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{
"id": "jvasp-26379",
"created_at": "2022-09-04T14:37:38.858187Z",
"updated_at": "2022-09-04T14:37:38.858198Z",
"structure_string": "Ba1 Be1 Si1 O4\n1.0\n4.397436 0.011378 2.480141\n1.447071 4.275221 2.495605\n-0.042806 -0.043090 5.157090\nBa Be Si O\n1 1 1 4\ndirect\n0.033835 0.980266 0.980263 Ba\n0.263230 0.252869 0.252870 Be\n0.514356 0.501534 0.501532 Si\n0.447139 0.376504 0.878875 O\n0.887055 0.322863 0.322866 O\n0.447145 0.878876 0.376503 O\n0.267938 0.436089 0.436088 O\n",
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{
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"created_at": "2022-09-04T14:37:30.082609Z",
"updated_at": "2022-09-04T14:37:30.082636Z",
"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
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"elements": [
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"chemical_system": "Ba-Be-O-Si",
"density": 3.9299755671369394,
"density_atomic": 0.08778560967663594,
"volume": 273.39332822777646,
"volume_molar": 6.860054605968964,
"formula_full": "Ba2 Be4 Si4 O14",
"formula_reduced": "BaBe2Si2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 31
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{
"id": "jvasp-110489",
"created_at": "2022-09-04T14:38:37.403354Z",
"updated_at": "2022-09-04T14:38:37.403373Z",
"structure_string": "Ba2 U1 Be1 O6\n1.0\n5.016807 -0.000000 2.896455\n1.672269 4.729891 2.896455\n0.000000 -0.000000 5.792910\nBa U Be O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.500000 0.500000 0.499999 U\n0.000000 0.000000 0.000000 Be\n0.757476 0.242524 0.242523 O\n0.242524 0.757476 0.757475 O\n0.242524 0.757476 0.242523 O\n0.757476 0.242524 0.757475 O\n0.242524 0.242524 0.757475 O\n0.757477 0.757476 0.242523 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Be-O-U",
"density": 7.4618310122301965,
"density_atomic": 0.07274860878043714,
"volume": 137.4596733551433,
"volume_molar": 8.278015017682945,
"formula_full": "Ba2 U1 Be1 O6",
"formula_reduced": "Ba2UBeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.300206504,
"spacegroup": 225
},
{
"id": "jvasp-63976",
"created_at": "2022-09-04T14:36:02.200979Z",
"updated_at": "2022-09-04T14:36:02.201008Z",
"structure_string": "Ba4 Be1 P1\n1.0\n0.000000 4.872151 4.872151\n4.872151 0.000000 4.872151\n4.872151 4.872151 0.000000\nBa Be P\n4 1 1\ndirect\n0.121251 0.626250 0.626250 Ba\n0.626250 0.626250 0.626250 Ba\n0.626250 0.121251 0.626250 Ba\n0.626250 0.626250 0.121251 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 P\n",
"nsites": 6,
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"elements": [
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"density": 4.230472348441148,
"density_atomic": 0.025939346804898938,
"volume": 231.30883152642966,
"volume_molar": 23.216239041388086,
"formula_full": "Ba4 Be1 P1",
"formula_reduced": "Ba4BeP",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.8303175799999999,
"spacegroup": 216
},
{
"id": "jvasp-64644",
"created_at": "2022-09-04T14:36:16.916383Z",
"updated_at": "2022-09-04T14:36:16.916401Z",
"structure_string": "Ba4 Be1 Pb1\n1.0\n0.000000 5.009561 5.009561\n5.009561 -0.000000 5.009561\n5.009561 5.009561 -0.000000\nBa Be Pb\n4 1 1\ndirect\n0.123332 0.625556 0.625556 Ba\n0.625556 0.625556 0.625556 Ba\n0.625556 0.123332 0.625556 Ba\n0.625556 0.625556 0.123332 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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"volume": 251.43689412962402,
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"formula_full": "Ba4 Be1 Pb1",
"formula_reduced": "Ba4BePb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64012",
"created_at": "2022-09-04T14:38:17.052289Z",
"updated_at": "2022-09-04T14:38:17.052311Z",
"structure_string": "Ba4 Be1 Pd1\n1.0\n0.000000 4.870440 4.870440\n4.870440 0.000000 4.870440\n4.870440 4.870440 0.000000\nBa Be Pd\n4 1 1\ndirect\n0.123949 0.625351 0.625351 Ba\n0.625351 0.625351 0.625351 Ba\n0.625351 0.123949 0.625351 Ba\n0.625351 0.625351 0.123949 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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"elements": [
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"Pd"
],
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"density": 4.777123190311249,
"density_atomic": 0.02596669411796418,
"volume": 231.0652242731624,
