# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b15fd75-24f2-4545-a98e-fcbb2f9870db/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 Li2MgTi3O8 / P2_13 (198) / materials id 774752](https://mdr.nims.go.jp/datasets/f872a5c1-7dc8-4d93-b250-7c8c0bf968cc) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.352153800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.352153800000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.752434370000000, 0.752434370000000, 0.752434370000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.247565630000000, 0.252434370000000, 0.747565630000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.252434370000000, 0.747565630000000, 0.247565630000000 ] mass: 24.305000 - symbol: Ti # 13 coordinates: [ 0.620137110000000, 0.126756780000000, 0.633980960000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.626756780000000, 0.866019040000000, 0.379862890000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.633980960000000, 0.620137110000000, 0.126756780000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.866019040000000, 0.379862890000000, 0.626756780000000 ] mass: 47.867000 - symbol: Ti # 17 coordinates: [ 0.873243220000000, 0.133980960000000, 0.879862890000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.879862890000000, 0.873243220000000, 0.133980960000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.120137110000000, 0.373243220000000, 0.366019040000000 ] mass: 47.867000 - 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symbol: Li # 5 coordinates: [ 0.002456220000000, 0.502456220000000, 0.997543780000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.124031020000000, 0.124031020000000, 0.124031020000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.375968980000000, 0.875968980000000, 0.624031020000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.497543780000000, 0.497543780000000, 0.497543780000000 ] mass: 6.941000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.747565630000000, 0.247565630000000, 0.252434370000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.752434370000000, 0.752434370000000, 0.752434370000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.247565630000000, 0.252434370000000, 0.747565630000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.252434370000000, 0.747565630000000, 0.247565630000000 ] mass: 24.305000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.620137110000000, 0.126756780000000, 0.633980960000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.626756780000000, 0.866019040000000, 0.379862890000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.633980960000000, 0.620137110000000, 0.126756780000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.866019040000000, 0.379862890000000, 0.626756780000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.873243220000000, 0.133980960000000, 0.879862890000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.879862890000000, 0.873243220000000, 0.133980960000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.120137110000000, 0.373243220000000, 0.366019040000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.126756780000000, 0.633980960000000, 0.620137110000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.133980960000000, 0.879862890000000, 0.873243220000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.366019040000000, 0.120137110000000, 0.373243220000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.373243220000000, 0.366019040000000, 0.120137110000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.379862890000000, 0.626756780000000, 0.866019040000000 ] mass: 47.867000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.607128090000000, 0.627100970000000, 0.889612790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.611897760000000, 0.111897760000000, 0.388102240000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.610387210000000, 0.392871910000000, 0.127100970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.622378380000000, 0.643636210000000, 0.358757650000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.627100970000000, 0.889612790000000, 0.607128090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.641242350000000, 0.122378380000000, 0.856363790000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.638285910000000, 0.861714090000000, 0.138285910000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.643636210000000, 0.358757650000000, 0.622378380000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.856363790000000, 0.641242350000000, 0.122378380000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.861714090000000, 0.138285910000000, 0.638285910000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.858757650000000, 0.877621620000000, 0.356363790000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.872899030000000, 0.110387210000000, 0.107128090000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.877621620000000, 0.356363790000000, 0.858757650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.889612790000000, 0.607128090000000, 0.627100970000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.888102240000000, 0.888102240000000, 0.888102240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.892871910000000, 0.372899030000000, 0.389612790000000 ] mass: 15.999400 reduced_to: 40 - 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