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{
"id": "jvasp-114020",
"created_at": "2022-09-04T14:38:47.950604Z",
"updated_at": "2022-09-04T14:38:47.950629Z",
"structure_string": "Ba1 Br1 O1\n1.0\n4.628866 0.570681 0.000000\n-1.658944 5.261331 0.000000\n0.000000 0.000000 4.966639\nBa Br O\n1 1 1\ndirect\n0.316646 -0.097989 0.000000 Ba\n0.895602 0.335447 0.000000 Br\n0.787754 0.762541 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:13.645654Z",
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"structure_string": "Ba2 Br4 O12\n1.0\n6.917976 -0.143807 -2.536112\n-3.994963 6.039569 -1.369237\n0.033500 0.078378 7.640265\nBa Br O\n2 4 12\ndirect\n0.879359 0.129358 0.750000 Ba\n0.120643 0.870642 0.250000 Ba\n0.519927 0.317686 0.828770 Br\n0.480074 0.682314 0.171229 Br\n0.011086 0.308846 0.328770 Br\n-0.011085 0.691155 0.671229 Br\n0.343278 0.235882 0.932022 O\n0.215283 0.596274 -0.013280 O\n0.784718 0.403725 0.013280 O\n0.109554 0.228563 0.513280 O\n0.907932 0.777654 0.833927 O\n0.443726 0.074003 0.666072 O\n0.890447 0.771437 0.486720 O\n0.803860 0.411254 0.567977 O\n0.092069 0.222346 0.166072 O\n0.556276 0.925997 0.333927 O\n0.196141 0.588746 0.432022 O\n0.656724 0.764118 0.067977 O\n",
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"volume": 316.8893262464369,
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"formula_full": "Ba2 Br4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"id": "jvasp-12924",
"created_at": "2022-09-04T14:36:50.023347Z",
"updated_at": "2022-09-04T14:36:50.023363Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.984105 -0.045559 -1.977576\n-3.658589 5.949329 -1.977576\n0.028733 0.051010 7.882149\nBa Br O\n2 4 12\ndirect\n0.999064 0.999065 -0.000001 Ba\n0.749064 0.249065 0.499999 Ba\n0.616433 0.228191 0.955457 Br\n0.272733 0.660976 0.044542 Br\n0.978190 0.866434 0.455456 Br\n0.410976 0.522733 0.544542 Br\n0.214020 0.452318 0.112780 O\n0.339537 0.101239 0.887219 O\n0.326828 0.877393 0.239493 O\n0.637897 0.087334 0.760506 O\n0.627392 0.576828 0.739493 O\n0.884988 0.959962 0.614069 O\n0.345892 0.270920 0.385930 O\n0.851239 0.589537 0.387219 O\n0.020919 0.595893 0.885930 O\n0.709962 0.134989 0.114069 O\n0.837334 0.887898 0.260505 O\n0.202317 0.464020 0.612780 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ba-Br-O",
"density": 3.9852933305325378,
"density_atomic": 0.054943455733083214,
"volume": 327.6095352910542,
"volume_molar": 10.9606151991162,
"formula_full": "Ba2 Br4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 43
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{
"id": "jvasp-13081",
"created_at": "2022-09-04T14:36:57.497591Z",
"updated_at": "2022-09-04T14:36:57.497608Z",
"structure_string": "Ba2 B4 S8\n1.0\n5.996967 0.030272 0.856709\n2.078413 5.784642 2.602206\n0.014889 -0.011308 8.573934\nBa B S\n2 4 8\ndirect\n0.966211 0.105403 0.692738 Ba\n0.466210 0.798140 0.307263 Ba\n0.556333 0.547651 0.960386 B\n0.056333 0.508037 0.039614 B\n0.872397 0.131537 0.266947 B\n0.372397 0.398484 0.733053 B\n0.740632 0.722365 0.969740 S\n0.046671 0.301709 0.273511 S\n0.425751 0.285660 0.567977 S\n0.925751 0.853636 0.432023 S\n0.674087 0.217325 0.094596 S\n0.174087 0.311921 0.905405 S\n0.546672 0.575219 0.726490 S\n0.240631 0.692105 0.030261 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"B",
"S"
],
"chemical_system": "B-Ba-S",
"density": 3.2118466869380473,
"density_atomic": 0.04714175042730337,
"volume": 296.97666872996587,
"volume_molar": 12.774537868055319,
"formula_full": "Ba2 B4 S8",
"formula_reduced": "Ba(BS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 9
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{
"id": "jvasp-117465",
"created_at": "2022-09-04T14:38:51.116815Z",
"updated_at": "2022-09-04T14:38:51.116836Z",
"structure_string": "Ba1 B1 Se1\n1.0\n4.447402 0.000000 0.000000\n0.000000 4.447402 -0.000000\n0.000000 0.000000 7.976105\nBa B Se\n1 1 1\ndirect\n0.000000 0.000000 0.624524 Ba\n0.000000 0.000000 0.252045 B\n0.000000 0.000000 0.025533 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "B-Ba-Se",
"density": 2.390334998728657,
"density_atomic": 0.019015932105354922,
"volume": 157.76244800301924,
"volume_molar": 31.668922283878757,
"formula_full": "Ba1 B1 Se1",
"formula_reduced": "BaBSe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.8408173066666669,
"spacegroup": 99
},
{
"id": "jvasp-117466",
"created_at": "2022-09-04T14:38:35.006437Z",
"updated_at": "2022-09-04T14:38:35.006460Z",
"structure_string": "Ba1 B1 Se2\n1.0\n4.081299 0.000000 0.000000\n0.000000 4.081299 0.000000\n0.000000 0.000000 6.630532\nBa B Se\n1 1 2\ndirect\n0.500000 0.500000 0.556728 Ba\n0.000000 0.000000 0.063157 B\n0.000000 0.000000 0.367253 Se\n0.500000 0.500000 0.022862 Se\n",
"nsites": 4,
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"elements": [
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"density": 4.601586947305509,
