# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf609858-0f6c-42d6-88b3-0f02a2008b2a/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 La2ZnGa2S6O / P-42_1m (113) / materials id 18129](https://mdr.nims.go.jp/datasets/406914a7-cf2a-4b9d-bb28-3aa420441636)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.287801869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.287801869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.016740160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.761670720000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.238329280000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.666493820000000,  0.435599440000000,  0.261920370000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.333506180000000,  0.564400560000000,  0.261920370000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.564400560000000,  0.666493820000000,  0.738079630000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.435599440000000,  0.333506180000000,  0.738079630000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.935599440000000,  0.166493820000000,  0.261920370000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.166493820000000,  0.064400560000000,  0.738079630000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.833506180000000,  0.935599440000000,  0.738079630000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.064400560000000,  0.833506180000000,  0.261920370000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.632201930000000,  0.867798070000000,  0.280712810000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.867798070000000,  0.367798070000000,  0.719287190000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.132201930000000,  0.632201930000000,  0.719287190000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.367798070000000,  0.132201930000000,  0.280712810000000 ]    mass: 32.065000  - symbol: Zn # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Ga # 17    coordinates: [  0.370995670000000,  0.129004330000000,  0.911535250000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.629004330000000,  0.870995670000000,  0.911535250000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.129004330000000,  0.629004330000000,  0.088464750000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.870995670000000,  0.370995670000000,  0.088464750000000 ]    mass: 69.723000  - symbol: La # 21    coordinates: [  0.155283680000000,  0.344716320000000,  0.492615610000000 ]    mass: 138.905470  - symbol: La # 22    coordinates: [  0.344716320000000,  0.844716320000000,  0.507384390000000 ]    mass: 138.905470  - symbol: La # 23    coordinates: [  0.655283680000000,  0.155283680000000,  0.507384390000000 ]    mass: 138.905470  - symbol: La # 24    coordinates: [  0.844716320000000,  0.655283680000000,  0.492615610000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.107668102097445,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.107668102097445,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.166202955987383 ] # c*unit_cell:  lattice:  - [     9.287801869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.287801869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.016740160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.761670720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.238329280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.666493820000000,  0.435599440000000,  0.261920370000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.333506180000000,  0.564400560000000,  0.261920370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.564400560000000,  0.666493820000000,  0.738079630000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.435599440000000,  0.333506180000000,  0.738079630000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.935599440000000,  0.166493820000000,  0.261920370000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.166493820000000,  0.064400560000000,  0.738079630000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.833506180000000,  0.935599440000000,  0.738079630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.064400560000000,  0.833506180000000,  0.261920370000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.632201930000000,  0.867798070000000,  0.280712810000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.867798070000000,  0.367798070000000,  0.719287190000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.132201930000000,  0.632201930000000,  0.719287190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.367798070000000,  0.132201930000000,  0.280712810000000 ]    mass: 32.065000    reduced_to: 14  - symbol: Zn # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.370995670000000,  0.129004330000000,  0.911535250000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.629004330000000,  0.870995670000000,  0.911535250000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.129004330000000,  0.629004330000000,  0.088464750000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.870995670000000,  0.370995670000000,  0.088464750000000 ]    mass: 69.723000    reduced_to: 20  - symbol: La # 21    coordinates: [  0.155283680000000,  0.344716320000000,  0.492615610000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.344716320000000,  0.844716320000000,  0.507384390000000 ]    mass: 138.905470    reduced_to: 22  - symbol: La # 23    coordinates: [  0.655283680000000,  0.155283680000000,  0.507384390000000 ]    mass: 138.905470    reduced_to: 23  - symbol: La # 24    coordinates: [  0.844716320000000,  