# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b2fb59d-fbf9-402b-acea-0d237fbc5d01/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for SrLiBO3 / P2_1/c (14) / materials id 10814](https://mdr.nims.go.jp/datasets/c175c7a2-29ec-4249-a079-2e66ab892c7f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.481598290000000, 0.000000000000000, 0.037339390000000 ] # a - [ 0.000000000000000, 6.659960460000000, 0.000000000000000 ] # b - [ -4.245805400000000, 0.000000000000000, 6.435550130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.408093390000000, 0.906099130000000, 0.806673770000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.591906610000000, 0.406099130000000, 0.693326230000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.591906610000000, 0.093900870000000, 0.193326230000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.408093390000000, 0.593900870000000, 0.306673770000000 ] mass: 6.941000 - symbol: B # 5 coordinates: [ 0.738364580000000, 0.368014600000000, 0.426147820000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.261635420000000, 0.868014600000000, 0.073852180000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.261635420000000, 0.631985400000000, 0.573852180000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.738364580000000, 0.131985400000000, 0.926147820000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.438402240000000, 0.607115770000000, 0.784462120000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.111121440000000, 0.700973990000000, 0.006071290000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.888878560000000, 0.299026010000000, 0.993928710000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.111121440000000, 0.799026010000000, 0.506071290000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.757233400000000, 0.511992470000000, 0.563844350000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.242766600000000, 0.011992470000000, 0.936155650000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.242766600000000, 0.488007530000000, 0.436155650000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.757233400000000, 0.988007530000000, 0.063844350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.561597760000000, 0.392884230000000, 0.215537880000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.438402240000000, 0.892884230000000, 0.284462120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.888878560000000, 0.200973990000000, 0.493928710000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.561597760000000, 0.107115770000000, 0.715537880000000 ] mass: 15.999400 - symbol: Sr # 21 coordinates: [ 0.835134270000000, 0.621760290000000, 0.132960770000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.164865730000000, 0.121760290000000, 0.367039230000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.164865730000000, 0.378239710000000, 0.867039230000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.835134270000000, 0.878239710000000, 0.632960770000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.153698776359433, 0.000000000000000, 0.101401602265240 ] # a* - [ 0.000000000000000, 0.150151041587415, 0.000000000000000 ] # b* - [ -0.000891768137467, 0.000000000000000, 0.154798534065089 ] # c*unit_cell: lattice: - [ 6.481598290000000, 0.000000000000000, 0.037339390000000 ] # a - [ 0.000000000000000, 6.659960460000000, 0.000000000000000 ] # b - [ -4.245805400000000, 0.000000000000000, 6.435550130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.408093390000000, 0.906099130000000, 0.806673770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.591906610000000, 0.406099130000000, 0.693326230000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.591906610000000, 0.093900870000000, 0.193326230000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.408093390000000, 0.593900870000000, 0.306673770000000 ] mass: 6.941000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.738364580000000, 0.368014600000000, 0.426147820000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.261635420000000, 0.868014600000000, 0.073852180000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.261635420000000, 0.631985400000000, 0.573852180000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.738364580000000, 0.131985400000000, 0.926147820000000 ] mass: 10.811000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.438402240000000, 0.607115770000000, 0.784462120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.111121440000000, 0.700973990000000, 0.006071290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.888878560000000, 0.299026010000000, 0.993928710000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.111121440000000, 0.799026010000000, 0.506071290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.757233400000000, 0.511992470000000, 0.563844350000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.242766600000000, 0.011992470000000, 0.936155650000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.242766600000000, 0.488007530000000, 0.436155650000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.757233400000000, 0.988007530000000, 0.063844350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.561597760000000, 