# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3bc826cd-d386-4557-973a-ad66e91eca0d/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 TmClO / Pmmn (59) / materials id 754113](https://mdr.nims.go.jp/datasets/44d6b54a-c11e-48a8-bf0c-b3558941bb20)

## 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: "Pmmn"  number: 59  Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [   4,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.658691970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.089728880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.634423900000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.118522350000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.881477650000000 ]    mass: 168.934210  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.334923760000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.665076240000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.969437690000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.030562310000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.273321724867699,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.244514986039857,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.115815485964269 ] # c*unit_cell:  lattice:  - [     3.658691970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.089728880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.634423900000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.118522350000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.881477650000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.334923760000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.665076240000000 ]    mass: 35.453000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.969437690000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.030562310000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    14.634767880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.269186640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.268847800000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.125000000000000,  0.000000000000000,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.375000000000000,  0.000000000000000,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.625000000000000,  0.000000000000000,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.875000000000000,  0.000000000000000,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.125000000000000,  0.333333333333333,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.375000000000000,  0.333333333333333,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.625000000000000,  0.333333333333333,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 8    coordinates: [  0.875000000000000,  0.333333333333333,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 9    coordinates: [  0.125000000000000,  0.666666666666667,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.375000000000000,  0.666666666666667,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 11    coordinates: [  0.625000000000000,  0.666666666666667,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 12    coordinates: [  0.875000000000000,  0.666666666666667,  0.059261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 13    coordinates: [  0.125000000000000,  0.000000000000000,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 14    coordinates: [  0.375000000000000,  0.000000000000000,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 15    coordinates: [  0.625000000000000,  0.000000000000000,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 16    coordinates: [  0.875000000000000,  0.000000000000000,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 17    coordinates: [  0.125000000000000,  0.333333333333333,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.375000000000000,  0.333333333333333,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.625000000000000,  0.333333333333333,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 20    coordinates: [  0.875000000000000,  0.333333333333333,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 21    coordinates: [  0.125000000000000,  0.666666666666667,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 22    coordinates: [  0.375000000000000,  0.666666666666667,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 23    coordinates: [  0.625000000000000,  0.666666666666667,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 24    coordinates: [  0.875000000000000,  0.666666666666667,  0.559261175000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 25    coordinates: [  0.000000000000000,  0.166666666666667,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 26    coordinates: [  0.250000000000000,  0.166666666666667,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 27    coordinates: [  0.500000000000000,  0.166666666666667,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 28    coordinates: [  0.750000000000000,  0.166666666666667,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 33    coordinates: [  0.000000000000000,  0.833333333333333,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 34    coordinates: [  0.250000000000000,  0.833333333333333,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 36    coordinates: [  0.750000000000000,  0.833333333333333,  0.440738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 38    coordinates: [  0.250000000000000,  0.166666666666667,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 39    coordinates: [  0.500000000000000,  0.166666666666667,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 40    coordinates: [  0.750000000000000,  0.166666666666667,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 45    coordinates: [  0.000000000000000,  0.833333333333333,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 46    coordinates: [  0.250000000000000,  0.833333333333333,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 47    coordinates: [  0.500000000000000,  0.833333333333333,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 48    coordinates: [  0.750000000000000,  0.833333333333333,  0.940738825000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.167461880000000 ]    mass: 35.453000    reduced_to: 49  - 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symbol: O  # 138    coordinates: [  0.375000000000000,  0.500000000000000,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 139    coordinates: [  0.625000000000000,  0.500000000000000,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 140    coordinates: [  0.875000000000000,  0.500000000000000,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 141    coordinates: [  0.125000000000000,  0.833333333333333,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 142    coordinates: [  0.375000000000000,  0.833333333333333,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 143    coordinates: [  0.625000000000000,  0.833333333333333,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 144    coordinates: [  0.875000000000000,  0.833333333333333,  0.515281155000000 ]    mass: 15.999400    reduced_to: 121born_effective_charge:- # 1 (Tm)  - [  4.094930750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.509494300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.487710790000000 ]- # 2 (Tm)  - [  4.094930750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.509494300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.487710790000000 ]- # 3 (Cl)  - [ -1.580009230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.534064160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.031884630000000 ]- # 4 (Cl)  - [ -1.580009230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.534064160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.031884630000000 ]- # 5 (O)  - [ -2.514921520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.975430140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.455826170000000 ]- # 6 (O)  - [ -2.514921520000000,  0.000000000000000,  0.000000000000000 ]  - 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