# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c22453b-43e5-410b-bb8f-774478cc6285/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 BaLa2O4 / Cmcm (63) / materials id 752726](https://mdr.nims.go.jp/datasets/e9c70204-edc3-431d-946a-aca98f385d20) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 96 coordinates: [ 0.750000000000000, 0.262166750000000, 0.604829400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.262166750000000, 0.895170600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.250000000000000, 0.262166750000000, 0.895170600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.500000000000000, 0.262166750000000, 0.895170600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.262166750000000, 0.895170600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.125000000000000, 0.042506680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.375000000000000, 0.042506680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.625000000000000, 0.042506680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.875000000000000, 0.042506680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.125000000000000, 0.237833250000000, 0.395170600000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.375000000000000, 0.237833250000000, 0.395170600000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.625000000000000, 0.237833250000000, 0.395170600000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.875000000000000, 0.237833250000000, 0.395170600000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.125000000000000, 0.237833250000000, 0.104829400000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.375000000000000, 0.237833250000000, 0.104829400000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.625000000000000, 0.237833250000000, 0.104829400000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.875000000000000, 0.237833250000000, 0.104829400000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.794803610000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.757637110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.412512340000000 ]- # 2 (Ba) - [ 2.794803610000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.757637110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.412512340000000 ]- # 3 (La) - [ 4.228321430000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.130049120000000, -0.465945090000000 ] - [ 0.000000000000000, -0.552922110000000, 3.822070580000001 ]- # 4 (La) - [ 4.228321430000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.130049120000000, 0.465945090000000 ] - [ -0.000000000000000, 0.552922110000000, 3.822070580000001 ]- # 5 (La) - [ 4.228321430000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.130049120000000, -0.465945090000000 ] - [ 0.000000000000000, -0.552922110000000, 3.822070580000001 ]- # 6 (La) - [ 4.228321430000000, -0.000000000000000, 0.000000000000000 ] - 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