# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24e93086-7b45-4c09-868a-1b5735d7d71f/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 NaH / Fm-3m (225) / materials id 23870](https://mdr.nims.go.jp/datasets/14665aa1-04e8-4981-a70f-e4f8f6d3b146)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.377645770000000,     2.377645770000000 ] # a  - [     2.377645770000000,     0.000000000000000,     2.377645770000000 ] # b  - [     2.377645770000000,     2.377645770000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [    -0.210292048676368,     0.210292048676368,     0.210292048676368 ] # a*  - [     0.210292048676368,    -0.210292048676368,     0.210292048676368 ] # b*  - [     0.210292048676368,     0.210292048676368,    -0.210292048676368 ] # c*unit_cell:  lattice:  - [     4.755291540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.755291540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.755291540000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5supercell:  lattice:  - [     9.510583080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.510583080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.510583080000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Na # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33born_effective_charge:- # 1 (H)  - [ -0.951022660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.951022660000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.951022660000000 ]- # 2 (Na)  - [  0.951022660000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.951022660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.951022660000000 ]dielectric_constant:  - [  3.260175400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.260175400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.260175400000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0198721400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011078900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005401000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005645600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005401000000000,  0.0000000000000000,  0.0000000000000000 ]  - 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