# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98b64182-9eef-4fe3-ad01-947081adf641/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 Y3BrO4 / Cmcm (63) / materials id 560029](https://mdr.nims.go.jp/datasets/3a8e7570-855f-4f6d-98f3-ae8d3a68c299)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.016005190000000,    -5.818284330000000,     0.000000000000000 ] # a  - [     2.016005190000000,     5.818284330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538710660000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.314895400000000,  0.685104600000000,  0.102780540000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.685104600000000,  0.314895400000000,  0.897219460000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.685104600000000,  0.314895400000000,  0.602780540000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.314895400000000,  0.685104600000000,  0.397219460000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.618827450000000,  0.381172550000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.381172550000000,  0.618827450000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: O  # 9    coordinates: [  0.192078950000000,  0.807921050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.269826220000000,  0.730173780000000,  0.589532330000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.269826220000000,  0.730173780000000,  0.910467670000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.807921050000000,  0.192078950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.730173780000000,  0.269826220000000,  0.410467670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.434028080000000,  0.565971920000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.565971920000000,  0.434028080000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.730173780000000,  0.269826220000000,  0.089532330000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.248015234524272,    -0.085935985875066,     0.000000000000000 ] # a*  - [     0.248015234524272,     0.085935985875066,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.086664795527510 ] # c*unit_cell:  lattice:  - [     4.032010380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.636568660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538710660000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.500000000000000,  0.185104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.314895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.000000000000000,  0.314895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.185104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.381172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.118827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.685104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 8    coordinates: [  0.500000000000000,  0.814895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 9    coordinates: [  0.500000000000000,  0.814895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 10    coordinates: [  0.000000000000000,  0.685104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 11    coordinates: [  0.500000000000000,  0.881172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 12    coordinates: [  0.000000000000000,  0.618827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Br # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.307921050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.230173780000000,  0.589532330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.230173780000000,  0.910467670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.192078950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.269826220000000,  0.410467670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.065971920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.434028080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.269826220000000,  0.089532330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.807921050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.730173780000000,  0.589532330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.730173780000000,  0.910467670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.692078950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.769826220000000,  0.410467670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.565971920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.934028080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.769826220000000,  0.089532330000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [    12.096031140000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.636568660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538710660000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.166666666666667,  0.185104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.500000000000000,  0.185104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.833333333333333,  0.185104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.000000000000000,  0.314895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.333333333333333,  0.314895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 6    coordinates: [  0.666666666666667,  0.314895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.314895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.333333333333333,  0.314895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.666666666666667,  0.314895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 10    coordinates: [  0.166666666666667,  0.185104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.500000000000000,  0.185104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 12    coordinates: [  0.833333333333333,  0.185104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.381172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.333333333333333,  0.381172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.666666666666667,  0.381172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.166666666666667,  0.118827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.500000000000000,  0.118827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 18    coordinates: [  0.833333333333333,  0.118827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 19    coordinates: [  0.000000000000000,  0.685104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 20    coordinates: [  0.333333333333333,  0.685104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 21    coordinates: [  0.666666666666667,  0.685104600000000,  0.102780540000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 22    coordinates: [  0.166666666666667,  0.814895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 23    coordinates: [  0.500000000000000,  0.814895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 24    coordinates: [  0.833333333333333,  0.814895400000000,  0.897219460000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 25    coordinates: [  0.166666666666667,  0.814895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 26    coordinates: [  0.500000000000000,  0.814895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 27    coordinates: [  0.833333333333333,  0.814895400000000,  0.602780540000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 28    coordinates: [  0.000000000000000,  0.685104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 29    coordinates: [  0.333333333333333,  0.685104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 30    coordinates: [  0.666666666666667,  0.685104600000000,  0.397219460000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 31    coordinates: [  0.166666666666667,  0.881172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 32    coordinates: [  0.500000000000000,  0.881172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 33    coordinates: [  0.833333333333333,  0.881172550000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 34    coordinates: [  0.000000000000000,  0.618827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 35    coordinates: [  0.333333333333333,  0.618827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 36    coordinates: [  0.666666666666667,  0.618827450000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Br # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 42    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 43    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 45    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 46    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 48    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.307921050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.307921050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.307921050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.166666666666667,  0.230173780000000,  0.589532330000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.230173780000000,  0.589532330000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.833333333333333,  0.230173780000000,  0.589532330000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.230173780000000,  0.910467670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.230173780000000,  0.910467670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.230173780000000,  0.910467670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.192078950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.192078950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.192078950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.269826220000000,  0.410467670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.269826220000000,  0.410467670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.269826220000000,  0.410467670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.065971920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.065971920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.065971920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.434028080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.434028080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.434028080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 67  - 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