# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03454c61-4d5a-4ca2-bf5c-d78836581222/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 Ti3(BiO3)4 / Pc (7) / materials id 723064](https://mdr.nims.go.jp/datasets/f999e8cb-7a39-4771-95b4-0bc42b2344b8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 16.679917410000002, 0.000000000000000, -0.020167550000000 ] # a - [ 0.000000000000000, 5.394444870000000, 0.000000000000000 ] # b - [ -0.877121120000000, 0.000000000000000, 5.356004390000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.996206190000000, 0.246595940000000, 0.948745050000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.996206190000000, 0.753404060000000, 0.448745050000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.743557160000000, 0.245736820000000, 0.813449070000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.743557160000000, 0.754263180000000, 0.313449070000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.255352400000000, 0.249586130000000, 0.071996750000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.255352400000000, 0.750413870000000, 0.571996750000000 ] mass: 47.867000 - symbol: Bi # 7 coordinates: [ 0.867553050000000, 0.745873020000000, 0.919405100000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.867553050000000, 0.254126980000000, 0.419405100000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.579056550000000, 0.728458810000000, 0.797049210000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.579056550000000, 0.271541190000000, 0.297049210000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.131691390000000, 0.746754890000000, 0.052908520000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.131691390000000, 0.253245110000000, 0.552908520000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.423590960000000, 0.769889840000000, 0.215124770000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.423590960000000, 0.230110160000000, 0.715124770000000 ] mass: 208.980400 - symbol: O # 15 coordinates: [ 0.976460930000000, 0.533297890000000, 0.692752000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.976460930000000, 0.466702110000000, 0.192752000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.498159900000000, 0.494399070000000, 0.987222240000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.498159900000000, 0.505600930000000, 0.487222240000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.879198090000000, 0.174814090000000, 0.843272040000000 ] mass: 15.999400 - 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symbol: Bi # 7 coordinates: [ 0.867553050000000, 0.745873020000000, 0.919405100000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.867553050000000, 0.254126980000000, 0.419405100000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.579056550000000, 0.728458810000000, 0.797049210000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.579056550000000, 0.271541190000000, 0.297049210000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.131691390000000, 0.746754890000000, 0.052908520000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.131691390000000, 0.253245110000000, 0.552908520000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.423590960000000, 0.769889840000000, 0.215124770000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.423590960000000, 0.230110160000000, 0.715124770000000 ] mass: 208.980400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.976460930000000, 0.533297890000000, 0.692752000000000 ] mass: 15.999400 reduced_to: 15 - 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symbol: O # 34 coordinates: [ 0.360527650000000, 0.807130850000000, 0.621754760000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.218415130000000, 0.979937440000000, 0.808896970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.218415130000000, 0.020062560000000, 0.308896970000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.244414240000000, 0.460515400000000, 0.765060540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.244414240000000, 0.539484600000000, 0.265060540000000 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 16.679917410000002, 0.000000000000000, -0.020167550000000 ] # a - [ 0.000000000000000, 10.788889740000000, 0.000000000000000 ] # b - [ -0.877121120000000, 0.000000000000000, 5.356004390000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.996206190000000, 0.123297970000000, 0.948745050000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.996206190000000, 0.623297970000000, 0.948745050000000 ] mass: 47.867000 reduced_to: 1 - 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