# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba887082-534d-4310-9fc7-f06fe15bc3bd/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 Sm2Ti3(BiO6)2 / I4/mmm (139) / materials id 557438](https://mdr.nims.go.jp/datasets/eb380592-3901-42e1-933e-6a3a26b6e6c9)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.890932795000000,     1.890932795000000,    16.259612985000000 ] # a  - [     1.890932795000000,    -1.890932795000000,    16.259612985000000 ] # b  - [     1.890932795000000,     1.890932795000000,   -16.259612985000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.934468280000000,  0.934468280000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.065531720000000,  0.065531720000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Ti # 3    coordinates: [  0.626909600000000,  0.626909600000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 5    coordinates: [  0.373090400000000,  0.373090400000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Bi # 6    coordinates: [  0.789415660000000,  0.789415660000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.210584340000000,  0.210584340000000,  0.000000000000000 ]    mass: 208.980400  - symbol: O  # 8    coordinates: [  0.318147910000000,  0.318147910000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.886752750000000,  0.386752750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.386752750000000,  0.886752750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.113247250000000,  0.613247250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.613247250000000,  0.113247250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.681852090000000,  0.681852090000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.441067130000000,  0.441067130000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.558932870000000,  0.558932870000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.264419762205245,     0.030751039428876 ] # a*  - [     0.264419762205245,     0.000000000000000,     0.030751039428876 ] # b*  - [     0.264419762205245,     0.264419762205245,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.781865590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.781865590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.519225970000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.434468280000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.065531720000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.934468280000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.565531720000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Ti # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.126909600000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 6  - symbol: Ti # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.373090400000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.626909600000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 6  - symbol: Ti # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.873090400000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Bi # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.289415660000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.210584340000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.789415660000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.710584340000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.318147910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.386752750000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.386752750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.113247250000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.113247250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.181852090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.441067130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.058932870000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.818147910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.886752750000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.886752750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.613247250000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.613247250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.681852090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.941067130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.558932870000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [     3.781865590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.781865590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.519225970000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.434468280000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.065531720000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.934468280000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.565531720000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Ti # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.126909600000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 6  - symbol: Ti # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.373090400000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.626909600000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 6  - symbol: Ti # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.873090400000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Bi # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.289415660000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.210584340000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.789415660000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.710584340000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.318147910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.386752750000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.386752750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.113247250000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.113247250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.181852090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.441067130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.058932870000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.818147910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.886752750000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - 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