# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7555545-174f-4e96-a02b-de2a6dac3dba/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 Hg4As2Br3 / Pa-3 (205) / materials id 29078](https://mdr.nims.go.jp/datasets/6b8559e4-582a-4a79-8cb1-19f010ae49cf)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.644306970000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.644306970000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.644306970000001 ] # c  points:  - symbol: As # 1    coordinates: [  0.945304770000000,  0.945304770000000,  0.945304770000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.554695230000000,  0.054695230000000,  0.445304770000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.445304770000000,  0.554695230000000,  0.054695230000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.054695230000000,  0.445304770000000,  0.554695230000000 ]    mass: 74.921600  - symbol: As # 5    coordinates: [  0.054695230000000,  0.054695230000000,  0.054695230000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.445304770000000,  0.945304770000000,  0.554695230000000 ]    mass: 74.921600  - symbol: As # 7    coordinates: [  0.554695230000000,  0.445304770000000,  0.945304770000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.945304770000000,  0.554695230000000,  0.445304770000000 ]    mass: 74.921600  - symbol: As # 9    coordinates: [  0.604146560000000,  0.604146560000000,  0.604146560000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.895853440000000,  0.395853440000000,  0.104146560000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.104146560000000,  0.895853440000000,  0.395853440000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.395853440000000,  0.104146560000000,  0.895853440000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.395853440000000,  0.395853440000000,  0.395853440000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.104146560000000,  0.604146560000000,  0.895853440000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.895853440000000,  0.104146560000000,  0.604146560000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.604146560000000,  0.895853440000000,  0.104146560000000 ]    mass: 74.921600  - symbol: Br # 17    coordinates: [  0.691200980000000,  0.935439840000000,  0.760479660000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.760479660000000,  0.691200980000000,  0.935439840000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.935439840000000,  0.760479660000000,  0.691200980000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.564560160000000,  0.239520340000000,  0.191200980000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.260479660000000,  0.808799020000000,  0.064560160000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.064560160000000,  0.260479660000000,  0.808799020000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.739520340000000,  0.308799020000000,  0.435439840000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.239520340000000,  0.191200980000000,  0.564560160000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.435439840000000,  0.739520340000000,  0.308799020000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.191200980000000,  0.564560160000000,  0.239520340000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.308799020000000,  0.435439840000000,  0.739520340000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.808799020000000,  0.064560160000000,  0.260479660000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.308799020000000,  0.064560160000000,  0.239520340000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.239520340000000,  0.308799020000000,  0.064560160000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.064560160000000,  0.239520340000000,  0.308799020000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.435439840000000,  0.760479660000000,  0.808799020000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.739520340000000,  0.191200980000000,  0.935439840000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.935439840000000,  0.739520340000000,  0.191200980000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.260479660000000,  0.691200980000000,  0.564560160000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.760479660000000,  0.808799020000000,  0.435439840000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.564560160000000,  0.260479660000000,  0.691200980000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.808799020000000,  0.435439840000000,  0.760479660000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.691200980000000,  