# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fcd6439-60d3-4fd4-b2a0-62597ca56674/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 ScBrO / Pmmn (59) / materials id 546279](https://mdr.nims.go.jp/datasets/5afb4014-e5ff-47f1-9bc1-6ab8410957cd)

## 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:  - [     3.529572510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.942387530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.876177930000001 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.103502830000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.896497170000000 ]    mass: 44.955912  - symbol: Br # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.325803490000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.674196510000000 ]    mass: 79.904000  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.969163630000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.030836370000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.283320429646025,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.253653399720448,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112661103448610 ] # c*unit_cell:  lattice:  - [     3.529572510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.942387530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.876177930000001 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.103502830000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.896497170000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.325803490000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.674196510000000 ]    mass: 79.904000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.969163630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.030836370000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    14.118290040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.827162590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.752355860000002 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.250000000000000,  0.166666666666667,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.500000000000000,  0.166666666666667,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.750000000000000,  0.166666666666667,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.250000000000000,  0.500000000000000,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.833333333333333,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.250000000000000,  0.833333333333333,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 11    coordinates: [  0.500000000000000,  0.833333333333333,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 12    coordinates: [  0.750000000000000,  0.833333333333333,  0.051751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 13    coordinates: [  0.000000000000000,  0.166666666666667,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 14    coordinates: [  0.250000000000000,  0.166666666666667,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 15    coordinates: [  0.500000000000000,  0.166666666666667,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 16    coordinates: [  0.750000000000000,  0.166666666666667,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 18    coordinates: [  0.250000000000000,  0.500000000000000,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 21    coordinates: [  0.000000000000000,  0.833333333333333,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 22    coordinates: [  0.250000000000000,  0.833333333333333,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 23    coordinates: [  0.500000000000000,  0.833333333333333,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 24    coordinates: [  0.750000000000000,  0.833333333333333,  0.551751415000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 25    coordinates: [  0.125000000000000,  0.000000000000000,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.375000000000000,  0.000000000000000,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 27    coordinates: [  0.625000000000000,  0.000000000000000,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 28    coordinates: [  0.875000000000000,  0.000000000000000,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 29    coordinates: [  0.125000000000000,  0.333333333333333,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 30    coordinates: [  0.375000000000000,  0.333333333333333,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 31    coordinates: [  0.625000000000000,  0.333333333333333,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 32    coordinates: [  0.875000000000000,  0.333333333333333,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 33    coordinates: [  0.125000000000000,  0.666666666666667,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 34    coordinates: [  0.375000000000000,  0.666666666666667,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 35    coordinates: [  0.625000000000000,  0.666666666666667,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 36    coordinates: [  0.875000000000000,  0.666666666666667,  0.448248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 37    coordinates: [  0.125000000000000,  0.000000000000000,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 38    coordinates: [  0.375000000000000,  0.000000000000000,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 39    coordinates: [  0.625000000000000,  0.000000000000000,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 40    coordinates: [  0.875000000000000,  0.000000000000000,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 41    coordinates: [  0.125000000000000,  0.333333333333333,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 42    coordinates: [  0.375000000000000,  0.333333333333333,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 43    coordinates: [  0.625000000000000,  0.333333333333333,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 44    coordinates: [  0.875000000000000,  0.333333333333333,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 45    coordinates: [  0.125000000000000,  0.666666666666667,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 46    coordinates: [  0.375000000000000,  0.666666666666667,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 47    coordinates: [  0.625000000000000,  0.666666666666667,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 48    coordinates: [  0.875000000000000,  0.666666666666667,  0.948248585000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Br # 49    coordinates: [  0.125000000000000,  0.166666666666667,  0.162901745000000 ]    mass: 79.904000    reduced_to: 49  - 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symbol: O  # 138    coordinates: [  0.250000000000000,  0.333333333333333,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 139    coordinates: [  0.500000000000000,  0.333333333333333,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 140    coordinates: [  0.750000000000000,  0.333333333333333,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 141    coordinates: [  0.000000000000000,  0.666666666666667,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 142    coordinates: [  0.250000000000000,  0.666666666666667,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 143    coordinates: [  0.500000000000000,  0.666666666666667,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 144    coordinates: [  0.750000000000000,  0.666666666666667,  0.515418185000000 ]    mass: 15.999400    reduced_to: 121born_effective_charge:- # 1 (Sc)  - [  4.300165890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.677028690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.469038840000000 ]- # 2 (Sc)  - [  4.300165890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.677028690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.469038840000000 ]- # 3 (Br)  - [ -1.622184440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.416539950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.908996630000000 ]- # 4 (Br)  - [ -1.622184440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.416539950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.908996630000000 ]- # 5 (O)  - [ -2.677981450000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.260488740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560042210000000 ]- # 6 (O)  - [ -2.677981450000000,  0.000000000000000,  0.000000000000000 ]  - 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