# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d126628b-4077-4f29-b370-59d0d8d2e641/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 Sn2ClF3 / P2_13 (198) / materials id 29252](https://mdr.nims.go.jp/datasets/8afb86c1-cd12-4800-8746-26435d0ca160)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.707146700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.707146700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.707146700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.382003880000000,  0.872716220000000,  0.372337410000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.117996120000000,  0.127283780000000,  0.872337410000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.617996120000000,  0.372716220000000,  0.127662590000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.882003880000000,  0.627283780000000,  0.627662590000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.127662590000000,  0.617996120000000,  0.372716220000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.372337410000000,  0.382003880000000,  0.872716220000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.872337410000000,  0.117996120000000,  0.127283780000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.627283780000000,  0.627662590000000,  0.882003880000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.127283780000000,  0.872337410000000,  0.117996120000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.372716220000000,  0.127662590000000,  0.617996120000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.872716220000000,  0.372337410000000,  0.382003880000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.627662590000000,  0.882003880000000,  0.627283780000000 ]    mass: 18.998403  - symbol: Cl # 13    coordinates: [  0.493397410000000,  0.493397410000000,  0.493397410000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.506602590000000,  0.993397410000000,  0.006602590000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.006602590000000,  0.506602590000000,  0.993397410000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.993397410000000,  0.006602590000000,  0.506602590000000 ]    mass: 35.453000  - symbol: Sn # 17    coordinates: [  0.351745790000000,  0.851745790000000,  0.648254210000000 ]    mass: 118.710000  - symbol: Sn # 18    coordinates: [  0.851745790000000,  0.648254210000000,  0.351745790000000 ]    mass: 118.710000  - symbol: Sn # 19    coordinates: [  0.648254210000000,  0.351745790000000,  0.851745790000000 ]    mass: 118.710000  - symbol: Sn # 20    coordinates: [  0.148254210000000,  0.148254210000000,  0.148254210000000 ]    mass: 118.710000  - symbol: Sn # 21    coordinates: [  0.324057190000000,  0.675942810000000,  0.175942810000000 ]    mass: 118.710000  - symbol: Sn # 22    coordinates: [  0.175942810000000,  0.324057190000000,  0.675942810000000 ]    mass: 118.710000  - symbol: Sn # 23    coordinates: [  0.675942810000000,  0.175942810000000,  0.324057190000000 ]    mass: 118.710000  - symbol: Sn # 24    coordinates: [  0.824057190000000,  0.824057190000000,  0.824057190000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.129749703609508,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.129749703609508,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129749703609508 ] # c*unit_cell:  lattice:  - [     7.707146700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.707146700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.707146700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.382003880000000,  0.872716220000000,  0.372337410000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.117996120000000,  0.127283780000000,  0.872337410000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.617996120000000,  0.372716220000000,  0.127662590000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.882003880000000,  0.627283780000000,  0.627662590000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.127662590000000,  0.617996120000000,  0.372716220000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.372337410000000,  0.382003880000000,  0.872716220000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.872337410000000,  0.117996120000000,  0.127283780000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.627283780000000,  