# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e79dfe9b-b340-4b4a-9ed8-a3a0b4c8e039/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 BaSe / Fm-3m (225) / materials id 1253](https://mdr.nims.go.jp/datasets/a5123359-1755-4017-b12f-be0667de5315)

## 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,     3.291047480000000,     3.291047480000000 ] # a  - [     3.291047480000000,     0.000000000000000,     3.291047480000000 ] # b  - [     3.291047480000000,     3.291047480000000,     0.000000000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.151927312820172,     0.151927312820172,     0.151927312820172 ] # a*  - [     0.151927312820172,    -0.151927312820172,     0.151927312820172 ] # b*  - [     0.151927312820172,     0.151927312820172,    -0.151927312820172 ] # c*unit_cell:  lattice:  - [     6.582094960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.582094960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.582094960000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5supercell:  lattice:  - [    13.164189920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.164189920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.164189920000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Ba # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 33born_effective_charge:- # 1 (Se)  - [ -2.746087620000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.746087620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.746087620000000 ]- # 2 (Ba)  - [  2.746087620000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.746087620000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.746087620000000 ]dielectric_constant:  - [  6.078812600000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.078812600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.078812600000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0341713700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0061372500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000946400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007492700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000946400000000,  0.0000000000000000,  0.0000000000000000 ]  - 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