# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01315f73-888c-471b-9df7-220e631b7e2c/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 TmPO4 / I4_1/amd (141) / materials id 5884](https://mdr.nims.go.jp/datasets/61b52f21-0f32-438e-9276-ca2742e509aa)

## 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_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"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,   2 ]primitive_cell:  lattice:  - [    -3.397283950000000,     3.397283950000000,     2.969598400000000 ] # a  - [     3.397283950000000,    -3.397283950000000,     2.969598400000000 ] # b  - [     3.397283950000000,     3.397283950000000,    -2.969598400000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.163515270000000,  0.340797350000000,  0.177282080000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.736233190000000,  0.413515270000000,  0.322717920000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.090797350000000,  0.413515270000000,  0.677282080000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.163515270000000,  0.986233190000000,  0.822717920000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.013766810000000,  0.836484730000000,  0.177282080000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.586484730000000,  0.909202650000000,  0.322717920000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.586484730000000,  0.263766810000000,  0.677282080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.659202650000000,  0.836484730000000,  0.822717920000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Tm # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.147176393660000,     0.168372935545763 ] # a*  - [     0.147176393660000,     0.000000000000000,     0.168372935545763 ] # b*  - [     0.147176393660000,     0.147176393660000,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.794567900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.794567900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.939196800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.677282080000000,  0.500000000000000,  0.663515270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.322717920000000,  0.413515270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.177282080000000,  0.913515270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.322717920000000,  0.500000000000000,  0.663515270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.677282080000000,  0.336484730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.822717920000000,  0.500000000000000,  0.086484730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.177282080000000,  0.500000000000000,  0.086484730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.822717920000000,  0.836484730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.177282080000000,  0.000000000000000,  0.163515270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.822717920000000,  0.913515270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.677282080000000,  0.413515270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.822717920000000,  0.000000000000000,  0.163515270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.177282080000000,  0.836484730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.322717920000000,  0.000000000000000,  0.586484730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.677282080000000,  0.000000000000000,  0.586484730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.322717920000000,  0.336484730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: Tm # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 22supercell:  lattice:  - [     6.794567900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.794567900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.878393600000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.677282080000000,  0.500000000000000,  0.331757635000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.677282080000000,  0.500000000000000,  0.831757635000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.322717920000000,  0.206757635000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.322717920000000,  0.706757635000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.177282080000000,  0.456757635000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.177282080000000,  0.956757635000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.322717920000000,  0.500000000000000,  0.331757635000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.322717920000000,  0.500000000000000,  0.831757635000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.677282080000000,  0.168242365000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.677282080000000,  0.668242365000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.822717920000000,  0.500000000000000,  0.043242365000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.822717920000000,  0.500000000000000,  0.543242365000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.177282080000000,  0.500000000000000,  0.043242365000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.177282080000000,  0.500000000000000,  0.543242365000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.822717920000000,  0.418242365000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.822717920000000,  0.918242365000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.177282080000000,  0.000000000000000,  0.081757635000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.177282080000000,  0.000000000000000,  0.581757635000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.822717920000000,  0.456757635000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.822717920000000,  0.956757635000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.677282080000000,  0.206757635000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.677282080000000,  0.706757635000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.822717920000000,  0.000000000000000,  0.081757635000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.822717920000000,  0.000000000000000,  0.581757635000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.177282080000000,  0.418242365000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.177282080000000,  0.918242365000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.322717920000000,  0.000000000000000,  0.293242365000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.322717920000000,  