0.564560160000000,  0.260479660000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.191200980000000,  0.935439840000000,  0.739520340000000 ]    mass: 79.904000  - symbol: Hg # 41    coordinates: [  0.527335290000000,  0.496707010000000,  0.753349680000000 ]    mass: 200.590000  - symbol: Hg # 42    coordinates: [  0.753349680000000,  0.527335290000000,  0.496707010000000 ]    mass: 200.590000  - symbol: Hg # 43    coordinates: [  0.496707010000000,  0.753349680000000,  0.527335290000000 ]    mass: 200.590000  - symbol: Hg # 44    coordinates: [  0.003292990000000,  0.246650320000000,  0.027335290000000 ]    mass: 200.590000  - symbol: Hg # 45    coordinates: [  0.253349680000000,  0.972664710000000,  0.503292990000000 ]    mass: 200.590000  - symbol: Hg # 46    coordinates: [  0.503292990000000,  0.253349680000000,  0.972664710000000 ]    mass: 200.590000  - symbol: Hg # 47    coordinates: [  0.746650320000000,  0.472664710000000,  0.996707010000000 ]    mass: 200.590000  - symbol: Hg # 48    coordinates: [  0.246650320000000,  0.027335290000000,  0.003292990000000 ]    mass: 200.590000  - symbol: Hg # 49    coordinates: [  0.996707010000000,  0.746650320000000,  0.472664710000000 ]    mass: 200.590000  - symbol: Hg # 50    coordinates: [  0.027335290000000,  0.003292990000000,  0.246650320000000 ]    mass: 200.590000  - symbol: Hg # 51    coordinates: [  0.472664710000000,  0.996707010000000,  0.746650320000000 ]    mass: 200.590000  - symbol: Hg # 52    coordinates: [  0.972664710000000,  0.503292990000000,  0.253349680000000 ]    mass: 200.590000  - symbol: Hg # 53    coordinates: [  0.472664710000000,  0.503292990000000,  0.246650320000000 ]    mass: 200.590000  - symbol: Hg # 54    coordinates: [  0.246650320000000,  0.472664710000000,  0.503292990000000 ]    mass: 200.590000  - symbol: Hg # 55    coordinates: [  0.503292990000000,  0.246650320000000,  0.472664710000000 ]    mass: 200.590000  - symbol: Hg # 56    coordinates: [  0.996707010000000,  0.753349680000000,  0.972664710000000 ]    mass: 200.590000  - symbol: Hg # 57    coordinates: [  0.746650320000000,  0.027335290000000,  0.496707010000000 ]    mass: 200.590000  - symbol: Hg # 58    coordinates: [  0.496707010000000,  0.746650320000000,  0.027335290000000 ]    mass: 200.590000  - symbol: Hg # 59    coordinates: [  0.253349680000000,  0.527335290000000,  0.003292990000000 ]    mass: 200.590000  - symbol: Hg # 60    coordinates: [  0.753349680000000,  0.972664710000000,  0.996707010000000 ]    mass: 200.590000  - symbol: Hg # 61    coordinates: [  0.003292990000000,  0.253349680000000,  0.527335290000000 ]    mass: 200.590000  - symbol: Hg # 62    coordinates: [  0.972664710000000,  0.996707010000000,  0.753349680000000 ]    mass: 200.590000  - symbol: Hg # 63    coordinates: [  0.527335290000000,  0.003292990000000,  0.253349680000000 ]    mass: 200.590000  - symbol: Hg # 64    coordinates: [  0.027335290000000,  0.496707010000000,  0.746650320000000 ]    mass: 200.590000  - symbol: Hg # 65    coordinates: [  0.719854150000000,  0.719854150000000,  0.719854150000000 ]    mass: 200.590000  - symbol: Hg # 66    coordinates: [  0.780145850000000,  0.280145850000000,  0.219854150000000 ]    mass: 200.590000  - symbol: Hg # 67    coordinates: [  0.219854150000000,  0.780145850000000,  0.280145850000000 ]    mass: 200.590000  - symbol: Hg # 68    coordinates: [  0.280145850000000,  0.219854150000000,  0.780145850000000 ]    mass: 200.590000  - symbol: Hg # 69    coordinates: [  0.280145850000000,  0.280145850000000,  0.280145850000000 ]    mass: 200.590000  - symbol: Hg # 70    coordinates: [  0.219854150000000,  0.719854150000000,  0.780145850000000 ]    mass: 200.590000  - symbol: Hg # 71    coordinates: [  0.780145850000000,  0.219854150000000,  0.719854150000000 ]    mass: 200.590000  - symbol: Hg # 72    coordinates: [  0.719854150000000,  0.780145850000000,  0.219854150000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.079086975851868,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.079086975851868,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079086975851868 ] # c*unit_cell:  lattice:  - [    12.644306970000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.644306970000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.644306970000001 ] # c  points:  - symbol: As # 1    coordinates: [  0.945304770000000,  0.945304770000000,  0.945304770000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.554695230000000,  0.054695230000000,  0.445304770000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.445304770000000,  0.554695230000000,  