# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c984e515-b32e-4f72-bffa-264ecc39cccc/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 AgClO4 / I-42m (121) / materials id 22993](https://mdr.nims.go.jp/datasets/93780833-7697-4eec-b0f2-6de17171c5b7)

## 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: "I-42m"  number: 121  Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.441805380000000,     2.441805380000000,     3.391422945000000 ] # a  - [     2.441805380000000,    -2.441805380000000,     3.391422945000000 ] # b  - [     2.441805380000000,     2.441805380000000,    -3.391422945000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.702047580000000,  0.044468300000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.297952420000000,  0.297952420000000,  0.342420720000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.044468300000000,  0.702047580000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.955531700000000,  0.955531700000000,  0.657579280000000 ]    mass: 15.999400  - symbol: Cl # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Ag # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.204766524021665,     0.147430741641102 ] # a*  - [     0.204766524021665,     0.000000000000000,     0.147430741641102 ] # b*  - [     0.204766524021665,     0.204766524021665,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.883610760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.883610760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.782845890000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.671210360000000,  0.328789640000000,  0.373257940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.171210360000000,  0.171210360000000,  0.126742060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.328789640000000,  0.671210360000000,  0.373257940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.328789640000000,  0.328789640000000,  0.626742060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.171210360000000,  0.828789640000000,  0.873257940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.671210360000000,  0.671210360000000,  0.626742060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.828789640000000,  0.171210360000000,  0.873257940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.828789640000000,  0.828789640000000,  0.126742060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 11supercell:  lattice:  - [     9.767221520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.767221520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.565691780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.335605180000000,  0.164394820000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.835605180000000,  0.164394820000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.335605180000000,  0.664394820000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.835605180000000,  0.664394820000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.335605180000000,  0.164394820000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.835605180000000,  0.164394820000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.335605180000000,  0.664394820000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.835605180000000,  0.664394820000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.085605180000000,  0.085605180000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.585605180000000,  0.085605180000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.085605180000000,  0.585605180000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.585605180000000,  0.585605180000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.085605180000000,  0.085605180000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.585605180000000,  0.085605180000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.085605180000000,  0.585605180000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.585605180000000,  0.585605180000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.164394820000000,  0.335605180000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.664394820000000,  0.335605180000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.164394820000000,  0.835605180000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.664394820000000,  0.835605180000000,  0.186628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.164394820000000,  0.335605180000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.664394820000000,  0.335605180000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.164394820000000,  0.835605180000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.664394820000000,  0.835605180000000,  0.686628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.164394820000000,  0.164394820000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.664394820000000,  0.164394820000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.164394820000000,  0.664394820000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.664394820000000,  0.664394820000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.164394820000000,  0.164394820000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.664394820000000,  0.164394820000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.164394820000000,  0.664394820000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.664394820000000,  0.664394820000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.085605180000000,  0.414394820000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.585605180000000,  0.414394820000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.085605180000000,  0.914394820000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.585605180000000,  0.914394820000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.085605180000000,  0.414394820000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.585605180000000,  