# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7b2bc77-22be-4fe6-b478-79ed3f78c711/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 BaTi4O9 / Pmmn (59) / materials id 3175](https://mdr.nims.go.jp/datasets/f7ffacfc-15d6-4624-9b77-e26d85e4c983) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.783589640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.543433629999999, 0.000000000000000 ] # b - 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symbol: Ti # 85 coordinates: [ 0.000000000000000, 0.878129750000000, 0.373505230000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.500000000000000, 0.878129750000000, 0.373505230000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.000000000000000, 0.878129750000000, 0.873505230000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.500000000000000, 0.878129750000000, 0.873505230000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.250000000000000, 0.287992590000000, 0.403465435000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 90 coordinates: [ 0.750000000000000, 0.287992590000000, 0.403465435000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 91 coordinates: [ 0.250000000000000, 0.287992590000000, 0.903465435000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 92 coordinates: [ 0.750000000000000, 0.287992590000000, 0.903465435000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 93 coordinates: [ 0.000000000000000, 0.212007410000000, 0.096534565000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 94 coordinates: [ 0.500000000000000, 0.212007410000000, 0.096534565000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 95 coordinates: [ 0.000000000000000, 0.212007410000000, 0.596534565000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 96 coordinates: [ 0.500000000000000, 0.212007410000000, 0.596534565000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 97 coordinates: [ 0.250000000000000, 0.712007410000000, 0.403465435000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.750000000000000, 0.712007410000000, 0.403465435000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.250000000000000, 0.712007410000000, 0.903465435000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.750000000000000, 0.712007410000000, 0.903465435000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 101 coordinates: [ 0.000000000000000, 0.787992590000000, 0.096534565000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 102 coordinates: [ 0.500000000000000, 0.787992590000000, 0.096534565000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.787992590000000, 0.596534565000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.787992590000000, 0.596534565000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.355929475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.355929475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.855929475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.855929475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.144070525000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.144070525000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.250000000000000, 0.000000000000000, 0.644070525000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.750000000000000, 0.000000000000000, 0.644070525000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.169678080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.512947250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.029017970000000 ]- # 2 (O) - [ -1.169678080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.512947250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.029017970000000 ]- # 3 (O) - [ -1.302529690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.009786860000000, 1.405106230000000 ] - [ 0.000000000000000, 1.550259190000000, -5.244846380000000 ]- # 4 (O) - [ -1.302529690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.009786860000000, 1.405106230000000 ] - [ 0.000000000000000, 1.550259190000000, -5.244846380000000 ]- # 5 (O) - [ -1.302529690000000, 0.000000000000000, 0.000000000000000 ] - 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