# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78a369ca-e6da-483d-b5f1-7f52eccc1977/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 BaTiOF4 / Pbcm (57) / materials id 16915](https://mdr.nims.go.jp/datasets/b3d90e2c-887d-42c5-a0c0-bafa7581f57d) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.139462330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.698882500000000, 0.000000000000000 ] # b - 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symbol: Ti # 84 coordinates: [ 0.592838505000000, 0.823426160000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.092838505000000, 0.676573840000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.592838505000000, 0.676573840000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.092838505000000, 0.676573840000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.592838505000000, 0.676573840000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.407161495000000, 0.176573840000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 90 coordinates: [ 0.907161495000000, 0.176573840000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 91 coordinates: [ 0.407161495000000, 0.176573840000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 92 coordinates: [ 0.907161495000000, 0.176573840000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 93 coordinates: [ 0.407161495000000, 0.323426160000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 94 coordinates: [ 0.907161495000000, 0.323426160000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 95 coordinates: [ 0.407161495000000, 0.323426160000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 96 coordinates: [ 0.907161495000000, 0.323426160000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.120394920000000, 0.093134930000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.620394920000000, 0.093134930000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.120394920000000, 0.093134930000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.620394920000000, 0.093134930000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.120394920000000, 0.406865070000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.620394920000000, 0.406865070000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.120394920000000, 0.406865070000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.620394920000000, 0.406865070000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.379605080000000, 0.906865070000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.879605080000000, 0.906865070000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.379605080000000, 0.906865070000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.879605080000000, 0.906865070000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.379605080000000, 0.593134930000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.879605080000000, 0.593134930000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.379605080000000, 0.593134930000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.879605080000000, 0.593134930000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.246260570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.932399060000000, -1.168927630000000 ] - [ 0.000000000000000, -2.050832360000000, -4.363788960000000 ]- # 2 (O) - [ -1.246260570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.932399060000001, 1.168927630000000 ] - [ 0.000000000000000, 2.050832360000000, -4.363788960000000 ]- # 3 (O) - [ -1.246260570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.932399060000001, -1.168927630000000 ] - [ 0.000000000000000, -2.050832360000000, -4.363788960000000 ]- # 4 (O) - 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