0.054695230000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.054695230000000,  0.445304770000000,  0.554695230000000 ]    mass: 74.921600    reduced_to: 4  - symbol: As # 5    coordinates: [  0.054695230000000,  0.054695230000000,  0.054695230000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.445304770000000,  0.945304770000000,  0.554695230000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.554695230000000,  0.445304770000000,  0.945304770000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.945304770000000,  0.554695230000000,  0.445304770000000 ]    mass: 74.921600    reduced_to: 8  - symbol: As # 9    coordinates: [  0.604146560000000,  0.604146560000000,  0.604146560000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.895853440000000,  0.395853440000000,  0.104146560000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.104146560000000,  0.895853440000000,  0.395853440000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.395853440000000,  0.104146560000000,  0.895853440000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.395853440000000,  0.395853440000000,  0.395853440000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.104146560000000,  0.604146560000000,  0.895853440000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.895853440000000,  0.104146560000000,  0.604146560000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.604146560000000,  0.895853440000000,  0.104146560000000 ]    mass: 74.921600    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.691200980000000,  0.935439840000000,  0.760479660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.760479660000000,  0.691200980000000,  0.935439840000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.935439840000000,  0.760479660000000,  0.691200980000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.564560160000000,  0.239520340000000,  0.191200980000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.260479660000000,  0.808799020000000,  0.064560160000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.064560160000000,  0.260479660000000,  0.808799020000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.739520340000000,  0.308799020000000,  0.435439840000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.239520340000000,  0.191200980000000,  0.564560160000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.435439840000000,  0.739520340000000,  0.308799020000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.191200980000000,  0.564560160000000,  0.239520340000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.308799020000000,  0.435439840000000,  0.739520340000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.808799020000000,  0.064560160000000,  0.260479660000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.308799020000000,  0.064560160000000,  0.239520340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.239520340000000,  0.308799020000000,  0.064560160000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.064560160000000,  0.239520340000000,  0.308799020000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.435439840000000,  0.760479660000000,  0.808799020000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.739520340000000,  0.191200980000000,  0.935439840000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.935439840000000,  0.739520340000000,  0.191200980000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.260479660000000,  0.691200980000000,  0.564560160000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.760479660000000,  0.808799020000000,  0.435439840000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.564560160000000,  0.260479660000000,  0.691200980000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.808799020000000,  0.435439840000000,  0.760479660000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.691200980000000,  0.564560160000000,  0.260479660000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.191200980000000,  0.935439840000000,  0.739520340000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Hg # 41    coordinates: [  0.527335290000000,  0.496707010000000,  0.753349680000000 ]    mass: 200.590000    reduced_to: 41  - symbol: Hg # 42    coordinates: [  0.753349680000000,  0.527335290000000,  0.496707010000000 ]    mass: 200.590000    reduced_to: 42  - symbol: Hg # 43    coordinates: [  0.496707010000000,  0.753349680000000,  0.527335290000000 ]    mass: 200.590000    reduced_to: 43  - symbol: Hg # 44    coordinates: [  0.003292990000000,  0.246650320000000,  0.027335290000000 ]    mass: 200.590000    reduced_to: 44  - symbol: Hg # 45    