# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8eb0f9bc-b14d-4994-b739-c866007ddba4/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 Ba4As2O / I4/mmm (139) / materials id 8300](https://mdr.nims.go.jp/datasets/d66366bd-d007-43d3-b326-ab6a90ac5c4b) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.194215241165737, 0.000000000000000, 0.058254630012603 ] # b* - [ 0.194215241165737, 0.194215241165737, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.148926490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.148926490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.166017530000001 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.135494620000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.364505380000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.635494620000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864505380000000 ] mass: 74.921600 reduced_to: 4 - 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symbol: Ba # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.503545000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.503545000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.001856770000000 ]- # 2 (As) - [ -5.259028250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.259028250000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.810271170000000 ]- # 3 (As) - [ -5.259028250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.259028250000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.810271170000000 ]- # 4 (Ba) - [ 3.639276640000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.639276640000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.732575780000000 ]- # 5 (Ba) - [ 3.639276640000001, -0.000000000000000, -0.000000000000000 ] - 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