0.392884230000000, 0.215537880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.438402240000000, 0.892884230000000, 0.284462120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.888878560000000, 0.200973990000000, 0.493928710000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.561597760000000, 0.107115770000000, 0.715537880000000 ] mass: 15.999400 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.835134270000000, 0.621760290000000, 0.132960770000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.164865730000000, 0.121760290000000, 0.367039230000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.164865730000000, 0.378239710000000, 0.867039230000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.835134270000000, 0.878239710000000, 0.632960770000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 12.963196580000000, 0.000000000000000, 0.074678780000000 ] # a - [ 0.000000000000000, 13.319920919999999, 0.000000000000000 ] # b - [ -4.245805400000000, 0.000000000000000, 6.435550130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.204046695000000, 0.453049565000000, 0.806673770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.704046695000000, 0.453049565000000, 0.806673770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.204046695000000, 0.953049565000000, 0.806673770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.704046695000000, 0.953049565000000, 0.806673770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.295953305000000, 0.203049565000000, 0.693326230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.795953305000000, 0.203049565000000, 0.693326230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.295953305000000, 0.703049565000000, 0.693326230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.795953305000000, 0.703049565000000, 0.693326230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.295953305000000, 0.046950435000000, 0.193326230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.795953305000000, 0.046950435000000, 0.193326230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.295953305000000, 0.546950435000000, 0.193326230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.795953305000000, 0.546950435000000, 0.193326230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.204046695000000, 0.296950435000000, 0.306673770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.704046695000000, 0.296950435000000, 0.306673770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.204046695000000, 0.796950435000000, 0.306673770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.704046695000000, 0.796950435000000, 0.306673770000000 ] mass: 6.941000 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.369182290000000, 0.184007300000000, 0.426147820000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.869182290000000, 0.184007300000000, 0.426147820000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.369182290000000, 0.684007300000000, 0.426147820000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.869182290000000, 0.684007300000000, 0.426147820000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.130817710000000, 0.434007300000000, 0.073852180000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.630817710000000, 0.434007300000000, 0.073852180000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.130817710000000, 0.934007300000000, 0.073852180000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.630817710000000, 0.934007300000000, 0.073852180000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.130817710000000, 0.315992700000000, 0.573852180000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.630817710000000, 0.315992700000000, 0.573852180000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.130817710000000, 0.815992700000000, 0.573852180000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.630817710000000, 0.815992700000000, 0.573852180000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.369182290000000, 0.065992700000000, 0.926147820000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.869182290000000, 0.065992700000000, 0.926147820000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.369182290000000, 0.565992700000000, 0.926147820000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.869182290000000, 0.565992700000000, 0.926147820000000 ] mass: 10.811000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.219201120000000, 0.303557885000000, 0.784462120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.719201120000000, 0.303557885000000, 0.784462120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.219201120000000, 0.803557885000000, 0.784462120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.719201120000000, 0.803557885000000, 0.784462120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.055560720000000, 0.350486995000000, 0.006071290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.555560720000000, 0.350486995000000, 0.006071290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.055560720000000, 0.850486995000000, 0.006071290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.555560720000000, 0.850486995000000, 0.006071290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.444439280000000, 