0.627662590000000,  0.882003880000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.127283780000000,  0.872337410000000,  0.117996120000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.372716220000000,  0.127662590000000,  0.617996120000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.872716220000000,  0.372337410000000,  0.382003880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.627662590000000,  0.882003880000000,  0.627283780000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.493397410000000,  0.493397410000000,  0.493397410000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.506602590000000,  0.993397410000000,  0.006602590000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.006602590000000,  0.506602590000000,  0.993397410000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.993397410000000,  0.006602590000000,  0.506602590000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Sn # 17    coordinates: [  0.351745790000000,  0.851745790000000,  0.648254210000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.851745790000000,  0.648254210000000,  0.351745790000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.648254210000000,  0.351745790000000,  0.851745790000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.148254210000000,  0.148254210000000,  0.148254210000000 ]    mass: 118.710000    reduced_to: 20  - symbol: Sn # 21    coordinates: [  0.324057190000000,  0.675942810000000,  0.175942810000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 22    coordinates: [  0.175942810000000,  0.324057190000000,  0.675942810000000 ]    mass: 118.710000    reduced_to: 22  - symbol: Sn # 23    coordinates: [  0.675942810000000,  0.175942810000000,  0.324057190000000 ]    mass: 118.710000    reduced_to: 23  - symbol: Sn # 24    coordinates: [  0.824057190000000,  0.824057190000000,  0.824057190000000 ]    mass: 118.710000    reduced_to: 24supercell:  lattice:  - [     7.707146700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.707146700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.707146700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.382003880000000,  0.872716220000000,  0.372337410000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.117996120000000,  0.127283780000000,  0.872337410000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.617996120000000,  0.372716220000000,  0.127662590000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.882003880000000,  0.627283780000000,  0.627662590000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.127662590000000,  0.617996120000000,  0.372716220000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.372337410000000,  0.382003880000000,  0.872716220000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.872337410000000,  0.117996120000000,  0.127283780000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.627283780000000,  0.627662590000000,  0.882003880000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.127283780000000,  0.872337410000000,  0.117996120000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.372716220000000,  0.127662590000000,  0.617996120000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.872716220000000,  0.372337410000000,  0.382003880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.627662590000000,  0.882003880000000,  0.627283780000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.493397410000000,  0.493397410000000,  0.493397410000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.506602590000000,  0.993397410000000,  0.006602590000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.006602590000000,  0.506602590000000,  0.993397410000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.993397410000000,  0.006602590000000,  0.506602590000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Sn # 17    coordinates: [  0.351745790000000,  0.851745790000000,  0.648254210000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.851745790000000,  0.648254210000000,  0.351745790000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.648254210000000,  0.351745790000000,  0.851745790000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.148254210000000,  0.148254210000000,  0.148254210000000 ]    mass: 118.710000    reduced_to: 20  - symbol: Sn # 21    coordinates: [  0.324057190000000,  0.675942810000000,  0.175942810000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 22    coordinates: [  0.175942810000000,  0.324057190000000,  0.675942810000000 ]    mass: 118.710000    reduced_to: 22  - symbol: Sn # 23    coordinates: [  0.675942810000000,  0.175942810000000,  0.324057190000000 ]    mass: 118.710000    reduced_to: 23  - symbol: Sn # 24    coordinates: [  0.824057190000000,  0.824057190000000,  0.824057190000000 ]    mass: 118.710000    reduced_to: 24born_effective_charge:- # 1 (F)  - [ -0.744316890000000, -0.212436240000000, -0.316755700000000 ]  - [ -0.029381020000000, -1.299607770000000, -0.505928880000000 ]  - [  0.066851170000000, -0.384107920000000, -2.690663950000000 ]- # 2 (F)  - [ -0.744316890000000, -0.212436240000000,  0.316755700000000 ]  - [ -0.029381020000000, -1.299607770000000,  0.505928880000000 ]  - [ -0.066851170000000,  0.384107920000000, -2.690663950000000 ]- # 3 (F)  - [ -0.744316890000000,  0.212436240000000, -0.316755700000000 ]  - [  0.029381020000000, -1.299607770000000,  0.505928880000000 ]  - [  0.066851170000000,  0.384107920000000, -2.690663950000000 ]- # 4 (F)  - [ -0.744316890000000,  0.212436240000000,  0.316755700000000 ]  - [  0.029381020000000, -1.299607770000000, -0.505928880000000 ]  - [ -0.066851170000000, -0.384107920000000, -2.690663950000000 ]- # 5 (F)  - [ -2.690663950000000,  0.066851170000000,  0.384107920000000 ]  - [ -0.316755700000000, -0.744316890000000,  0.212436240000000 ]  - [  0.505928880000000,  0.029381020000000, -1.299607770000000 ]- # 6 (F)  - [ -2.690663950000000,  0.066851170000000, -0.384107920000000 ]  - [ -0.316755700000000, -0.744316890000000, -0.212436240000000 ]  - [ -0.505928880000000, -0.029381020000000, -1.299607770000000 ]- # 7 (F)  - [ -2.690663950000000, -0.066851170000000,  0.384107920000000 ]  - [  0.316755700000000, -0.744316890000000, -0.212436240000000 ]  - [  0.505928880000000, -0.029381020000000, -1.299607770000000 ]- # 8 (F)  - [ -1.299607770000000, -0.505928880000000,  0.029381020000000 ]  - [ -0.384107920000000, -2.690663950000000, -0.066851170000000 ]  - [  0.212436240000000,  0.316755700000000, -0.744316890000000 ]- # 9 (F)  - [ -1.299607770000000,  0.505928880000000, -0.029381020000000 ]  - [  0.384107920000000, -2.690663950000000, -0.066851170000000 ]  - [ -0.212436240000000,  0.316755700000000, -0.744316890000000 ]- # 10 (F)  - [ -1.299607770000000,  0.505928880000000,  0.029381020000000 ]  - [  0.384107920000000, -2.690663950000000,  0.066851170000000 ]  - [  0.212436240000000, -0.316755700000000, -0.744316890000000 ]- # 11 (F)  - [ -1.299607770000000, -0.505928880000000, -0.029381020000000 ]  - [ -0.384107920000000, -2.690663950000000,  0.066851170000000 ]  - [ -0.212436240000000, -0.316755700000000, -0.744316890000000 ]- # 12 (F)  - [ -2.690663950000000, -0.066851170000000, -0.384107920000000 ]  - [  0.316755700000000, -0.744316890000000,  0.212436240000000 ]  - [ -0.505928880000000,  0.029381020000000, -1.299607770000000 ]- # 13 (Cl)  - [ -1.860799000000000,  0.294854000000000,  0.239879900000000 ]  - [  0.239879900000000, -1.860799000000000,  0.294854000000000 ]  - [  0.294854000000000,  0.239879900000000, -1.860799000000000 ]- # 14 (Cl)  - [ -1.860799000000000, -0.294854000000000,  0.239879900000000 ]  - [ -0.239879900000000, -1.860799000000000, -0.294854000000000 ]  - [  0.294854000000000, -0.239879900000000, -1.860799000000000 ]- # 15 (Cl)  - [ -1.860799000000000,  0.294854000000000, -0.239879900000000 ]  - [  0.239879900000000, -1.860799000000000, -0.294854000000000 ]  - [ -0.294854000000000, -0.239879900000000, -1.860799000000000 ]- # 16 (Cl)  - [ -1.860799000000000, -0.294854000000000, -0.239879900000000 ]  - [ -0.239879900000000, -1.860799000000000,  0.294854000000000 ]  - [ -0.294854000000000,  0.239879900000000, -1.860799000000000 ]- # 17 (Sn)  - [  3.237813360000000, -0.361855420000000,  0.370740640000000 ]  - [ -0.370740640000000,  3.237813360000000,  0.361855420000000 ]  - [  0.361855420000000,  0.370740640000000,  3.237813360000000 ]- # 18 (Sn)  - [  3.237813360000000,  0.361855420000000, -0.370740640000000 ]  - [  0.370740640000000,  3.237813360000000,  