# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a2e9ff6-7e9d-4bb0-a2c8-b64c3e71ff6f/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 NaBr / Fm-3m (225) / materials id 22916](https://mdr.nims.go.jp/datasets/40b6c9b7-07a5-4426-9133-2ae72cd3f9bb)

## 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,     2.962227920000000,     2.962227920000000 ] # a  - [     2.962227920000000,     0.000000000000000,     2.962227920000000 ] # b  - [     2.962227920000000,     2.962227920000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.168791873381573,     0.168791873381573,     0.168791873381573 ] # a*  - [     0.168791873381573,    -0.168791873381573,     0.168791873381573 ] # b*  - [     0.168791873381573,     0.168791873381573,    -0.168791873381573 ] # c*unit_cell:  lattice:  - [     5.924455840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.924455840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.924455840000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5supercell:  lattice:  - [    11.848911680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.848911680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.848911680000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Br # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33born_effective_charge:- # 1 (Na)  - [  1.124485570000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.124485570000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.124485570000000 ]- # 2 (Br)  - [ -1.124485570000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.124485570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124485570000000 ]dielectric_constant:  - [  2.947076870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.947076870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.947076870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0173926000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0025914000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000688700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000286200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000688700000000,  0.0000000000000000,  0.0000000000000000 ]  - 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