"volume_molar": 23.191788421899215,
"formula_full": "Ba4 Be1 Pd1",
"formula_reduced": "Ba4BePd",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66240",
"created_at": "2022-09-04T14:36:20.466321Z",
"updated_at": "2022-09-04T14:36:20.466347Z",
"structure_string": "Ba4 Be1 Pt1\n1.0\n-0.000000 4.801855 4.801855\n4.801855 0.000000 4.801855\n4.801855 4.801855 0.000000\nBa Be Pt\n4 1 1\ndirect\n0.122662 0.625779 0.625779 Ba\n0.625779 0.625779 0.625779 Ba\n0.625779 0.122662 0.625779 Ba\n0.625779 0.625779 0.122662 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 5.64962996058895,
"density_atomic": 0.027095310344059768,
"volume": 221.44053431428617,
"volume_molar": 22.225767793504023,
"formula_full": "Ba4 Be1 Pt1",
"formula_reduced": "Ba4BePt",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7831452299999999,
"spacegroup": 216
},
{
"id": "jvasp-66466",
"created_at": "2022-09-04T14:36:02.339916Z",
"updated_at": "2022-09-04T14:36:02.339945Z",
"structure_string": "Ba4 Be1 Re1\n1.0\n0.000000 4.732970 4.732970\n4.732970 0.000000 4.732970\n4.732970 4.732970 -0.000000\nBa Be Re\n4 1 1\ndirect\n0.123055 0.625649 0.625649 Ba\n0.625649 0.625649 0.625649 Ba\n0.625649 0.123055 0.625649 Ba\n0.625649 0.625649 0.123055 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Re\n",
"nsites": 6,
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"elements": [
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"Be",
"Re"
],
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"density": 5.830400722638778,
"density_atomic": 0.028295671158775952,
"volume": 212.04656946753812,
"volume_molar": 21.282904816810547,
"formula_full": "Ba4 Be1 Re1",
"formula_reduced": "Ba4BeRe",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.703804663333333,
"spacegroup": 216
},
{
"id": "jvasp-66421",
"created_at": "2022-09-04T14:35:52.656338Z",
"updated_at": "2022-09-04T14:35:52.656384Z",
"structure_string": "Ba4 Be1 Rh1\n1.0\n0.000000 4.797842 4.797842\n4.797842 -0.000000 4.797842\n4.797842 4.797842 -0.000000\nBa Be Rh\n4 1 1\ndirect\n0.123424 0.625525 0.625525 Ba\n0.625525 0.625525 0.625525 Ba\n0.625525 0.123424 0.625525 Ba\n0.625525 0.625525 0.123424 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"Rh"
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"density": 4.9708537907503505,
"density_atomic": 0.027163356219085714,
"volume": 220.88581218046377,
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"formula_full": "Ba4 Be1 Rh1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66118",
"created_at": "2022-09-04T14:36:12.725821Z",
"updated_at": "2022-09-04T14:36:12.725841Z",
"structure_string": "Ba4 Be1 Ru1\n1.0\n-0.000000 4.785034 4.785034\n4.785034 0.000000 4.785034\n4.785034 4.785034 0.000000\nBa Be Ru\n4 1 1\ndirect\n0.123572 0.625476 0.625476 Ba\n0.625476 0.625476 0.625476 Ba\n0.625476 0.123572 0.625476 Ba\n0.625476 0.625476 0.123572 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Ru\n",
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"density_atomic": 0.02738206333971157,
"volume": 219.1215441130888,
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"formula_full": "Ba4 Be1 Ru1",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-64299",
"created_at": "2022-09-04T14:36:14.726485Z",
"updated_at": "2022-09-04T14:36:14.726520Z",
"structure_string": "Ba4 Be1 Sb1\n1.0\n-0.000000 4.965779 4.965779\n4.965779 -0.000000 4.965779\n4.965779 4.965779 -0.000000\nBa Be Sb\n4 1 1\ndirect\n0.121645 0.626119 0.626119 Ba\n0.626119 0.626119 0.626119 Ba\n0.626119 0.121645 0.626119 Ba\n0.626119 0.626119 0.121645 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Sb\n",
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"density_atomic": 0.02449960554498892,
"volume": 244.9019021543889,
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"formula_full": "Ba4 Be1 Sb1",
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{
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"created_at": "2022-09-04T14:36:15.936560Z",
"updated_at": "2022-09-04T14:36:15.936588Z",
"structure_string": "Ba4 Sc1 Be1\n1.0\n0.000000 5.056242 5.056242\n5.056242 0.000000 5.056242\n5.056242 5.056242 -0.000000\nBa Sc Be\n4 1 1\ndirect\n0.126331 0.624556 0.624556 Ba\n0.624556 0.624556 0.624556 Ba\n0.624556 0.126331 0.624556 Ba\n0.624556 0.624556 0.126331 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Be\n",
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}