# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55179722-5590-4cf3-8f8d-6f5839f316d8/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 TmBrO / Pmmn (59) / materials id 754526](https://mdr.nims.go.jp/datasets/a976ece5-2412-4928-9ae9-07e381ce4842)

## 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:  - [     3.727728340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.078939929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.159200360000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.889874650000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.110125350000000 ]    mass: 168.934210  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.666635020000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.333364980000000 ]    mass: 79.904000  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.024922240000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.975077760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.268259891491986,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.245161737402688,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.109179836742866 ] # c*unit_cell:  lattice:  - [     3.727728340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.078939930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.159200360000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.889874650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.110125350000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.666635020000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.333364980000000 ]    mass: 79.904000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.024922240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.975077760000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    14.910913360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.236819789999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.318400720000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.125000000000000,  0.166666666666667,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.375000000000000,  0.166666666666667,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.625000000000000,  0.166666666666667,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.875000000000000,  0.166666666666667,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.125000000000000,  0.500000000000000,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.375000000000000,  0.500000000000000,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.625000000000000,  0.500000000000000,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 8    coordinates: [  0.875000000000000,  0.500000000000000,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 9    coordinates: [  0.125000000000000,  0.833333333333333,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.375000000000000,  0.833333333333333,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 11    coordinates: [  0.625000000000000,  0.833333333333333,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 12    coordinates: [  0.875000000000000,  0.833333333333333,  0.444937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 13    coordinates: [  0.125000000000000,  0.166666666666667,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 14    coordinates: [  0.375000000000000,  0.166666666666667,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 15    coordinates: [  0.625000000000000,  0.166666666666667,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 16    coordinates: [  0.875000000000000,  0.166666666666667,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 17    coordinates: [  0.125000000000000,  0.500000000000000,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.375000000000000,  0.500000000000000,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.625000000000000,  0.500000000000000,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 20    coordinates: [  0.875000000000000,  0.500000000000000,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 21    coordinates: [  0.125000000000000,  0.833333333333333,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 22    coordinates: [  0.375000000000000,  0.833333333333333,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 23    coordinates: [  0.625000000000000,  0.833333333333333,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 24    coordinates: [  0.875000000000000,  0.833333333333333,  0.944937325000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 26    coordinates: [  0.250000000000000,  0.000000000000000,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 28    coordinates: [  0.750000000000000,  0.000000000000000,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 29    coordinates: [  0.000000000000000,  0.333333333333333,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 30    coordinates: [  0.250000000000000,  0.333333333333333,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 31    coordinates: [  0.500000000000000,  0.333333333333333,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 32    coordinates: [  0.750000000000000,  0.333333333333333,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 33    coordinates: [  0.000000000000000,  0.666666666666667,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 34    coordinates: [  0.250000000000000,  0.666666666666667,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 36    coordinates: [  0.750000000000000,  0.666666666666667,  0.055062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 38    coordinates: [  0.250000000000000,  0.000000000000000,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 41    coordinates: [  0.000000000000000,  0.333333333333333,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 42    coordinates: [  0.250000000000000,  0.333333333333333,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 43    coordinates: [  0.500000000000000,  0.333333333333333,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 44    coordinates: [  0.750000000000000,  0.333333333333333,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 45    coordinates: [  0.000000000000000,  0.666666666666667,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 46    coordinates: [  0.250000000000000,  0.666666666666667,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 47    coordinates: [  0.500000000000000,  0.666666666666667,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 48    coordinates: [  0.750000000000000,  0.666666666666667,  0.555062675000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Br # 49    coordinates: [  0.000000000000000,  0.166666666666667,  0.333317510000000 ]    mass: 79.904000    reduced_to: 49  - 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symbol: O  # 138    coordinates: [  0.375000000000000,  0.333333333333333,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 139    coordinates: [  0.625000000000000,  0.333333333333333,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 140    coordinates: [  0.875000000000000,  0.333333333333333,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 141    coordinates: [  0.125000000000000,  0.666666666666667,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 142    coordinates: [  0.375000000000000,  0.666666666666667,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 143    coordinates: [  0.625000000000000,  0.666666666666667,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 144    coordinates: [  0.875000000000000,  0.666666666666667,  0.987538880000000 ]    mass: 15.999400    reduced_to: 121born_effective_charge:- # 1 (Tm)  - [  4.142325410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.442638400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.584246250000000 ]- # 2 (Tm)  - [  4.142325410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.442638400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.584246250000000 ]- # 3 (Br)  - [ -1.542258790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.510933130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.964140600000000 ]- # 4 (Br)  - [ -1.542258790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.510933130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.964140600000000 ]- # 5 (O)  - [ -2.600066620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.931705270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.620105650000000 ]- # 6 (O)  - [ -2.600066620000000,  0.000000000000000,  0.000000000000000 ]  - 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