# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d646554-8573-43f0-a29a-233d26bad592/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 Bi3Se4Br / C2/m (12) / materials id 29857](https://mdr.nims.go.jp/datasets/f465b710-12ac-449c-affb-d9d987ad2416)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.232054395000000,    -2.028510805000000,    -0.143217200000000 ] # a  - [    10.232054395000000,     2.028510805000000,    -0.143217200000000 ] # b  - [    -4.946365670000000,     0.000000000000000,    10.869006270000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.582129470000000,  0.582129470000000,  0.490344320000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.417870530000000,  0.417870530000000,  0.509655680000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.308471550000000,  0.308471550000000,  0.976423590000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.691528450000000,  0.691528450000000,  0.023576410000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.924670960000000,  0.924670960000000,  0.275114890000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.075329040000000,  0.075329040000000,  0.724885110000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.744685120000000,  0.744685120000000,  0.354512860000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.255314880000000,  0.255314880000000,  0.645487140000000 ]    mass: 78.960000  - symbol: Br # 9    coordinates: [  0.543728310000000,  0.543728310000000,  0.165130050000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.456271690000000,  0.456271690000000,  0.834869950000000 ]    mass: 79.904000  - symbol: Bi # 11    coordinates: [  0.910445710000000,  0.910445710000000,  0.035368230000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.089554290000000,  0.089554290000000,  0.964631770000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.323643400000000,  0.323643400000000,  0.258458100000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.676356600000000,  0.676356600000000,  0.741541900000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.851840840000000,  0.851840840000000,  0.589831690000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.148159160000000,  0.148159160000000,  0.410168310000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.049179306472370,    -0.246486239445986,     0.022380963555129 ] # a*  - [     0.049179306472370,     0.246486239445986,     0.022380963555129 ] # b*  - [     0.001296037999418,     0.000000000000000,     0.092594543867839 ] # c*unit_cell:  lattice:  - [    20.464108790000001,     0.000000000000000,    -0.286434400000000 ] # a  - [     0.000000000000000,     4.057021610000000,     0.000000000000000 ] # b  - [    -4.946365670000000,     0.000000000000000,    10.869006270000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.582129470000000,  0.000000000000000,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.917870530000000,  0.500000000000000,  0.509655680000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.808471550000000,  0.500000000000000,  0.976423590000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.691528450000000,  0.000000000000000,  0.023576410000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.924670960000000,  0.000000000000000,  0.275114890000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.575329040000000,  0.500000000000000,  0.724885110000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.744685120000000,  0.000000000000000,  0.354512860000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.755314880000000,  0.500000000000000,  0.645487140000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.082129470000000,  0.500000000000000,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.417870530000000,  0.000000000000000,  0.509655680000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 11    coordinates: [  0.308471550000000,  0.000000000000000,  0.976423590000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 12    coordinates: [  0.191528450000000,  0.500000000000000,  0.023576410000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.424670960000000,  0.500000000000000,  0.275114890000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 14    coordinates: [  0.075329040000000,  0.000000000000000,  0.724885110000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 15    coordinates: [  0.244685120000000,  0.500000000000000,  0.354512860000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 16    coordinates: [  0.255314880000000,  0.000000000000000,  0.645487140000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Br # 17    coordinates: [  0.543728310000000,  0.000000000000000,  0.165130050000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.956271690000000,  0.500000000000000,  0.834869950000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.043728310000000,  0.500000000000000,  0.165130050000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.456271690000000,  0.000000000000000,  0.834869950000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Bi # 21    coordinates: [  0.910445710000000,  0.000000000000000,  0.035368230000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.589554290000000,  0.500000000000000,  0.964631770000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.823643400000000,  0.500000000000000,  0.258458100000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.676356600000000,  