0.414394820000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.085605180000000,  0.914394820000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.585605180000000,  0.914394820000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.335605180000000,  0.335605180000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.835605180000000,  0.335605180000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.335605180000000,  0.835605180000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.835605180000000,  0.835605180000000,  0.313371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.335605180000000,  0.335605180000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.835605180000000,  0.335605180000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 47    coordinates: [  0.335605180000000,  0.835605180000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 48    coordinates: [  0.835605180000000,  0.835605180000000,  0.813371030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 49    coordinates: [  0.414394820000000,  0.085605180000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.914394820000000,  0.085605180000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.414394820000000,  0.585605180000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.914394820000000,  0.585605180000000,  0.436628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.414394820000000,  0.085605180000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 54    coordinates: [  0.914394820000000,  0.085605180000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 55    coordinates: [  0.414394820000000,  0.585605180000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 56    coordinates: [  0.914394820000000,  0.585605180000000,  0.936628970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 57    coordinates: [  0.414394820000000,  0.414394820000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.914394820000000,  0.414394820000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.414394820000000,  0.914394820000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.914394820000000,  0.914394820000000,  0.063371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.414394820000000,  0.414394820000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 62    coordinates: [  0.914394820000000,  0.414394820000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 63    coordinates: [  0.414394820000000,  0.914394820000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 64    coordinates: [  0.914394820000000,  0.914394820000000,  0.563371030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Cl # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Ag # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 81  - symbol: Ag # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 81born_effective_charge:- # 1 (O)  - [ -1.265916290000000,  0.588211560000000,  0.373120780000000 ]  - [  0.588211570000000, -1.265916290000000, -0.373120780000000 ]  - [  0.382499440000000, -0.382499440000000, -1.212526610000000 ]- # 2 (O)  - [ -1.265916290000000, -0.588211570000000, -0.373120780000000 ]  - [ -0.588211560000000, -1.265916290000000, -0.373120780000000 ]  - [ -0.382499440000000, -0.382499440000000, -1.212526610000000 ]- # 3 (O)  - [ -1.265916290000000,  0.588211560000000, -0.373120780000000 ]  - [  0.588211570000000, -1.265916290000000,  0.373120780000000 ]  - [ -0.382499440000000,  0.382499440000000, -1.212526610000000 ]- # 4 (O)  - [ -1.265916290000000, -0.588211570000000,  0.373120780000000 ]  - [ -0.588211560000000, -1.265916290000000,  0.373120780000000 ]  - [  0.382499440000000,  0.382499440000000, -1.212526610000000 ]- # 5 (Cl)  - [  3.608982270000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.608982270000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.466422410000000 ]- # 6 (Ag)  - [  1.454682890000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.454682890000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.383684030000000 ]dielectric_constant:  - [  3.130984130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.130984130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.955778580000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1757846100000000,  0.1094770500000000,  0.0988503100000000 ]  - [   0.0018150500000000, -0.0004098200000000, -0.0006959000000000 ]  - [  -0.0006457400000000, -0.0004066800000000, -0.0002222900000000 ]  - [   0.0006780700000000, -0.0004806700000000, -0.0003281700000000 ]  - [  -0.0001241500000000,  0.0000531600000000, -0.0004285400000000 ]  - [   0.0002306100000000, -0.0000626100000000, -0.0003979300000000 ]  - [  -0.0001072200000000, -0.0000638300000000, -0.0003182700000000 ]  - [   0.0002296100000000, -0.0001604600000000, -0.0004085800000000 ]  - [   0.0007160500000000,  0.0006799300000000,  0.0012092200000000 ]  - [   0.0007314800000000, -0.0011963300000000, -0.0029904900000000 ]  - [   0.0004130200000000, -0.0000483400000000,  0.0014668300000000 ]  - [   0.0004166700000000,  0.0002598800000000,  0.0001772200000000 ]  - [   0.0003238000000000,  0.0004038800000000, -0.0001669800000000 ]  - [   0.0003296700000000,  0.0000814700000000,  0.0004055300000000 ]  - [  -0.0000784800000000, -0.0005157400000000, -0.0004922800000000 ]  - [  -0.0000804900000000, -0.0000760900000000,  0.0002042800000000 ]  - [   0.0141129400000000, -0.0288166500000000, -0.0123941500000000 ]  - [   0.0019986100000000, -0.0000757700000000,  0.0003787100000000 ]  - [  -0.0007959700000000, -0.0000759700000000, -0.0000956300000000 ]  - [   0.0005861900000000, -0.0004659400000000,  0.0007155400000000 ]  - [  -0.0002749600000000,  0.0001995000000000, -0.0005748800000000 ]  - [   0.0001002200000000,  0.0000604500000000, -0.0003142300000000 ]  - [  -0.0002279300000000,  0.0000632000000000, -0.0004004600000000 ]  - 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