# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9349cfe1-a16f-47ce-9ca1-1f5c37b49e60/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 TmF3 / I4/mmm (139) / materials id 865194](https://mdr.nims.go.jp/datasets/c41becb6-636b-4db9-8b91-169cef5814f9)

## 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: "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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -1.770928000000000,     1.770928000000000,     3.141902840000000 ] # a  - [     1.770928000000000,    -1.770928000000000,     3.141902840000000 ] # b  - [     1.770928000000000,     1.770928000000000,    -3.141902840000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: F  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.282337847727293,     0.159139230416177 ] # a*  - [     0.282337847727293,     0.000000000000000,     0.159139230416177 ] # b*  - [     0.282337847727293,     0.282337847727293,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.541856000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.541856000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.283805680000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5supercell:  lattice:  - [    10.625568000000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.625568000000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.567611360000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: F  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 37  - 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