coordinates: [  0.253349680000000,  0.972664710000000,  0.503292990000000 ]    mass: 200.590000    reduced_to: 45  - symbol: Hg # 46    coordinates: [  0.503292990000000,  0.253349680000000,  0.972664710000000 ]    mass: 200.590000    reduced_to: 46  - symbol: Hg # 47    coordinates: [  0.746650320000000,  0.472664710000000,  0.996707010000000 ]    mass: 200.590000    reduced_to: 47  - symbol: Hg # 48    coordinates: [  0.246650320000000,  0.027335290000000,  0.003292990000000 ]    mass: 200.590000    reduced_to: 48  - symbol: Hg # 49    coordinates: [  0.996707010000000,  0.746650320000000,  0.472664710000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 50    coordinates: [  0.027335290000000,  0.003292990000000,  0.246650320000000 ]    mass: 200.590000    reduced_to: 50  - symbol: Hg # 51    coordinates: [  0.472664710000000,  0.996707010000000,  0.746650320000000 ]    mass: 200.590000    reduced_to: 51  - symbol: Hg # 52    coordinates: [  0.972664710000000,  0.503292990000000,  0.253349680000000 ]    mass: 200.590000    reduced_to: 52  - symbol: Hg # 53    coordinates: [  0.472664710000000,  0.503292990000000,  0.246650320000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 54    coordinates: [  0.246650320000000,  0.472664710000000,  0.503292990000000 ]    mass: 200.590000    reduced_to: 54  - symbol: Hg # 55    coordinates: [  0.503292990000000,  0.246650320000000,  0.472664710000000 ]    mass: 200.590000    reduced_to: 55  - symbol: Hg # 56    coordinates: [  0.996707010000000,  0.753349680000000,  0.972664710000000 ]    mass: 200.590000    reduced_to: 56  - symbol: Hg # 57    coordinates: [  0.746650320000000,  0.027335290000000,  0.496707010000000 ]    mass: 200.590000    reduced_to: 57  - symbol: Hg # 58    coordinates: [  0.496707010000000,  0.746650320000000,  0.027335290000000 ]    mass: 200.590000    reduced_to: 58  - symbol: Hg # 59    coordinates: [  0.253349680000000,  0.527335290000000,  0.003292990000000 ]    mass: 200.590000    reduced_to: 59  - symbol: Hg # 60    coordinates: [  0.753349680000000,  0.972664710000000,  0.996707010000000 ]    mass: 200.590000    reduced_to: 60  - symbol: Hg # 61    coordinates: [  0.003292990000000,  0.253349680000000,  0.527335290000000 ]    mass: 200.590000    reduced_to: 61  - symbol: Hg # 62    coordinates: [  0.972664710000000,  0.996707010000000,  0.753349680000000 ]    mass: 200.590000    reduced_to: 62  - symbol: Hg # 63    coordinates: [  0.527335290000000,  0.003292990000000,  0.253349680000000 ]    mass: 200.590000    reduced_to: 63  - symbol: Hg # 64    coordinates: [  0.027335290000000,  0.496707010000000,  0.746650320000000 ]    mass: 200.590000    reduced_to: 64  - symbol: Hg # 65    coordinates: [  0.719854150000000,  0.719854150000000,  0.719854150000000 ]    mass: 200.590000    reduced_to: 65  - symbol: Hg # 66    coordinates: [  0.780145850000000,  0.280145850000000,  0.219854150000000 ]    mass: 200.590000    reduced_to: 66  - symbol: Hg # 67    coordinates: [  0.219854150000000,  0.780145850000000,  0.280145850000000 ]    mass: 200.590000    reduced_to: 67  - symbol: Hg # 68    coordinates: [  0.280145850000000,  0.219854150000000,  0.780145850000000 ]    mass: 200.590000    reduced_to: 68  - symbol: Hg # 69    coordinates: [  0.280145850000000,  0.280145850000000,  0.280145850000000 ]    mass: 200.590000    reduced_to: 69  - symbol: Hg # 70    coordinates: [  0.219854150000000,  0.719854150000000,  0.780145850000000 ]    mass: 200.590000    reduced_to: 70  - symbol: Hg # 71    coordinates: [  0.780145850000000,  0.219854150000000,  0.719854150000000 ]    mass: 200.590000    reduced_to: 71  - symbol: Hg # 72    coordinates: [  0.719854150000000,  0.780145850000000,  0.219854150000000 ]    mass: 200.590000    reduced_to: 72supercell:  lattice:  - [    12.644306970000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.644306970000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.644306970000001 ] # c  points:  - symbol: As # 1    coordinates: [  0.945304770000000,  0.945304770000000,  0.945304770000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.554695230000000,  0.054695230000000,  0.445304770000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.445304770000000,  0.554695230000000,  0.054695230000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.054695230000000,  0.445304770000000,  0.554695230000000 ]    mass: 74.921600    reduced_to: 4  - symbol: As # 5    coordinates: [  0.054695230000000,  0.054695230000000,  0.054695230000000 ]    mass: 74.921600    reduced_to: 5  - 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