# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37919212-7f42-4c85-b2c4-d0aae73922e6/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 Ga4GeS4 / Pa-3 (205) / materials id 531297](https://mdr.nims.go.jp/datasets/730cf3dc-30f4-4e63-83e0-850664d5c506)

## 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:  - [    11.395348280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.395348280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.395348280000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.222547800000000,  0.777452200000000,  0.277452200000000 ]    mass: 69.723000  - symbol: Ga # 2    coordinates: [  0.223615290000000,  0.537171080000000,  0.066748020000000 ]    mass: 69.723000  - symbol: Ga # 3    coordinates: [  0.433251980000000,  0.776384710000000,  0.037171080000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.462828920000000,  0.566748020000000,  0.276384710000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.537171080000000,  0.066748020000000,  0.223615290000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.566748020000000,  0.276384710000000,  0.462828920000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.722547800000000,  0.722547800000000,  0.722547800000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.722547800000000,  0.777452200000000,  0.222547800000000 ]    mass: 69.723000  - symbol: Ga # 9    coordinates: [  0.723615290000000,  0.962828920000000,  0.933251980000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.723615290000000,  0.537171080000000,  0.433251980000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.776384710000000,  0.037171080000000,  0.433251980000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.777452200000000,  0.277452200000000,  0.222547800000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.933251980000000,  0.723615290000000,  0.962828920000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.933251980000000,  0.776384710000000,  0.462828920000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.962828920000000,  0.933251980000000,  0.723615290000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.962828920000000,  0.566748020000000,  0.223615290000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.037171080000000,  0.433251980000000,  0.776384710000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.037171080000000,  0.066748020000000,  0.276384710000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.066748020000000,  0.223615290000000,  0.537171080000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.066748020000000,  0.276384710000000,  0.037171080000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.222547800000000,  0.722547800000000,  0.777452200000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.223615290000000,  0.962828920000000,  0.566748020000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.276384710000000,  0.462828920000000,  0.566748020000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.276384710000000,  0.037171080000000,  0.066748020000000 ]    mass: 69.723000  - symbol: Ga # 25    coordinates: [  0.277452200000000,  0.222547800000000,  0.777452200000000 ]    mass: 69.723000  - symbol: Ga # 26    coordinates: [  0.277452200000000,  0.277452200000000,  0.277452200000000 ]    mass: 69.723000  - symbol: Ga # 27    coordinates: [  0.433251980000000,  0.723615290000000,  0.537171080000000 ]    mass: 69.723000  - symbol: Ga # 28    coordinates: [  0.462828920000000,  0.933251980000000,  0.776384710000000 ]    mass: 69.723000  - symbol: Ga # 29    coordinates: [  0.537171080000000,  0.433251980000000,  0.723615290000000 ]    mass: 69.723000  - symbol: Ga # 30    coordinates: [  0.566748020000000,  0.223615290000000,  0.962828920000000 ]    mass: 69.723000  - symbol: Ga # 31    coordinates: [  0.776384710000000,  0.462828920000000,  0.933251980000000 ]    mass: 69.723000  - symbol: Ga # 32    coordinates: [  0.777452200000000,  0.222547800000000,  0.722547800000000 ]    mass: 69.723000  - symbol: Ge # 33    coordinates: [  0.098980560000000,  0.901019440000000,  0.401019440000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.598980560000000,  0.598980560000000,  0.598980560000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.598980560000000,  0.901019440000000,  0.098980560000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.901019440000000,  0.401019440000000,  0.098980560000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.098980560000000,  0.598980560000000,  0.901019440000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.401019440000000,  0.098980560000000,  0.901019440000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.401019440000000,  0.401019440000000,  0.401019440000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.901019440000000,  0.098980560000000,  0.598980560000000 ]    mass: 72.640000  - symbol: S  # 41    coordinates: [  0.420587990000000,  0.579412010000000,  0.079412010000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.579412010000000,  0.079412010000000,  0.420587990000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.920587990000000,  0.920587990000000,  0.920587990000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.920587990000000,  0.579412010000000,  0.420587990000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.079412010000000,  0.420587990000000,  0.579412010000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.079412010000000,  0.079412010000000,  0.079412010000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.079824980000000,  0.243301140000000,  0.834557340000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.079824980000000,  0.256698860000000,  0.334557340000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.165442660000000,  0.579824980000000,  0.256698860000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.165442660000000,  0.920175020000000,  0.756698860000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.243301140000000,  0.834557340000000,  0.079824980000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.243301140000000,  0.665442660000000,  0.579824980000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.256698860000000,  0.165442660000000,  0.579824980000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.256698860000000,  0.334557340000000,  0.079824980000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.334557340000000,  0.079824980000000,  0.256698860000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.334557340000000,  0.420175020000000,  0.756698860000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.420175020000000,  0.756698860000000,  0.334557340000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.420175020000000,  0.743301140000000,  0.834557340000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.420587990000000,  0.920587990000000,  0.579412010000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.579412010000000,  0.420587990000000,  0.920587990000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.579824980000000,  0.256698860000000,  0.165442660000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.579824980000000,  0.243301140000000,  0.665442660000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.665442660000000,  0.579824980000000,  0.243301140000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.665442660000000,  0.920175020000000,  0.743301140000000 ]    mass: 32.065000  - symbol: S  # 65    coordinates: [  0.743301140000000,  0.665442660000000,  0.920175020000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.743301140000000,  0.834557340000000,  0.420175020000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.756698860000000,  0.165442660000000,  0.920175020000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.756698860000000,  0.334557340000000,  0.420175020000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.834557340000000,  0.079824980000000,  0.243301140000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.834557340000000,  0.420175020000000,  0.743301140000000 ]    mass: 32.065000  - symbol: S  # 71    coordinates: [  0.920175020000000,  0.743301140000000,  0.665442660000000 ]    mass: 32.065000  - symbol: S  # 72    coordinates: [  0.920175020000000,  0.756698860000000,  0.165442660000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.087755106331862,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.087755106331862,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.087755106331862 ] # c*unit_cell:  lattice:  - [    11.395348280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.395348280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.395348280000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.222547800000000,  