0.000000000000000,  0.793242365000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.677282080000000,  0.000000000000000,  0.293242365000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.677282080000000,  0.000000000000000,  0.793242365000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.322717920000000,  0.168242365000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.322717920000000,  0.668242365000000 ]    mass: 15.999400    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: Tm # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -2.552508110000000, -0.000000000000000, -0.528582050000000 ]  - [  0.000000000000000, -1.027830070000000,  0.000000000000000 ]  - [ -0.462600070000000,  0.000000000000000, -2.118452990000000 ]- # 2 (O)  - [ -1.027830070000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.552508110000000,  0.528582050000000 ]  - [ -0.000000000000000,  0.462600070000000, -2.118452990000000 ]- # 3 (O)  - [ -1.027830070000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.552508110000000, -0.528582050000000 ]  - [ -0.000000000000000, -0.462600070000000, -2.118452990000000 ]- # 4 (O)  - [ -2.552508110000000, -0.000000000000000,  0.528582050000000 ]  - [  0.000000000000000, -1.027830070000000, -0.000000000000000 ]  - [  0.462600070000000,  0.000000000000000, -2.118452990000000 ]- # 5 (O)  - [ -1.027830070000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.552508110000000,  0.528582050000000 ]  - [ -0.000000000000000,  0.462600070000000, -2.118452990000000 ]- # 6 (O)  - [ -2.552508110000000,  0.000000000000000, -0.528582050000000 ]  - [ -0.000000000000000, -1.027830070000000, -0.000000000000000 ]  - [ -0.462600070000000,  0.000000000000000, -2.118452990000000 ]- # 7 (O)  - [ -2.552508110000000, -0.000000000000000,  0.528582050000000 ]  - [ -0.000000000000000, -1.027830070000000,  0.000000000000000 ]  - [  0.462600070000000,  0.000000000000000, -2.118452990000000 ]- # 8 (O)  - [ -1.027830070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.552508110000000, -0.528582050000000 ]  - [  0.000000000000000, -0.462600070000000, -2.118452990000000 ]- # 9 (P)  - [  3.341804710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.341804710000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.346171160000000 ]- # 10 (P)  - [  3.341804710000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.341804710000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.346171160000000 ]- # 11 (Tm)  - [  3.818871650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.818871650000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.127640790000000 ]- # 12 (Tm)  - [  3.818871650000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.818871650000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.127640790000000 ]dielectric_constant:  - [  3.210572540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.210572540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.590174840000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3370971400000000,  0.0000000000000000, -0.1456776400000000 ]  - [  -0.0008830500000000,  0.0000000000000000,  0.0009461300000000 ]  - [   0.0081904200000000, -0.0026567000000000, -0.0075473700000000 ]  - [   0.0007377200000000, -0.0010336100000000,  0.0022566400000000 ]  - [  -0.0008799900000000,  0.0026585600000000, -0.0017126900000000 ]  - [  -0.0000413900000000,  0.0010152800000000,  0.0021869000000000 ]  - [   0.0780644700000000,  0.0000000000000000, -0.0040065500000000 ]  - [   0.0008426700000000,  0.0000000000000000,  0.0009291400000000 ]  - [   0.0016729400000000, -0.0049111300000000,  0.0137876100000000 ]  - [  -0.0002511100000000, -0.0006766100000000, -0.0013063400000000 ]  - [  -0.0023856500000000,  0.0000000000000000, -0.0021098200000000 ]  - [   0.0022919600000000,  0.0000000000000000,  0.0100787600000000 ]  - [   0.0034655600000000,  0.0000000000000000, -0.0025818700000000 ]  - [   0.0049657800000000,  0.0000000000000000,  0.0032803700000000 ]  - [   0.0021706800000000,  0.0041066900000000,  0.0018337300000000 ]  - [   0.0000279000000000,  0.0001849000000000,  0.0001970900000000 ]  - [   0.0017386700000000,  0.0000000000000000, -0.0001339800000000 ]  - [   0.0017478100000000,  0.0000000000000000,  0.0024044800000000 ]  - [  -0.0008799900000000, -0.0026585600000000, -0.0017126900000000 ]  - [  -0.0000413900000000, -0.0010152800000000,  0.0021869000000000 ]  - [   0.0081904200000000,  0.0026567000000000, -0.0075473700000000 ]  - [   0.0007377200000000,  0.0010336100000000,  0.0022566400000000 ]  - [  -0.0013986700000000,  0.0000000000000000, -0.0001555600000000 ]  - [  -0.0013988400000000,  0.0000000000000000,  0.0019422000000000 ]  - [   0.0021706800000000, -0.0041066900000000,  0.0018337300000000 ]  - [   0.0000279000000000, -0.0001849000000000,  0.0001970900000000 ]  - [   0.0012624500000000,  0.0000000000000000, -0.0010737900000000 ]  - [   0.0010407800000000,  0.0000000000000000,  0.0008761600000000 ]  - [  -0.0030936800000000,  0.0000000000000000, -0.0008700800000000 ]  - [  -0.0010400600000000,  0.0000000000000000,  0.0008862800000000 ]  - [   0.0016729400000000,  0.0049111300000000,  0.0137876100000000 ]  - [  -0.0002511100000000,  0.0006766100000000, -0.0013063400000000 ]  - [  -0.0028093000000000,  0.0000000000000000,  0.0107941000000000 ]  - [  -0.0040434700000000,  0.0000000000000000, -0.0045543900000000 ]  - [   0.2027444300000000,  0.0000000000000000,  0.1166867800000000 ]  - [   0.0001208200000000,  0.0000000000000000, -0.0003318500000000 ]  - [   0.0030622200000000,  0.0000000000000000, -0.0012750500000000 ]  - [  -0.0000502800000000,  0.0000000000000000, -0.0026890600000000 ]  - [  -0.0001554300000000,  0.0000000000000000, -0.0002810800000000 ]  - [  -0.0001085700000000,  0.0000000000000000, -0.0061107100000000 ]  - [   0.0006871900000000,  0.0000000000000000, -0.0069554300000000 ]  - [   0.0214062700000000,  0.0000000000000000,  0.0008301500000000 ]  - [   0.0091039200000000,  0.0000000000000000,  0.0097559700000000 ]  - [  -0.0000750500000000,  0.0000000000000000, -0.0011312000000000 ]  - [  -0.0023184300000000,  0.0000000000000000,  0.0031466100000000 ]  - [   0.0000043300000000,  0.0000000000000000, -0.0019075900000000 ]  - [   0.0008815000000000,  0.0000000000000000, -0.0005501100000000 ]  - [   0.0001724400000000,  0.0000000000000000,  0.0004474800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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