0.000000000000000,  0.741541900000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.851840840000000,  0.000000000000000,  0.589831690000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.648159160000000,  0.500000000000000,  0.410168310000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.410445710000000,  0.500000000000000,  0.035368230000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 28    coordinates: [  0.089554290000000,  0.000000000000000,  0.964631770000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 29    coordinates: [  0.323643400000000,  0.000000000000000,  0.258458100000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 30    coordinates: [  0.176356600000000,  0.500000000000000,  0.741541900000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 31    coordinates: [  0.351840840000000,  0.500000000000000,  0.589831690000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 32    coordinates: [  0.148159160000000,  0.000000000000000,  0.410168310000000 ]    mass: 208.980400    reduced_to: 26supercell:  lattice:  - [    20.464108790000001,     0.000000000000000,    -0.286434400000000 ] # a  - [     0.000000000000000,    12.171064829999999,     0.000000000000000 ] # b  - [    -4.946365670000000,     0.000000000000000,    10.869006270000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.582129470000000,  0.000000000000000,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.582129470000000,  0.333333333333333,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.582129470000000,  0.666666666666667,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.917870530000000,  0.166666666666667,  0.509655680000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.917870530000000,  0.500000000000000,  0.509655680000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 6    coordinates: [  0.917870530000000,  0.833333333333333,  0.509655680000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 7    coordinates: [  0.808471550000000,  0.166666666666667,  0.976423590000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.808471550000000,  0.500000000000000,  0.976423590000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 9    coordinates: [  0.808471550000000,  0.833333333333333,  0.976423590000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 10    coordinates: [  0.691528450000000,  0.000000000000000,  0.023576410000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.691528450000000,  0.333333333333333,  0.023576410000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 12    coordinates: [  0.691528450000000,  0.666666666666667,  0.023576410000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 13    coordinates: [  0.924670960000000,  0.000000000000000,  0.275114890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.924670960000000,  0.333333333333333,  0.275114890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.924670960000000,  0.666666666666667,  0.275114890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 16    coordinates: [  0.575329040000000,  0.166666666666667,  0.724885110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.575329040000000,  0.500000000000000,  0.724885110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 18    coordinates: [  0.575329040000000,  0.833333333333333,  0.724885110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 19    coordinates: [  0.744685120000000,  0.000000000000000,  0.354512860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.744685120000000,  0.333333333333333,  0.354512860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.744685120000000,  0.666666666666667,  0.354512860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 22    coordinates: [  0.755314880000000,  0.166666666666667,  0.645487140000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.755314880000000,  0.500000000000000,  0.645487140000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 24    coordinates: [  0.755314880000000,  0.833333333333333,  0.645487140000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 25    coordinates: [  0.082129470000000,  0.166666666666667,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.082129470000000,  0.500000000000000,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 27    coordinates: [  0.082129470000000,  0.833333333333333,  0.490344320000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.417870530000000,  0.000000000000000,  0.509655680000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.417870530000000,  0.333333333333333,  0.509655680000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 30    coordinates: [  0.417870530000000,  0.666666666666667,  0.509655680000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 31    coordinates: [  0.308471550000000,  0.000000000000000,  0.976423590000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.308471550000000,  0.333333333333333,  0.976423590000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 33    coordinates: [  0.308471550000000,  0.666666666666667,  0.976423590000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 34    coordinates: [  0.191528450000000,  0.166666666666667,  0.023576410000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 35    coordinates: [  0.191528450000000,  0.500000000000000,  0.023576410000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 