# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c1232c3-44b7-4f91-80e4-92982f769abb/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 BaAlF5 / P2_12_12_1 (19) / materials id 4376](https://mdr.nims.go.jp/datasets/5c32ca0d-0c69-43a1-b7b3-3b7a4d823e02) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.927614750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.597598530000000, 0.000000000000000 ] # b - 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symbol: Ba # 102 coordinates: [ 0.636271575000000, 0.079360040000000, 0.657013710000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.136271575000000, 0.579360040000000, 0.657013710000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.636271575000000, 0.579360040000000, 0.657013710000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.113728425000000, 0.420639960000000, 0.157013710000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.613728425000000, 0.420639960000000, 0.157013710000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.113728425000000, 0.920639960000000, 0.157013710000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.613728425000000, 0.920639960000000, 0.157013710000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.363728425000000, 0.329360040000000, 0.842986290000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.863728425000000, 0.329360040000000, 0.842986290000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.363728425000000, 0.829360040000000, 0.842986290000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.863728425000000, 0.829360040000000, 0.842986290000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.129257920000000, -0.205936960000000, 0.345205270000000 ] - [ -0.213500900000000, -0.911375940000000, 0.087708880000000 ] - [ 0.351830580000000, 0.084663630000000, -1.179791430000000 ]- # 2 (F) - [ -1.129257920000000, 0.205936960000000, -0.345205270000000 ] - [ 0.213500900000000, -0.911375940000000, 0.087708880000000 ] - [ -0.351830580000000, 0.084663630000000, -1.179791430000000 ]- # 3 (F) - [ -1.129257920000000, 0.205936960000000, 0.345205270000000 ] - [ 0.213500900000000, -0.911375940000000, -0.087708880000000 ] - [ 0.351830580000000, -0.084663630000000, -1.179791430000000 ]- # 4 (F) - [ -1.129257920000000, -0.205936960000000, -0.345205270000000 ] - [ -0.213500900000000, -0.911375940000000, -0.087708880000000 ] - [ -0.351830580000000, -0.084663630000000, -1.179791430000000 ]- # 5 (F) - [ -1.050534120000000, 0.019202280000000, -0.046198110000000 ] - [ 0.010651330000000, -1.203707440000000, 0.006883810000000 ] - [ -0.068778600000000, -0.011107710000000, -1.084705370000000 ]- # 6 (F) - [ -1.050534120000000, -0.019202280000000, 0.046198110000000 ] - [ -0.010651330000000, -1.203707440000000, 0.006883810000000 ] - [ 0.068778600000000, -0.011107710000000, -1.084705370000000 ]- # 7 (F) - [ -1.050534120000000, -0.019202280000000, -0.046198110000000 ] - [ -0.010651330000000, -1.203707440000000, -0.006883810000000 ] - [ -0.068778600000000, 0.011107710000000, -1.084705370000000 ]- # 8 (F) - [ -1.050534120000000, 0.019202280000000, 0.046198110000000 ] - [ 0.010651330000000, -1.203707440000000, -0.006883810000000 ] - [ 0.068778600000000, 0.011107710000000, -1.084705370000000 ]- # 9 (F) - [ -0.907233810000000, -0.174028390000000, -0.173262000000000 ] - [ -0.185401650000000, -1.074210050000000, 0.056917790000000 ] - [ -0.195238710000000, 0.059239610000000, -1.305319490000000 ]- # 10 (F) - [ -0.907233810000000, 0.174028390000000, 0.173262000000000 ] - [ 0.185401650000000, -1.074210050000000, 0.056917790000000 ] - [ 0.195238710000000, 0.059239610000000, -1.305319490000000 ]- # 11 (F) - [ -0.907233810000000, 0.174028390000000, -0.173262000000000 ] - [ 0.185401650000000, -1.074210050000000, -0.056917790000000 ] - [ -0.195238710000000, -0.059239610000000, -1.305319490000000 ]- # 12 (F) - [ -0.907233810000000, -0.174028390000000, 0.173262000000000 ] - [ -0.185401650000000, -1.074210050000000, -0.056917790000000 ] - [ 0.195238710000000, -0.059239610000000, -1.305319490000000 ]- # 13 (F) - [ -1.129511030000000, 0.321906020000000, 0.043102850000000 ] - [ 0.323625230000000, -1.101965790000000, -0.026753340000000 ] - [ 0.054068030000000, -0.030901380000000, -1.132460440000000 ]- # 14 (F) - 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[ 2.775444760000000, 0.072315930000000, 0.075281500000000 ] - [ -0.003146480000000, 2.800078490000000, 0.042049100000000 ] - [ -0.050035640000000, 0.023621340000000, 2.940400650000000 ]- # 25 (Ba) - [ 2.622187430000000, -0.022747060000000, 0.022436030000000 ] - [ -0.012606900000000, 2.652579160000000, -0.036177780000000 ] - [ 0.002208620000000, -0.028935420000000, 2.712432430000000 ]- # 26 (Ba) - [ 2.622187430000000, 0.022747060000000, -0.022436030000000 ] - [ 0.012606900000000, 2.652579160000000, -0.036177780000000 ] - [ -0.002208620000000, -0.028935420000000, 2.712432430000000 ]- # 27 (Ba) - [ 2.622187430000000, 0.022747060000000, 0.022436030000000 ] - [ 0.012606900000000, 2.652579160000000, 0.036177780000000 ] - [ 0.002208620000000, 0.028935420000000, 2.712432430000000 ]- # 28 (Ba) - [ 2.622187430000000, -0.022747060000000, -0.022436030000000 ] - [ -0.012606900000000, 2.652579160000000, 0.036177780000000 ] - [ -0.002208620000000, 0.028935420000000, 2.712432430000000 ]dielectric_constant: - 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