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{
"id": "jvasp-85981",
"created_at": "2022-09-04T14:35:53.699546Z",
"updated_at": "2022-09-04T14:35:53.699572Z",
"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n3.996916 0.000000 -0.499196\n-0.062347 3.996430 -0.499196\n0.039139 0.039754 16.564044\nBa Bi Br O\n1 4 2 6\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.085906 0.085906 0.171810 Bi\n0.914095 0.914093 0.828189 Bi\n0.787588 0.787587 0.575176 Bi\n0.212413 0.212412 0.424823 Bi\n0.335775 0.335774 0.671549 Br\n0.664226 0.664225 0.328450 Br\n0.943323 0.443321 0.886644 O\n0.056678 0.556678 0.113356 O\n0.556678 0.056678 0.113356 O\n0.443322 0.943321 0.886644 O\n0.250000 0.750000 0.500000 O\n0.750001 0.250000 0.500000 O\n",
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"formula_full": "Ba1 Bi4 Br2 O6",
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{
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"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n3.996942 0.000000 -0.499199\n-0.062348 3.996456 -0.499199\n0.039198 0.039814 16.564627\nBa Bi Br O\n1 4 2 6\ndirect\n0.499999 0.500000 -0.000000 Ba\n0.085901 0.085901 0.171802 Bi\n0.914098 0.914099 0.828198 Bi\n0.787583 0.787584 0.575168 Bi\n0.212416 0.212416 0.424832 Bi\n0.335771 0.335771 0.671542 Br\n0.664228 0.664229 0.328458 Br\n0.943325 0.443325 0.886651 O\n0.056674 0.556675 0.113349 O\n0.556674 0.056674 0.113349 O\n0.443325 0.943326 0.886651 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"density_atomic": 0.049101878903416454,
"volume": 264.7556527433714,
"volume_molar": 12.264583137125099,
"formula_full": "Ba1 Bi4 Br2 O6",
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{
"id": "jvasp-103727",
"created_at": "2022-09-04T14:36:39.959253Z",
"updated_at": "2022-09-04T14:36:39.959271Z",
"structure_string": "Ba1 Bi1 Br1 O2\n1.0\n3.908774 -0.048238 -6.295776\n-0.358782 3.892572 -6.295776\n0.044544 0.048238 7.410353\nBa Bi Br O\n1 1 1 2\ndirect\n0.857764 0.857764 -0.000002 Ba\n0.168485 0.168485 -0.000000 Bi\n0.494895 0.494895 -0.000001 Br\n0.739427 0.239428 0.499998 O\n0.239427 0.739428 0.499999 O\n",
"nsites": 5,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Bi-Br-O",
"density": 6.61499923511802,
"density_atomic": 0.0434696308975004,
"volume": 115.0228308077838,
"volume_molar": 13.853673554762771,
"formula_full": "Ba1 Bi1 Br1 O2",
"formula_reduced": "BaBiBrO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.7444322750000002,
"spacegroup": 107
},
{
"id": "jvasp-69061",
"created_at": "2022-09-04T14:36:18.287834Z",
"updated_at": "2022-09-04T14:36:18.287853Z",
"structure_string": "Ba1 Ca2 Bi1\n1.0\n4.226853 0.000000 -0.000000\n0.000000 4.226853 -0.000000\n-0.000000 -0.000000 8.837476\nBa Ca Bi\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.680406 Ca\n0.000000 0.000000 0.319595 Ca\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Bi-Ca",
"density": 4.485060713545422,
"density_atomic": 0.025333631860038196,
"volume": 157.89287624052375,
"volume_molar": 23.771328143042343,
"formula_full": "Ba1 Ca2 Bi1",
"formula_reduced": "BaCa2Bi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-64351",
"created_at": "2022-09-04T14:36:10.124516Z",
"updated_at": "2022-09-04T14:36:10.124544Z",
"structure_string": "Ba1 Ca1 Bi1\n1.0\n0.000000 4.051537 4.051537\n4.051537 -0.000000 4.051537\n4.051537 4.051537 -0.000000\nBa Ca Bi\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 3,
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"elements": [
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"volume": 133.01157126782857,
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"formula_full": "Ba1 Ca1 Bi1",
"formula_reduced": "BaCaBi",
"formula_anonymous": "ABC",
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"spacegroup": 216
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{
"id": "jvasp-115529",
"created_at": "2022-09-04T14:38:50.329069Z",
"updated_at": "2022-09-04T14:38:50.329086Z",