0.777452200000000,  0.277452200000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.223615290000000,  0.537171080000000,  0.066748020000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.433251980000000,  0.776384710000000,  0.037171080000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.462828920000000,  0.566748020000000,  0.276384710000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.537171080000000,  0.066748020000000,  0.223615290000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.566748020000000,  0.276384710000000,  0.462828920000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.722547800000000,  0.722547800000000,  0.722547800000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.722547800000000,  0.777452200000000,  0.222547800000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.723615290000000,  0.962828920000000,  0.933251980000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.723615290000000,  0.537171080000000,  0.433251980000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.776384710000000,  0.037171080000000,  0.433251980000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.777452200000000,  0.277452200000000,  0.222547800000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.933251980000000,  0.723615290000000,  0.962828920000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.933251980000000,  0.776384710000000,  0.462828920000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.962828920000000,  0.933251980000000,  0.723615290000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.962828920000000,  0.566748020000000,  0.223615290000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.037171080000000,  0.433251980000000,  0.776384710000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.037171080000000,  0.066748020000000,  0.276384710000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.066748020000000,  0.223615290000000,  0.537171080000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.066748020000000,  0.276384710000000,  0.037171080000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Ga # 21    coordinates: [  0.222547800000000,  0.722547800000000,  0.777452200000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.223615290000000,  0.962828920000000,  0.566748020000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ga # 23    coordinates: [  0.276384710000000,  0.462828920000000,  0.566748020000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 24    coordinates: [  0.276384710000000,  0.037171080000000,  0.066748020000000 ]    mass: 69.723000    reduced_to: 24  - symbol: Ga # 25    coordinates: [  0.277452200000000,  0.222547800000000,  0.777452200000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.277452200000000,  0.277452200000000,  0.277452200000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.433251980000000,  0.723615290000000,  0.537171080000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.462828920000000,  0.933251980000000,  0.776384710000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 29    coordinates: [  0.537171080000000,  0.433251980000000,  0.723615290000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 30    coordinates: [  0.566748020000000,  0.223615290000000,  0.962828920000000 ]    mass: 69.723000    reduced_to: 30  - symbol: Ga # 31    coordinates: [  0.776384710000000,  0.462828920000000,  0.933251980000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 32    coordinates: [  0.777452200000000,  0.222547800000000,  0.722547800000000 ]    mass: 69.723000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.098980560000000,  0.901019440000000,  0.401019440000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.598980560000000,  0.598980560000000,  0.598980560000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.598980560000000,  0.901019440000000,  0.098980560000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.901019440000000,  0.401019440000000,  0.098980560000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.098980560000000,  0.598980560000000,  0.901019440000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.401019440000000,  0.098980560000000,  0.901019440000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.401019440000000,  0.401019440000000,  0.401019440000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.901019440000000,  0.098980560000000,  0.598980560000000 ]    mass: 72.640000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.420587990000000,  0.579412010000000,  0.079412010000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.579412010000000,  0.079412010000000,  0.420587990000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.920587990000000,  0.920587990000000,  0.920587990000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.920587990000000,  0.579412010000000,  0.420587990000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.079412010000000,  0.420587990000000,  0.579412010000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.079412010000000,  0.079412010000000,  0.079412010000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.079824980000000,  0.243301140000000,  0.834557340000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.079824980000000,  0.256698860000000,  0.334557340000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.165442660000000,  0.579824980000000,  0.256698860000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.165442660000000,  0.920175020000000,  0.756698860000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.243301140000000,  0.834557340000000,  0.079824980000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.243301140000000,  0.665442660000000,  0.579824980000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.256698860000000,  0.165442660000000,  0.579824980000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.256698860000000,  0.334557340000000,  0.079824980000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.334557340000000,  0.079824980000000,  0.256698860000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.334557340000000,  0.420175020000000,  0.756698860000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.420175020000000,  0.756698860000000,  0.334557340000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.420175020000000,  0.743301140000000,  0.834557340000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.420587990000000,  0.920587990000000,  0.579412010000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.579412010000000,  0.420587990000000,  0.920587990000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.579824980000000,  0.256698860000000,  0.165442660000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.579824980000000,  0.243301140000000,  0.665442660000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.665442660000000,  0.579824980000000,  0.243301140000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.665442660000000,  0.920175020000000,  0.743301140000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.743301140000000,  0.665442660000000,  0.920175020000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.743301140000000,  0.834557340000000,  0.420175020000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.756698860000000,  0.165442660000000,  0.920175020000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.756698860000000,  0.334557340000000,  0.420175020000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.834557340000000,  0.079824980000000,  0.243301140000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.834557340000000,  0.420175020000000,  0.743301140000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.920175020000000,  0.743301140000000,  0.665442660000000 ]    mass: 32.065000    reduced_to: 71  - symbol: S  # 72    coordinates: [  0.920175020000000,  0.756698860000000,  0.165442660000000 ]    mass: 32.065000    reduced_to: 72supercell:  lattice:  - [    11.395348280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.395348280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.395348280000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.222547800000000,  0.777452200000000,  0.277452200000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.223615290000000,  0.537171080000000,  0.066748020000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.433251980000000,  0.776384710000000,  0.037171080000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.462828920000000,  0.566748020000000,  0.276384710000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.537171080000000,  0.066748020000000,  0.223615290000000 ]    mass: 69.723000    reduced_to: 5  - 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