# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53bdde41-93b1-4706-b3d9-eecfc0d96b56/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 MgSe / Fm-3m (225) / materials id 10760](https://mdr.nims.go.jp/datasets/2ab4716a-887c-4f5d-aeb0-f29cb0b5f57d)

## 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,     2.725474845000000,     2.725474845000000 ] # a  - [     2.725474845000000,     0.000000000000000,     2.725474845000000 ] # b  - [     2.725474845000000,     2.725474845000000,     0.000000000000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.183454270699754,     0.183454270699754,     0.183454270699754 ] # a*  - [     0.183454270699754,    -0.183454270699754,     0.183454270699754 ] # b*  - [     0.183454270699754,     0.183454270699754,    -0.183454270699754 ] # c*unit_cell:  lattice:  - [     5.450949690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.450949690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.450949690000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5supercell:  lattice:  - [    10.901899380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.901899380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.901899380000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Se # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33born_effective_charge:- # 1 (Mg)  - [  2.446427810000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.446427810000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.446427810000000 ]- # 2 (Se)  - [ -2.446427810000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.446427810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.446427810000000 ]dielectric_constant:  - [  6.877587310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.877587310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.877587310000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0390147600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0095403700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012654200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007921400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012654200000000,  0.0000000000000000,  0.0000000000000000 ]  - 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