0.361855420000000 ]  - [ -0.361855420000000,  0.370740640000000,  3.237813360000000 ]- # 19 (Sn)  - [  3.237813360000000,  0.361855420000000,  0.370740640000000 ]  - [  0.370740640000000,  3.237813360000000, -0.361855420000000 ]  - [  0.361855420000000, -0.370740640000000,  3.237813360000000 ]- # 20 (Sn)  - [  3.237813360000000, -0.361855420000000, -0.370740640000000 ]  - [ -0.370740640000000,  3.237813360000000, -0.361855420000000 ]  - [ -0.361855420000000, -0.370740640000000,  3.237813360000000 ]- # 21 (Sn)  - [  3.357574250000000,  0.185675240000000, -0.054305270000000 ]  - [ -0.054305270000000,  3.357574250000000, -0.185675240000000 ]  - [  0.185675240000000,  0.054305270000000,  3.357574250000000 ]- # 22 (Sn)  - [  3.357574250000000,  0.185675240000000,  0.054305270000000 ]  - [ -0.054305270000000,  3.357574250000000,  0.185675240000000 ]  - [ -0.185675240000000, -0.054305270000000,  3.357574250000000 ]- # 23 (Sn)  - [  3.357574250000000, -0.185675240000000, -0.054305270000000 ]  - [  0.054305270000000,  3.357574250000000,  0.185675240000000 ]  - [  0.185675240000000, -0.054305270000000,  3.357574250000000 ]- # 24 (Sn)  - [  3.357574250000000, -0.185675240000000,  0.054305270000000 ]  - [  0.054305270000000,  3.357574250000000, -0.185675240000000 ]  - [ -0.185675240000000,  0.054305270000000,  3.357574250000000 ]dielectric_constant:  - [  4.255061870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.255061870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.255061870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0233632000000000, -0.0105897900000000, -0.0018993000000000 ]  - [   0.0004910800000000, -0.0000873200000000,  0.0007098500000000 ]  - [  -0.0000296000000000,  0.0007746300000000, -0.0011729400000000 ]  - [  -0.0001193700000000,  0.0001897600000000,  0.0000505800000000 ]  - [   0.0050271400000000,  0.0050422300000000,  0.0010662100000000 ]  - [  -0.0001828900000000, -0.0001911300000000,  0.0001286700000000 ]  - [   0.0017518700000000,  0.0001538600000000, -0.0006575500000000 ]  - [  -0.0002640600000000,  0.0001510000000000, -0.0001514100000000 ]  - [   0.0028902400000000,  0.0005608600000000,  0.0050453600000000 ]  - [  -0.0012770400000000,  0.0000458000000000,  0.0007747300000000 ]  - [   0.0013916100000000,  0.0013316000000000, -0.0001933200000000 ]  - [   0.0038007300000000, -0.0007780900000000,  0.0075670700000000 ]  - [   0.0000097400000000, -0.0011467000000000,  0.0010803800000000 ]  - [  -0.0011257000000000,  0.0003896900000000, -0.0034185200000000 ]  - [  -0.0003285300000000, -0.0010389900000000,  0.0004149000000000 ]  - [   0.0038184600000000, -0.0016846400000000, -0.0016290700000000 ]  - [   0.0080584100000000,  0.0024682800000000, -0.0110883300000000 ]  - [  -0.0033708900000000, -0.0001725200000000,  0.0001810400000000 ]  - [   0.0000584900000000, -0.0003115900000000, -0.0000996100000000 ]  - [  -0.0010268900000000,  0.0017442100000000, -0.0013791400000000 ]  - [   0.0073834200000000,  0.0038402300000000,  0.0041812600000000 ]  - [   0.0004673800000000,  0.0005445800000000, -0.0005006900000000 ]  - [  -0.0025209600000000, -0.0018219700000000,  0.0018167800000000 ]  - [  -0.0015394500000000,  0.0005860100000000, -0.0008269400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0029104600000000,  0.0007541700000000,  0.0006887600000000 ]  - [  -0.0076012900000000, -0.0021185800000000,  0.0105750600000000 ]  - [   0.0036751500000000, -0.0001179500000000,  0.0001199700000000 ]  - [  -0.0003474800000000,  0.0006068500000000,  0.0003961100000000 ]  - [   0.0007157000000000, -0.0020603000000000,  0.0010970300000000 ]  - [  -0.0067699600000000, -0.0042972400000000, -0.0046450900000000 ]  - [  -0.0010134600000000, -0.0000065400000000, -0.0000607100000000 ]  - [   0.0019917000000000,  0.0012585400000000, -0.0012477500000000 ]  - [   0.0020794100000000, -0.0000375800000000,  0.0013458400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0106787000000000, -0.0435397600000000, -0.0109808000000000 ]  - [   0.0001820700000000,  0.0001357800000000, -0.0012005900000000 ]  - [  -0.0004963700000000,  0.0018777600000000, -0.0019162800000000 ]  - [  -0.0004615700000000, -0.0002755500000000, -0.0004702600000000 ]  - 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