"structure_string": "Ba1 Ca1 Bi1\n1.0\n3.603369 0.000000 0.000000\n0.000000 3.603369 0.000000\n0.000000 -0.000000 10.161422\nBa Ca Bi\n1 1 1\ndirect\n0.000000 0.000000 -0.030029 Ba\n0.000000 0.000000 0.608995 Ca\n0.000000 0.000000 0.305077 Bi\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Bi-Ca",
"density": 4.862928022064405,
"density_atomic": 0.022737844440867003,
"volume": 131.93862803494528,
"volume_molar": 26.48509965692409,
"formula_full": "Ba1 Ca1 Bi1",
"formula_reduced": "BaCaBi",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-9303",
"created_at": "2022-09-04T14:38:13.714827Z",
"updated_at": "2022-09-04T14:38:13.714855Z",
"structure_string": "Ba1 Ca1 Bi4 O8\n1.0\n3.187501 -5.520915 -0.000000\n3.187501 5.520915 -0.000000\n0.000000 -0.000000 7.583400\nBa Ca Bi O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.723121 Bi\n0.666667 0.333333 0.723121 Bi\n0.333333 0.666667 0.276879 Bi\n0.666667 0.333333 0.276879 Bi\n0.287108 0.287108 0.708490 O\n0.712891 -0.000000 0.708490 O\n-0.000000 0.712891 0.708490 O\n0.712890 0.712890 0.291510 O\n-0.000000 0.287109 0.291510 O\n0.287109 -0.000000 0.291510 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Ba-Bi-Ca-O",
"density": 7.100711369243087,
"density_atomic": 0.05245328418951459,
"volume": 266.9041646547386,
"volume_molar": 11.480960349864661,
"formula_full": "Ba1 Ca1 Bi4 O8",
"formula_reduced": "BaCa(BiO2)4",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 1.837617256428571,
"spacegroup": 162
},
{
"id": "jvasp-101664",
"created_at": "2022-09-04T14:36:40.969024Z",
"updated_at": "2022-09-04T14:36:40.969047Z",
"structure_string": "Ba2 Ca1 Bi1 O6\n1.0\n5.345110 -0.000000 3.086001\n1.781703 5.039418 3.086001\n-0.000000 -0.000000 6.172001\nBa Ca Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.757865 0.242135 0.242134 O\n0.242134 0.757866 0.757865 O\n0.242134 0.757866 0.242135 O\n0.757865 0.242135 0.757865 O\n0.242134 0.242135 0.757865 O\n0.757865 0.757866 0.242134 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.1897590413836525,
"density_atomic": 0.06015018704039167,
"volume": 166.2505221020321,
"volume_molar": 10.011840455219286,
"formula_full": "Ba2 Ca1 Bi1 O6",
"formula_reduced": "Ba2CaBiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.5020897659999997,
"spacegroup": 225
},
{
"id": "jvasp-64208",
"created_at": "2022-09-04T14:36:04.131486Z",
"updated_at": "2022-09-04T14:36:04.131509Z",
"structure_string": "Ba4 Cd1 Bi1\n1.0\n0.000000 5.060595 5.060595\n5.060595 -0.000000 5.060595\n5.060595 5.060595 0.000000\nBa Cd Bi\n4 1 1\ndirect\n0.128754 0.623749 0.623749 Ba\n0.623749 0.623749 0.623749 Ba\n0.623749 0.128754 0.623749 Ba\n0.623749 0.623749 0.128754 Ba\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Bi\n",
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"volume": 259.19984760062033,
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"formula_full": "Ba4 Cd1 Bi1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.0139686566666666,
"spacegroup": 216
},
{
"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",
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"formula_full": "Ba2 Cd1 Bi1",
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{
"id": "jvasp-66375",
"created_at": "2022-09-04T14:35:47.562159Z",
"updated_at": "2022-09-04T14:35:47.562188Z",
"structure_string": "Ba1 Cd1 Bi1\n1.0\n0.000000 3.994505 3.994505\n3.994505 -0.000000 3.994505\n3.994505 3.994505 0.000000\nBa Cd Bi\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.499999 0.499999 0.499999 Cd\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "jvasp-65792",
"created_at": "2022-09-04T14:35:45.682445Z",
"updated_at": "2022-09-04T14:35:45.682488Z",
"structure_string": "Ba1 Cd2 Bi1\n1.0\n4.235881 0.000000 0.000000\n0.000000 4.235881 -0.000000\n0.000000 0.000000 7.243057\nBa Cd Bi\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.712214 Cd\n0.000000 0.000000 0.287786 Cd\n0.500000 0.500000 0.500000 Bi\n",
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"formula_full": "Ba1 Cd2 Bi1",
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"formula_anonymous": "ABC2",
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}
]
}