143Z",
"updated_at": "2022-09-04T14:36:17.401164Z",
"structure_string": "Ba2 Cd1 Cl1\n1.0\n-0.000000 4.161943 4.161943\n4.161943 0.000000 4.161943\n4.161943 4.161943 -0.000000\nBa Cd Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
"Ba",
"Cd",
"Cl"
],
"chemical_system": "Ba-Cd-Cl",
"density": 4.866042896265823,
"density_atomic": 0.02774224556173957,
"volume": 144.18443492968566,
"volume_molar": 21.707474063690693,
"formula_full": "Ba2 Cd1 Cl1",
"formula_reduced": "Ba2CdCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107894",
"created_at": "2022-09-04T14:36:02.230992Z",
"updated_at": "2022-09-04T14:36:02.231027Z",
"structure_string": "Ba2 Cd1 Hg1\n1.0\n5.136490 -0.000000 2.965554\n1.712163 4.842730 2.965554\n-0.000000 -0.000000 5.931108\nBa Cd Hg\n2 1 1\ndirect\n0.749999 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
"Ba",
"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 6.614225506834155,
"density_atomic": 0.02711236833468797,
"volume": 147.53414200567423,
"volume_molar": 22.211784251599973,
"formula_full": "Ba2 Cd1 Hg1",
"formula_reduced": "Ba2CdHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105119",
"created_at": "2022-09-04T14:36:43.772119Z",
"updated_at": "2022-09-04T14:36:43.772145Z",
"structure_string": "Ba2 Cd1 In1\n1.0\n5.185894 -0.000000 2.994077\n1.728631 4.889308 2.994077\n-0.000000 -0.000000 5.988155\nBa Cd In\n2 1 1\ndirect\n0.749999 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.499999 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"Cd",
"In"
],
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"density": 5.48892779284213,
"density_atomic": 0.026344861891233265,
"volume": 151.83226302397406,
"volume_molar": 22.85888149599288,
"formula_full": "Ba2 Cd1 In1",
"formula_reduced": "Ba2CdIn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-104780",
"created_at": "2022-09-04T14:36:30.811022Z",
"updated_at": "2022-09-04T14:36:30.811046Z",
"structure_string": "Ba2 Cd1 N2\n1.0\n4.020899 0.000000 -1.173744\n-0.342557 4.006289 -1.173499\n0.021261 0.022757 7.546910\nBa Cd N\n2 1 2\ndirect\n0.840042 0.840043 0.180084 Ba\n0.159957 0.159958 0.819917 Ba\n0.500000 0.500000 0.500000 Cd\n0.350559 0.350559 0.201118 N\n0.649440 0.649441 0.798882 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.65941942671283,
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"volume": 121.78879968650104,
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"formula_full": "Ba2 Cd1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-40427",
"created_at": "2022-09-04T14:37:51.706989Z",
"updated_at": "2022-09-04T14:37:51.707012Z",
"structure_string": "Ba2 Cd1 Pb1\n1.0\n0.000000 4.248546 4.248546\n4.248546 0.000000 4.248546\n4.248546 4.248546 0.000000\nBa Cd Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Cd\n0.750001 0.750001 0.750001 Pb\n",
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"density": 6.433958865982437,
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"volume": 153.37372665381017,
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"formula_full": "Ba2 Cd1 Pb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-69368",
"created_at": "2022-09-04T14:35:43.634443Z",
"updated_at": "2022-09-04T14:35:43.634472Z",
"structure_string": "Ba2 Cd1 Pb1\n1.0\n-0.000000 4.248545 4.248545\n4.248545 0.000000 4.248545\n4.248545 4.248545 -0.000000\nBa Cd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500001 0.500001 Pb\n",
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"formula_full": "Ba2 Cd1 Pb1",
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}
]
}