"density_atomic": 0.03621719324523972,
"volume": 110.44478165148118,
"volume_molar": 16.627850532817124,
"formula_full": "Ba1 B1 Se2",
"formula_reduced": "BaBSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-12141",
"created_at": "2022-09-04T14:37:08.816400Z",
"updated_at": "2022-09-04T14:37:08.816410Z",
"structure_string": "Ba2 B4 Se12\n1.0\n6.881898 0.020106 -0.000000\n-2.544468 6.394264 -0.000000\n0.000000 0.000000 10.297987\nBa B Se\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.613824 0.386176 0.000000 B\n0.386176 0.613824 0.000000 B\n0.886176 0.113825 0.500000 B\n0.113824 0.886175 0.500000 B\n0.600905 0.600905 0.859808 Se\n0.100905 0.100905 0.640193 Se\n0.107375 0.524109 0.904255 Se\n0.607375 0.024109 0.595746 Se\n0.475891 0.892625 0.095745 Se\n0.524109 0.107375 0.904255 Se\n0.975891 0.392625 0.404255 Se\n0.899095 0.899095 0.359807 Se\n0.399095 0.399095 0.140193 Se\n0.892625 0.475891 0.095745 Se\n0.024109 0.607375 0.595746 Se\n0.392625 0.975891 0.404255 Se\n",
"nsites": 18,
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"elements": [
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"density": 4.631560714777627,
"density_atomic": 0.03967498410053331,
"volume": 453.68638218957835,
"volume_molar": 15.178684746893321,
"formula_full": "Ba2 B4 Se12",
"formula_reduced": "Ba(BSe3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.176869037407408,
"spacegroup": 64
},
{
"id": "jvasp-36871",
"created_at": "2022-09-04T14:38:03.301263Z",
"updated_at": "2022-09-04T14:38:03.301289Z",
"structure_string": "Ba1 C1\n1.0\n-2.996266 -2.996266 0.000000\n-2.996266 0.000000 -2.996266\n-0.000000 -2.996266 -2.996266\nBa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500001 0.500001 C\n",
"nsites": 2,
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"elements": [
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"density": 4.609432521380627,
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"volume": 53.798614865483486,
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"formula_full": "Ba1 C1",
"formula_reduced": "BaC",
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{
"id": "jvasp-117545",
"created_at": "2022-09-04T14:38:51.690314Z",
"updated_at": "2022-09-04T14:38:51.690336Z",
"structure_string": "Ba1 C1\n1.0\n4.637983 0.000000 0.000000\n-0.000000 4.637983 -0.000000\n0.000000 0.000000 4.770406\nBa C\n1 1\ndirect\n0.000000 0.000000 0.749995 Ba\n0.000000 0.000000 0.250006 C\n",
"nsites": 2,
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"elements": [
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"density": 2.4166007633030504,
"density_atomic": 0.01949020235662349,
"volume": 102.61566111037972,
"volume_molar": 30.898297769358226,
"formula_full": "Ba1 C1",
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"energy_above_hull": 3.139462985,
"spacegroup": 123
},
{
"id": "jvasp-117542",
"created_at": "2022-09-04T14:38:48.816896Z",
"updated_at": "2022-09-04T14:38:48.816913Z",
"structure_string": "Ba2 C2\n1.0\n8.236819 0.986236 -0.128833\n7.087871 -3.460185 -0.059178\n0.932407 2.366882 -3.774484\nBa C\n2 2\ndirect\n0.034272 0.034074 0.592098 Ba\n0.089753 0.527099 0.953543 Ba\n0.474737 0.322501 0.215392 C\n0.649296 0.238656 0.330250 C\n",
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"volume": 132.48339846353946,
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"formula_full": "Ba2 C2",
"formula_reduced": "BaC",
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"spacegroup": 2
},
{
"id": "jvasp-117551",
"created_at": "2022-09-04T14:38:51.325652Z",
"updated_at": "2022-09-04T14:38:51.325671Z",
"structure_string": "Ba1 C1\n1.0\n4.133360 -0.388587 0.805700\n-2.204689 -3.350064 -1.336892\n0.543356 -3.880984 -4.523502\nBa C\n1 1\ndirect\n0.980625 0.349589 0.154191 Ba\n0.980618 0.349586 0.654178 C\n",
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"elements": [
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"density": 4.617093942241205,
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"volume": 53.70934359759143,
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"formula_full": "Ba1 C1",
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"spacegroup": 225
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{
"id": "jvasp-117543",
"created_at": "2022-09-04T14:38:51.678275Z",
"updated_at": "2022-09-04T14:38:51.678301Z",
"structure_string": "Ba1 C2\n1.0\n4.901971 0.000000 -0.134168\n0.000000 4.161803 0.000000\n-0.407103 0.000000 4.046417\nBa C\n1 2\ndirect\n0.466663 0.000000 -0.199989 Ba\n-0.146891 0.000000 -0.643984 C\n0.080228 0.000000 0.243972 C\n",
"nsites": 3,
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"volume": 82.32378692509093,
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"formula_full": "Ba1 C2",
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"spacegroup": 10
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]
}