# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8cb336b8-787d-464c-9e5d-db376e8ca00b/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 Na2AlH4ClO4 / P4/nmm (129) / materials id 643248](https://mdr.nims.go.jp/datasets/60331825-c9e4-465a-b2b9-1e7dcc9f7522)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.548814630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.548814630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.945551680000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.706253990000000,  0.101843860000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.293746010000000,  0.101843860000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.500000000000000,  0.206253990000000,  0.898156140000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.793746010000000,  0.898156140000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.293746010000000,  0.000000000000000,  0.898156140000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.706253990000000,  0.000000000000000,  0.898156140000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.793746010000000,  0.500000000000000,  0.101843860000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.206253990000000,  0.500000000000000,  0.101843860000000 ]    mass: 1.007940  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.786226540000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.213773460000000 ]    mass: 35.453000  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.812885190000000,  0.217261470000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.187114810000000,  0.217261470000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.312885190000000,  0.782738530000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.687114810000000,  0.782738530000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.187114810000000,  0.000000000000000,  0.782738530000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.812885190000000,  0.000000000000000,  0.782738530000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.687114810000000,  0.500000000000000,  0.217261470000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.312885190000000,  0.500000000000000,  0.217261470000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.132471129444067,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.132471129444067,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.202201910869527 ] # c*unit_cell:  lattice:  - [     7.548814630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.548814630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.945551680000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.706253990000000,  0.101843860000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.293746010000000,  0.101843860000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.500000000000000,  0.206253990000000,  0.898156140000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.793746010000000,  0.898156140000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.293746010000000,  0.000000000000000,  0.898156140000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.706253990000000,  0.000000000000000,  0.898156140000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.793746010000000,  0.500000000000000,  0.101843860000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.206253990000000,  0.500000000000000,  0.101843860000000 ]    mass: 1.007940    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.786226540000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.213773460000000 ]    mass: 35.453000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.812885190000000,  0.217261470000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.187114810000000,  0.217261470000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.312885190000000,  0.782738530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.687114810000000,  0.782738530000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.187114810000000,  0.000000000000000,  0.782738530000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.812885190000000,  0.000000000000000,  0.782738530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.687114810000000,  0.500000000000000,  0.217261470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.312885190000000,  0.500000000000000,  0.217261470000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     7.548814630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.548814630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.891103360000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.706253990000000,  0.050921930000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.706253990000000,  0.550921930000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.293746010000000,  0.050921930000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.293746010000000,  0.550921930000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.206253990000000,  0.449078070000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.206253990000000,  0.949078070000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.793746010000000,  0.449078070000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.793746010000000,  0.949078070000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.293746010000000,  0.000000000000000,  0.449078070000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.293746010000000,  0.000000000000000,  0.949078070000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.706253990000000,  0.000000000000000,  0.449078070000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.706253990000000,  0.000000000000000,  0.949078070000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.793746010000000,  0.500000000000000,  0.050921930000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.793746010000000,  0.500000000000000,  0.550921930000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.206253990000000,  0.500000000000000,  0.050921930000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.206253990000000,  0.500000000000000,  0.550921930000000 ]    mass: 1.007940    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.393113270000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.893113270000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.106886730000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.606886730000000 ]    mass: 35.453000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.812885190000000,  0.108630735000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.812885190000000,  0.608630735000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.187114810000000,  0.108630735000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.187114810000000,  0.608630735000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.312885190000000,  