0.149513005000000, 0.993928710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.944439280000000, 0.149513005000000, 0.993928710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.444439280000000, 0.649513005000000, 0.993928710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.944439280000000, 0.649513005000000, 0.993928710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.055560720000000, 0.399513005000000, 0.506071290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.555560720000000, 0.399513005000000, 0.506071290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.055560720000000, 0.899513005000000, 0.506071290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.555560720000000, 0.899513005000000, 0.506071290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.378616700000000, 0.255996235000000, 0.563844350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.878616700000000, 0.255996235000000, 0.563844350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.378616700000000, 0.755996235000000, 0.563844350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.878616700000000, 0.755996235000000, 0.563844350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.121383300000000, 0.005996235000000, 0.936155650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.621383300000000, 0.005996235000000, 0.936155650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.121383300000000, 0.505996235000000, 0.936155650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.621383300000000, 0.505996235000000, 0.936155650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.121383300000000, 0.244003765000000, 0.436155650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.621383300000000, 0.244003765000000, 0.436155650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.121383300000000, 0.744003765000000, 0.436155650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.621383300000000, 0.744003765000000, 0.436155650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.378616700000000, 0.494003765000000, 0.063844350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.878616700000000, 0.494003765000000, 0.063844350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.378616700000000, 0.994003765000000, 0.063844350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.878616700000000, 0.994003765000000, 0.063844350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.280798880000000, 0.196442115000000, 0.215537880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.780798880000000, 0.196442115000000, 0.215537880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.280798880000000, 0.696442115000000, 0.215537880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.780798880000000, 0.696442115000000, 0.215537880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.219201120000000, 0.446442115000000, 0.284462120000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.719201120000000, 0.446442115000000, 0.284462120000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.219201120000000, 0.946442115000000, 0.284462120000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.719201120000000, 0.946442115000000, 0.284462120000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.444439280000000, 0.100486995000000, 0.493928710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.944439280000000, 0.100486995000000, 0.493928710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.444439280000000, 0.600486995000000, 0.493928710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.944439280000000, 0.600486995000000, 0.493928710000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.280798880000000, 0.053557885000000, 0.715537880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.780798880000000, 0.053557885000000, 0.715537880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.280798880000000, 0.553557885000000, 0.715537880000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.780798880000000, 0.553557885000000, 0.715537880000000 ] mass: 15.999400 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.417567135000000, 0.310880145000000, 0.132960770000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.917567135000000, 0.310880145000000, 0.132960770000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.417567135000000, 0.810880145000000, 0.132960770000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.917567135000000, 0.810880145000000, 0.132960770000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.082432865000000, 0.060880145000000, 0.367039230000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.582432865000000, 0.060880145000000, 0.367039230000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.082432865000000, 0.560880145000000, 0.367039230000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.582432865000000, 0.560880145000000, 0.367039230000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.082432865000000, 0.189119855000000, 0.867039230000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.582432865000000, 0.189119855000000, 0.867039230000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.082432865000000, 0.689119855000000, 0.867039230000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.582432865000000, 