# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b26140b-327b-43c9-a8aa-854aff0cd3bc/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 MnP4 / C2/c (15) / materials id 571193](https://mdr.nims.go.jp/datasets/7efe5f62-804d-4e83-abd9-ec004aaaea97) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.200133250000000, -2.523223430000000, 0.011979055000000 ] # a - [ 5.200133250000000, 2.523223430000000, 0.011979055000000 ] # b - [ -1.678518900000000, 0.000000000000000, 21.426622139999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.515826660000000, 0.114026060000000, 0.181907300000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.958378060000000, 0.192882320000000, 0.429453090000000 ] mass: 54.938045 - symbol: Mn # 3 coordinates: [ 0.807117680000000, 0.041621940000000, 0.070546910000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.885973940000000, 0.484173340000000, 0.318092700000000 ] mass: 54.938045 - symbol: Mn # 5 coordinates: [ 0.192882320000000, 0.958378060000000, 0.929453090000000 ] mass: 54.938045 - symbol: Mn # 6 coordinates: [ 0.114026060000000, 0.515826660000000, 0.681907300000000 ] mass: 54.938045 - symbol: Mn # 7 coordinates: [ 0.041621940000000, 0.807117680000000, 0.570546910000000 ] mass: 54.938045 - symbol: Mn # 8 coordinates: [ 0.484173340000000, 0.885973940000000, 0.818092700000000 ] mass: 54.938045 - symbol: P # 9 coordinates: [ 0.956452410000000, 0.990907470000000, 0.170350560000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.412339080000000, 0.037009100000000, 0.450676860000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.635373630000000, 0.433060530000000, 0.800094320000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.566939470000000, 0.364626370000000, 0.699905680000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.962990900000000, 0.587660920000000, 0.049323140000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.504428190000000, 0.342293930000000, 0.425943560000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.638342310000000, 0.824236710000000, 0.916267590000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.904724370000000, 0.243059630000000, 0.536164320000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.709967600000000, 0.944229780000000, 0.283543510000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.342293930000000, 0.504428190000000, 0.925943560000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.990907470000000, 0.956452410000000, 0.670350560000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.652616950000000, 0.668626290000000, 0.169228020000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.347383050000000, 0.331373710000000, 0.830771980000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.668626290000000, 0.652616950000000, 0.669228020000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.043547590000000, 0.009092530000000, 0.829649440000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.433060530000000, 0.635373630000000, 0.300094320000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.175763290000000, 0.361657690000000, 0.583732410000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.331373710000000, 0.347383050000000, 0.330771980000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.243059630000000, 0.904724370000000, 0.036164320000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.095275630000000, 0.756940370000000, 0.463835680000000 ] mass: 30.973762 - 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symbol: P # 39 coordinates: [ 0.587660920000000, 0.962990900000000, 0.549323140000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.657706070000000, 0.495571810000000, 0.074056440000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.096134033940553, -0.198159225241500, 0.007530948735089 ] # a* - [ 0.096134033940553, 0.198159225241500, 0.007530948735089 ] # b* - [ -0.000107491966995, 0.000000000000000, 0.046662491463612 ] # c*unit_cell: lattice: - [ 10.400266500000001, 0.000000000000000, 0.023958110000000 ] # a - [ 0.000000000000000, 5.046446860000000, 0.000000000000000 ] # b - [ -1.678518900000000, 0.000000000000000, 21.426622139999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.314926360000000, 0.799099700000000, 0.181907300000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.075630190000000, 0.117252130000000, 0.429453090000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.424369810000000, 0.617252130000000, 0.070546910000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.185073640000000, 0.299099700000000, 0.318092700000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 5 coordinates: [ 0.075630190000000, 0.882747870000000, 0.929453090000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 6 coordinates: [ 0.314926360000000, 0.200900300000000, 0.681907300000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 7 coordinates: [ 0.424369810000000, 0.382747870000000, 0.570546910000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.185073640000000, 0.700900300000000, 0.818092700000000 ] mass: 54.938045 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.814926360000000, 0.299099700000000, 0.181907300000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 10 coordinates: [ 0.575630190000000, 0.617252130000000, 0.429453090000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 11 coordinates: [ 0.924369810000000, 0.117252130000000, 0.070546910000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 12 coordinates: [ 0.685073640000000, 0.799099700000000, 0.318092700000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 13 coordinates: [ 0.575630190000000, 0.382747870000000, 0.929453090000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 14 coordinates: [ 0.814926360000000, 0.700900300000000, 0.681907300000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 15 coordinates: [ 0.924369810000000, 0.882747870000000, 0.570546910000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 16 coordinates: [ 0.685073640000000, 0.200900300000000, 0.818092700000000 ] mass: 54.938045 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.473679940000000, 0.517227530000000, 0.170350560000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.224674090000000, 0.812335010000000, 0.450676860000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.034217080000000, 0.398843450000000, 0.800094320000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.465782920000000, 0.898843450000000, 0.699905680000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.275325910000000, 0.312335010000000, 0.049323140000000 ] mass: 30.973762 reduced_to: 21 - 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symbol: Mn # 3 coordinates: [ 0.424369810000000, 0.617252130000000, 0.070546910000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.185073640000000, 0.299099700000000, 0.318092700000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 5 coordinates: [ 0.075630190000000, 0.882747870000000, 0.929453090000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 6 coordinates: [ 0.314926360000000, 0.200900300000000, 0.681907300000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 7 coordinates: [ 0.424369810000000, 0.382747870000000, 0.570546910000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.185073640000000, 0.700900300000000, 0.818092700000000 ] mass: 54.938045 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.814926360000000, 0.299099700000000, 0.181907300000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 10 coordinates: [ 0.575630190000000, 0.617252130000000, 0.429453090000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 11 coordinates: [ 0.924369810000000, 0.117252130000000, 0.070546910000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 12 coordinates: [ 0.685073640000000, 0.799099700000000, 0.318092700000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 13 coordinates: [ 0.575630190000000, 0.382747870000000, 0.929453090000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 14 coordinates: [ 0.814926360000000, 0.700900300000000, 0.681907300000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 15 coordinates: [ 0.924369810000000, 0.882747870000000, 0.570546910000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 16 coordinates: [ 0.685073640000000, 0.200900300000000, 0.818092700000000 ] mass: 54.938045 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.473679940000000, 0.517227530000000, 0.170350560000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.224674090000000, 0.812335010000000, 0.450676860000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.034217080000000, 0.398843450000000, 0.800094320000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.465782920000000, 0.898843450000000, 0.699905680000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.275325910000000, 0.312335010000000, 0.049323140000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.423361060000000, 0.918932870000000, 0.425943560000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.231289510000000, 0.592947200000000, 0.916267590000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.073892000000000, 0.169167630000000, 0.536164320000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.327098690000000, 0.617131090000000, 0.283543510000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.423361060000000, 0.081067130000000, 0.925943560000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.473679940000000, 0.482772470000000, 0.670350560000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.160621620000000, 0.508004670000000, 0.169228020000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.339378380000000, 0.991995330000000, 0.830771980000000 ] mass: 30.973762 reduced_to: 29 - 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