0.391369265000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.312885190000000,  0.891369265000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.687114810000000,  0.391369265000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.687114810000000,  0.891369265000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.187114810000000,  0.000000000000000,  0.391369265000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.187114810000000,  0.000000000000000,  0.891369265000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.812885190000000,  0.000000000000000,  0.391369265000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.812885190000000,  0.000000000000000,  0.891369265000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.687114810000000,  0.500000000000000,  0.108630735000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.687114810000000,  0.500000000000000,  0.608630735000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.312885190000000,  0.500000000000000,  0.108630735000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.312885190000000,  0.500000000000000,  0.608630735000000 ]    mass: 15.999400    reduced_to: 47born_effective_charge:- # 1 (Na)  - [  1.066776300000000, -0.066460470000000,  0.031853790000000 ]  - [ -0.066460470000000,  1.066776300000000, -0.031853790000000 ]  - [  0.040220740000000, -0.040220740000000,  1.170656990000000 ]- # 2 (Na)  - [  1.066776300000000, -0.066460470000000, -0.031853790000000 ]  - [ -0.066460470000000,  1.066776300000000,  0.031853790000000 ]  - [ -0.040220740000000,  0.040220740000000,  1.170656990000000 ]- # 3 (Na)  - [  1.066776300000000,  0.066460470000000, -0.031853790000000 ]  - [  0.066460470000000,  1.066776300000000, -0.031853790000000 ]  - [ -0.040220740000000, -0.040220740000000,  1.170656990000000 ]- # 4 (Na)  - [  1.066776300000000,  0.066460470000000,  0.031853790000000 ]  - [  0.066460470000000,  1.066776300000000,  0.031853790000000 ]  - [  0.040220740000000,  0.040220740000000,  1.170656990000000 ]- # 5 (Al)  - [  2.551139170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.551139170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.911210470000000 ]- # 6 (Al)  - [  2.551139170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.551139170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.911210470000000 ]- # 7 (H)  - [  0.308217090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.653502290000000,  0.291141920000000 ]  - [  0.000000000000000,  0.243407050000000,  0.440388570000000 ]- # 8 (H)  - [  0.308217090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.653502290000000, -0.291141920000000 ]  - [  0.000000000000000, -0.243407050000000,  0.440388570000000 ]- # 9 (H)  - [  0.308217090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.653502290000000, -0.291141920000000 ]  - [  0.000000000000000, -0.243407050000000,  0.440388570000000 ]- # 10 (H)  - [  0.308217090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.653502290000000,  0.291141920000000 ]  - [  0.000000000000000,  0.243407050000000,  0.440388570000000 ]- # 11 (H)  - [  0.653502290000000,  0.000000000000000,  0.291141920000000 ]  - [  0.000000000000000,  0.308217090000000,  0.000000000000000 ]  - [  0.243407050000000,  0.000000000000000,  0.440388570000000 ]- # 12 (H)  - [  0.653502290000000,  0.000000000000000, -0.291141920000000 ]  - [  0.000000000000000,  0.308217090000000,  0.000000000000000 ]  - [ -0.243407050000000,  0.000000000000000,  0.440388570000000 ]- # 13 (H)  - [  0.653502290000000,  0.000000000000000, -0.291141920000000 ]  - [  0.000000000000000,  0.308217090000000,  0.000000000000000 ]  - [ -0.243407050000000,  0.000000000000000,  0.440388570000000 ]- # 14 (H)  - [  0.653502290000000,  0.000000000000000,  0.291141920000000 ]  - [  0.000000000000000,  0.308217090000000,  0.000000000000000 ]  - [  0.243407050000000,  0.000000000000000,  0.440388570000000 ]- # 15 (Cl)  - [ -1.099937570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.099937570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.159742590000000 ]- # 16 (Cl)  - [ -1.099937570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.099937570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.159742590000000 ]- # 17 (O)  - [ -1.132830090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.621266380000000,  0.137697080000000 ]  - [  0.000000000000000,  0.051937170000000, -1.213584040000000 ]- # 18 (O)  - [ -1.132830090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.621266380000000, -0.137697080000000 ]  - [  0.000000000000000, -0.051937170000000, -1.213584040000000 ]- # 19 (O)  - [ -1.132830090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.621266380000000, -0.137697080000000 ]  - [  0.000000000000000, -0.051937170000000, -1.213584040000000 ]- # 20 (O)  - [ -1.132830090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.621266380000000,  0.137697080000000 ]  - [  0.000000000000000,  0.051937170000000, -1.213584040000000 ]- # 21 (O)  - [ -1.621266380000000,  0.000000000000000,  0.137697080000000 ]  - [  0.000000000000000, -1.132830090000000,  0.000000000000000 ]  - [  0.051937170000000,  0.000000000000000, -1.213584040000000 ]- # 22 (O)  - [ -1.621266380000000,  0.000000000000000, -0.137697080000000 ]  - [  0.000000000000000, -1.132830090000000,  0.000000000000000 ]  - [ -0.051937170000000,  0.000000000000000, -1.213584040000000 ]- # 23 (O)  - [ -1.621266380000000,  0.000000000000000, -0.137697080000000 ]  - [  0.000000000000000, -1.132830090000000,  0.000000000000000 ]  - [ -0.051937170000000,  0.000000000000000, -1.213584040000000 ]- # 24 (O)  - [ -1.621266380000000,  0.000000000000000,  0.137697080000000 ]  - [  0.000000000000000, -1.132830090000000,  0.000000000000000 ]  - [  0.051937170000000,  0.000000000000000, -1.213584040000000 ]dielectric_constant:  - [  2.436349470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.436349470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.390109920000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0254844500000000, -0.0047862400000000,  0.0082155700000000 ]  - [  -0.0007297100000000, -0.0001065200000000, -0.0000121200000000 ]  - [   0.0014360100000000, -0.0001092000000000, -0.0004536900000000 ]  - [   0.0006096200000000,  0.0000205600000000,  0.0001323100000000 ]  - [   0.0062828200000000, -0.0001996600000000,  0.0002112600000000 ]  - [   0.0007103900000000, -0.0000714100000000, -0.0000352900000000 ]  - [  -0.0018034000000000,  0.0002002000000000, -0.0004411300000000 ]  - [  -0.0006150700000000,  0.0000713400000000,  0.0001411100000000 ]  - [   0.0007955100000000,  0.0039857400000000, -0.0041339900000000 ]  - [   0.0011142000000000,  0.0017429600000000,  0.0022181300000000 ]  - [   0.0011441900000000,  0.0017290900000000,  0.0022040900000000 ]  - 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