36    coordinates: [  0.191528450000000,  0.833333333333333,  0.023576410000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 37    coordinates: [  0.424670960000000,  0.166666666666667,  0.275114890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.424670960000000,  0.500000000000000,  0.275114890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 39    coordinates: [  0.424670960000000,  0.833333333333333,  0.275114890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 40    coordinates: [  0.075329040000000,  0.000000000000000,  0.724885110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 41    coordinates: [  0.075329040000000,  0.333333333333333,  0.724885110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 42    coordinates: [  0.075329040000000,  0.666666666666667,  0.724885110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 43    coordinates: [  0.244685120000000,  0.166666666666667,  0.354512860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 44    coordinates: [  0.244685120000000,  0.500000000000000,  0.354512860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 45    coordinates: [  0.244685120000000,  0.833333333333333,  0.354512860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 46    coordinates: [  0.255314880000000,  0.000000000000000,  0.645487140000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 47    coordinates: [  0.255314880000000,  0.333333333333333,  0.645487140000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 48    coordinates: [  0.255314880000000,  0.666666666666667,  0.645487140000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Br # 49    coordinates: [  0.543728310000000,  0.000000000000000,  0.165130050000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.543728310000000,  0.333333333333333,  0.165130050000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.543728310000000,  0.666666666666667,  0.165130050000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.956271690000000,  0.166666666666667,  0.834869950000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 53    coordinates: [  0.956271690000000,  0.500000000000000,  0.834869950000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 54    coordinates: [  0.956271690000000,  0.833333333333333,  0.834869950000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 55    coordinates: [  0.043728310000000,  0.166666666666667,  0.165130050000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.043728310000000,  0.500000000000000,  0.165130050000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.043728310000000,  0.833333333333333,  0.165130050000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.456271690000000,  0.000000000000000,  0.834869950000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 59    coordinates: [  0.456271690000000,  0.333333333333333,  0.834869950000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 60    coordinates: [  0.456271690000000,  0.666666666666667,  0.834869950000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Bi # 61    coordinates: [  0.910445710000000,  0.000000000000000,  0.035368230000000 ]    mass: 208.980400    reduced_to: 61  - symbol: Bi # 62    coordinates: [  0.910445710000000,  0.333333333333333,  0.035368230000000 ]    mass: 208.980400    reduced_to: 61  - symbol: Bi # 63    coordinates: [  0.910445710000000,  0.666666666666667,  0.035368230000000 ]    mass: 208.980400    reduced_to: 61  - symbol: Bi # 64    coordinates: [  0.589554290000000,  0.166666666666667,  0.964631770000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 65    coordinates: [  0.589554290000000,  0.500000000000000,  0.964631770000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 66    coordinates: [  0.589554290000000,  0.833333333333333,  0.964631770000000 ]    mass: 208.980400    reduced_to: 64  - symbol: Bi # 67    coordinates: [  0.823643400000000,  0.166666666666667,  0.258458100000000 ]    mass: 208.980400    reduced_to: 67  - symbol: Bi # 68    coordinates: [  0.823643400000000,  0.500000000000000,  0.258458100000000 ]    mass: 208.980400    reduced_to: 67  - symbol: Bi # 69    coordinates: [  0.823643400000000,  0.833333333333333,  0.258458100000000 ]    mass: 208.980400    reduced_to: 67  - symbol: Bi # 70    coordinates: [  0.676356600000000,  0.000000000000000,  0.741541900000000 ]    mass: 208.980400    reduced_to: 70  - symbol: Bi # 71    coordinates: [  0.676356600000000,  0.333333333333333,  0.741541900000000 ]    mass: 208.980400    reduced_to: 70  - symbol: Bi # 72    coordinates: [  0.676356600000000,  0.666666666666667,  0.741541900000000 ]    mass: 208.980400    reduced_to: 70  - symbol: Bi # 73    coordinates: [  0.851840840000000,  0.000000000000000,  0.589831690000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 74    coordinates: [  0.851840840000000,  0.333333333333333,  0.589831690000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 75    coordinates: [  0.851840840000000,  0.666666666666667,  0.589831690000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 76    coordinates: [  0.648159160000000,  0.166666666666667,  0.410168310000000 ]    mass: 208.980400    reduced_to: 76  - symbol: Bi # 77    coordinates: [  0.648159160000000,  0.500000000000000,  0.410168310000000 ]    mass: 208.980400    reduced_to: 76  - 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