0.655283680000000,  0.492615610000000 ]    mass: 138.905470    reduced_to: 24supercell:  lattice:  - [     9.287801869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.287801869999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.033480320000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.380835360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.880835360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.119164640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.619164640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.666493820000000,  0.435599440000000,  0.130960185000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.666493820000000,  0.435599440000000,  0.630960185000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.333506180000000,  0.564400560000000,  0.130960185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.333506180000000,  0.564400560000000,  0.630960185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.564400560000000,  0.666493820000000,  0.369039815000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.564400560000000,  0.666493820000000,  0.869039815000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.435599440000000,  0.333506180000000,  0.369039815000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.435599440000000,  0.333506180000000,  0.869039815000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.935599440000000,  0.166493820000000,  0.130960185000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.935599440000000,  0.166493820000000,  0.630960185000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.166493820000000,  0.064400560000000,  0.369039815000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.166493820000000,  0.064400560000000,  0.869039815000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.833506180000000,  0.935599440000000,  0.369039815000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.833506180000000,  0.935599440000000,  0.869039815000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.064400560000000,  0.833506180000000,  0.130960185000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.064400560000000,  0.833506180000000,  0.630960185000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.632201930000000,  0.867798070000000,  0.140356405000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.632201930000000,  0.867798070000000,  0.640356405000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.867798070000000,  0.367798070000000,  0.359643595000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.867798070000000,  0.367798070000000,  0.859643595000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.132201930000000,  0.632201930000000,  0.359643595000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.132201930000000,  0.632201930000000,  0.859643595000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.367798070000000,  0.132201930000000,  0.140356405000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.367798070000000,  0.132201930000000,  0.640356405000000 ]    mass: 32.065000    reduced_to: 27  - symbol: Zn # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Ga # 33    coordinates: [  0.370995670000000,  0.129004330000000,  0.455767625000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.370995670000000,  0.129004330000000,  0.955767625000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 35    coordinates: [  0.629004330000000,  0.870995670000000,  0.455767625000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.629004330000000,  0.870995670000000,  0.955767625000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 37    coordinates: [  0.129004330000000,  0.629004330000000,  0.044232375000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.129004330000000,  0.629004330000000,  0.544232375000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 39    coordinates: [  0.870995670000000,  0.370995670000000,  0.044232375000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.870995670000000,  0.370995670000000,  0.544232375000000 ]    mass: 69.723000    reduced_to: 39  - symbol: La # 41    coordinates: [  0.155283680000000,  0.344716320000000,  0.246307805000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.155283680000000,  0.344716320000000,  0.746307805000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 43    coordinates: [  0.344716320000000,  0.844716320000000,  0.253692195000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 44    coordinates: [  0.344716320000000,  0.844716320000000,  0.753692195000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 45    coordinates: [  0.655283680000000,  0.155283680000000,  0.253692195000000 ]    mass: 138.905470    reduced_to: 45  - symbol: La # 46    coordinates: [  0.655283680000000,  0.155283680000000,  0.753692195000000 ]    mass: 138.905470    reduced_to: 45  - symbol: La # 47    coordinates: [  0.844716320000000,  0.655283680000000,  0.246307805000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 48    coordinates: [  0.844716320000000,  0.655283680000000,  0.746307805000000 ]    mass: 138.905470    reduced_to: 47born_effective_charge:- # 1 (O)  - [ -2.806779580000000,  0.538835540000000,  0.000000000000000 ]  - [  0.538835540000000, -2.806779580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.668040010000000 ]- # 2 (O)  - [ -2.806779580000000, -0.538835540000000,  0.000000000000000 ]  - [ -0.538835540000000, -2.806779580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.668040010000000 ]- # 3 (S)  - [ -2.156582650000000,  0.091310690000000, -0.166494810000000 ]  - [  0.086431100000000, -2.149163900000000,  0.076097860000000 ]  - [ -0.145971630000000,  0.097116960000000, -1.966687270000000 ]- # 4 (S)  - [ -2.156582650000000,  0.091310690000000,  0.166494810000000 ]  - [  0.086431100000000, -2.149163900000000, -0.076097860000000 ]  - [  0.145971630000000, -0.097116960000000, -1.966687270000000 ]- # 5 (S)  - [ -2.149163900000000, -0.086431100000000,  0.076097860000000 ]  - [ -0.091310690000000, -2.156582650000000,  0.166494810000000 ]  - [  0.097116960000000,  0.145971630000000, -1.966687270000000 ]- # 6 (S)  - [ -2.149163900000000, -0.086431100000000, -0.076097860000000 ]  - [ -0.091310690000000, -2.156582650000000, -0.166494810000000 ]  - [ -0.097116960000000, -0.145971630000000, -1.966687270000000 ]- # 7 (S)  - [ -2.149163900000000,  0.086431100000000,  0.076097860000000 ]  - [  0.091310690000000, -2.156582650000000, -0.166494810000000 ]  - [  0.097116960000000, -0.145971630000000, -1.966687270000000 ]- # 8 (S)  - [ -2.156582650000000, -0.091310690000000,  0.166494810000000 ]  - [ -0.086431100000000, -2.149163900000000,  0.076097860000000 ]  - [  0.145971630000000,  0.097116960000000, -1.966687270000000 ]- # 9 (S)  - [ -2.156582650000000, -0.091310690000000, -0.166494810000000 ]  - [ -0.086431100000000, -2.149163900000000, -0.076097860000000 ]  - [ -0.145971630000000, -0.097116960000000, -1.966687270000000 ]- # 10 (S)  - [ -2.149163900000000,  0.086431100000000, -0.076097860000000 ]  - [  0.091310690000000, -2.156582650000000,  0.166494810000000 ]  - [ -0.097116960000000,  0.145971630000000, -1.966687270000000 ]- # 11 (S)  - [ -1.873067870000000,  0.233804390000000,  0.174597140000000 ]  - [  0.233804390000000, -1.873067870000000, -0.174597140000000 ]  - [  0.159158750000000, -0.159158750000000, -2.567122710000000 ]- # 12 (S)  - [ -1.873067870000000, -0.233804390000000,  0.174597140000000 ]  - [ -0.233804390000000, -1.873067870000000,  0.174597140000000 ]  - [  0.159158750000000,  0.159158750000000, -2.567122710000000 ]- # 13 (S)  - [ -1.873067870000000, -0.233804390000000, -0.174597140000000 ]  - [ -0.233804390000000, -1.873067870000000, -0.174597140000000 ]  - [ -0.159158750000000, -0.159158750000000, -2.567122710000000 ]- # 14 (S)  - [ -1.873067870000000,  0.233804390000000, -0.174597140000000 ]  - [  0.233804390000000, -1.873067870000000,  0.174597140000000 ]  - [ -0.159158750000000,  0.159158750000000, -2.567122710000000 ]- # 15 (Zn)  - [  2.030060800000000,  0.009610230000000,  0.000000000000000 ]  - [ -0.009610230000000,  2.030060800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.342038800000000 ]- # 16 (Zn)  - [  2.030060800000000, -0.009610230000000,  0.000000000000000 ]  - [  0.009610230000000,  2.030060800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.342038800000000 ]- # 17 (Ga)  - [  2.229873680000000,  0.159962880000000,  0.059404460000000 ]  - [  0.159962880000000,  2.229873680000000, -0.059404460000000 ]  - [  0.106977750000000, -0.106977750000000,  3.349031840000000 ]- # 18 (Ga)  - [  2.229873680000000,  0.159962880000000, -0.059404460000000 ]  - [  0.159962880000000,  2.229873680000000,  0.059404460000000 ]  - [ -0.106977750000000,  0.106977750000000,  3.349031840000001 ]- # 19 (Ga)  - [  2.229873680000000, -0.159962880000000,  0.059404460000000 ]  - [ -0.159962880000000,  2.229873680000000,  0.059404460000000 ]  - [  0.106977750000000,  0.106977750000000,  3.349031840000001 ]- # 20 (Ga)  - [  2.229873680000000, -0.159962880000000, -0.059404460000000 ]  - [ -0.159962880000000,  2.229873680000000, -0.059404460000000 ]  - [ -0.106977750000000, -0.106977750000000,  3.349031840000001 ]- # 21 (La)  - [  4.337300130000000, -0.222056220000000,  0.287861350000000 ]  - [ -0.222056220000000,  4.337300130000000, -0.287861350000000 ]  - [  0.186611670000000, -0.186611670000000,  3.314466020000000 ]- # 22 (La)  - [  4.337300130000000,  0.222056220000000,  0.287861350000000 ]  - [  0.222056220000000,  4.337300130000000,  0.287861350000000 ]  - [  0.186611670000000,  0.186611670000000,  3.314466020000001 ]- # 23 (La)  - [  4.337300130000000,  0.222056220000000, -0.287861350000000 ]  - [  0.222056220000000,  4.337300130000000, -0.287861350000000 ]  - [ -0.186611670000000, -0.186611670000000,  3.314466020000001 ]- # 24 (La)  - [  4.337300130000000, -0.222056220000000, -0.287861350000000 ]  - [ -0.222056220000000,  4.337300130000000,  0.287861350000000 ]  - [ -0.186611670000000,  0.186611670000000,  3.314466020000001 ]dielectric_constant:  - [  6.016065040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.016065040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.316479420000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1138736700000000,  0.0697937600000000, -0.0005366200000000 ]  - [  -0.0006396000000000,  0.0007685200000000,  0.0003185800000000 ]  - [   0.0009971700000000, -0.0000033600000000, -0.0003233700000000 ]  - [   0.0003549600000000,  0.0000040900000000, -0.0003177700000000 ]  - [  -0.0006337900000000,  0.0022530800000000, -0.0018846600000000 ]  - [  -0.0006820600000000,  0.0001529100000000, -0.0004829900000000 ]  - [   0.0004229300000000,  0.0014003900000000,  0.0008887200000000 ]  - [   0.0003781800000000, -0.0006826500000000, -0.0005083600000000 ]  - [  -0.0035626200000000, -0.0051635800000000,  0.0001005000000000 ]  - [  -0.0009139600000000, -0.0009873000000000,  0.0005314700000000 ]  - [  -0.0026827600000000, -0.0041298200000000,  0.0009054500000000 ]  - 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