0.689119855000000, 0.867039230000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.417567135000000, 0.439119855000000, 0.632960770000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.917567135000000, 0.439119855000000, 0.632960770000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.417567135000000, 0.939119855000000, 0.632960770000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.917567135000000, 0.939119855000000, 0.632960770000000 ] mass: 87.620000 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.021829150000000, 0.092830510000000, 0.043070930000000 ] - [ 0.099900290000000, 0.945653470000000, 0.152097970000000 ] - [ 0.027260810000000, 0.150740970000000, 0.979591810000000 ]- # 2 (Li) - [ 1.021829150000000, -0.092830510000000, 0.043070930000000 ] - [ -0.099900290000000, 0.945653470000000, -0.152097970000000 ] - [ 0.027260810000000, -0.150740970000000, 0.979591810000000 ]- # 3 (Li) - [ 1.021829150000000, 0.092830510000000, 0.043070930000000 ] - [ 0.099900290000000, 0.945653470000000, 0.152097970000000 ] - [ 0.027260810000000, 0.150740970000000, 0.979591810000000 ]- # 4 (Li) - [ 1.021829150000000, -0.092830510000000, 0.043070930000000 ] - [ -0.099900290000000, 0.945653470000000, -0.152097970000000 ] - [ 0.027260810000000, -0.150740970000000, 0.979591810000000 ]- # 5 (B) - [ 0.953260730000000, -0.889503560000000, 0.233027040000000 ] - [ -0.967297070000000, 2.063986460000000, 0.098212580000000 ] - [ 0.179345340000000, 0.089354460000000, 2.621092290000000 ]- # 6 (B) - [ 0.953260730000000, 0.889503560000000, 0.233027040000000 ] - [ 0.967297070000000, 2.063986460000000, -0.098212580000000 ] - [ 0.179345340000000, -0.089354460000000, 2.621092290000000 ]- # 7 (B) - [ 0.953260730000000, -0.889503560000000, 0.233027040000000 ] - [ -0.967297070000000, 2.063986460000000, 0.098212580000000 ] - [ 0.179345340000000, 0.089354460000000, 2.621092290000000 ]- # 8 (B) - [ 0.953260730000000, 0.889503560000000, 0.233027040000000 ] - [ 0.967297070000000, 2.063986460000000, -0.098212580000000 ] - [ 0.179345340000000, -0.089354460000000, 2.621092290000000 ]- # 9 (O) - [ -1.383675750000000, 0.041701670000000, -0.350295380000000 ] - [ 0.088320680000000, -1.403993010000000, 0.112406990000000 ] - [ -0.303690430000000, 0.116695570000000, -2.563980570000000 ]- # 10 (O) - [ -1.578604450000000, -0.448472930000000, -0.072845890000000 ] - [ -0.444409080000000, -2.180309870000000, -0.224929810000000 ] - [ -0.093605500000000, -0.224034390000000, -1.677942630000000 ]- # 11 (O) - [ -1.578604450000000, -0.448472930000000, -0.072845890000000 ] - [ -0.444409080000000, -2.180309870000000, -0.224929810000000 ] - [ -0.093605500000000, -0.224034390000000, -1.677942630000000 ]- # 12 (O) - [ -1.578604450000000, 0.448472930000000, -0.072845890000000 ] - [ 0.444409080000000, -2.180309870000000, 0.224929810000000 ] - [ -0.093605500000000, 0.224034390000000, -1.677942630000000 ]- # 13 (O) - [ -1.387292780000000, 0.306553590000000, 0.054872960000000 ] - [ 0.346520260000000, -2.015862240000000, -0.398504930000000 ] - [ 0.050647800000000, -0.405015610000000, -1.931278700000000 ]- # 14 (O) - [ -1.387292780000000, -0.306553590000000, 0.054872960000000 ] - [ -0.346520260000000, -2.015862240000000, 0.398504930000000 ] - [ 0.050647800000000, 0.405015610000000, -1.931278700000000 ]- # 15 (O) - [ -1.387292780000000, 0.306553590000000, 0.054872960000000 ] - [ 0.346520260000000, -2.015862240000000, -0.398504930000000 ] - [ 0.050647800000000, -0.405015610000000, -1.931278700000000 ]- # 16 (O) - [ -1.387292780000000, -0.306553590000000, 0.054872960000000 ] - [ -0.346520260000000, -2.015862240000000, 0.398504930000000 ] - [ 0.050647800000000, 0.405015610000000, -1.931278700000000 ]- # 17 (O) - [ -1.383675750000000, 0.041701670000000, -0.350295380000000 ] - [ 0.088320680000000, -1.403993010000000, 0.112406990000000 ] - [ -0.303690430000000, 0.116695570000000, -2.563980570000000 ]- # 18 (O) - [ -1.383675750000000, -0.041701670000000, -0.350295380000000 ] - [ -0.088320680000000, -1.403993010000000, -0.112406990000000 ] - [ -0.303690430000000, -0.116695570000000, -2.563980570000000 ]- # 19 (O) - [ -1.578604450000000, 0.448472930000000, -0.072845890000000 ] - [ 0.444409080000000, -2.180309870000000, 0.224929810000000 ] - [ -0.093605500000000, 0.224034390000000, -1.677942630000000 ]- # 20 (O) - [ -1.383675750000000, -0.041701670000000, -0.350295380000000 ] - [ -0.088320680000000, -1.403993010000000, -0.112406990000000 ] - [ -0.303690430000000, -0.116695570000000, -2.563980570000000 ]- # 21 (Sr) - [ 2.374483110000000, 0.127955720000000, 0.092170350000000 ] - [ 0.066554460000000, 2.590525200000000, -0.017591100000000 ] - [ 0.140041980000000, -0.063925720000000, 2.572517800000000 ]- # 22 (Sr) - [ 2.374483110000000, -0.127955720000000, 0.092170350000000 ] - [ -0.066554460000000, 2.590525200000000, 0.017591100000000 ] - [ 0.140041980000000, 0.063925720000000, 2.572517800000000 ]- # 23 (Sr) - [ 2.374483110000000, 0.127955720000000, 0.092170350000000 ] - [ 0.066554460000000, 2.590525200000000, -0.017591100000000 ] - [ 0.140041980000000, -0.063925720000000, 2.572517800000000 ]- # 24 (Sr) - 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