# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e36447f-e5da-4448-a49b-20e02556ccf1/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 Na2Se / Fm-3m (225) / materials id 1266](https://mdr.nims.go.jp/datasets/4cb28987-2f2a-4ca8-bdbc-28977a8d549e)

## 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,     3.385938110000000,     3.385938110000000 ] # a  - [     3.385938110000000,     0.000000000000000,     3.385938110000000 ] # b  - [     3.385938110000000,     3.385938110000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.147669562690264,     0.147669562690264,     0.147669562690264 ] # a*  - [     0.147669562690264,    -0.147669562690264,     0.147669562690264 ] # b*  - [     0.147669562690264,     0.147669562690264,    -0.147669562690264 ] # c*unit_cell:  lattice:  - [     6.771876220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.771876220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.771876220000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9supercell:  lattice:  - [    13.543752440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.543752440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.543752440000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 33    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 34    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 35    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 37    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 38    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 39    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 40    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Se # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65born_effective_charge:- # 1 (Na)  - [  0.969735810000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.969735810000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.969735810000000 ]- # 2 (Na)  - [  0.969735810000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.969735810000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.969735810000000 ]- # 3 (Se)  - [ -1.939471610000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.939471610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.939471610000000 ]dielectric_constant:  - [  4.071898320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.071898320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.071898320000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0216441400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003458100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001393900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001277700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001393900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001277700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002592800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000751600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014163300000000,  0.0004733100000000, -0.0000076300000000 ]  - [   0.0002219500000000, -0.0000922600000000,  0.0000003400000000 ]  - [  -0.0001944200000000, -0.0000927600000000,  0.0000000800000000 ]  - [   0.0001004500000000, -0.0000272600000000, -0.0000003400000000 ]  - [  -0.0014163300000000, -0.0004733100000000,  0.0000076300000000 ]  - [   0.0002219500000000,  0.0000922600000000, -0.0000003400000000 ]  - [  -0.0001944200000000,  0.0000927600000000, -0.0000000800000000 ]  - [   0.0001004500000000,  0.0000272600000000,  0.0000003400000000 ]  - [  -0.0006346000000000, -0.0002535200000000, -0.0002535200000000 ]  - [   0.0001648900000000,  0.0000603400000000,  0.0000603400000000 ]  - [  -0.0006329000000000, -0.0002534000000000,  0.0002534000000000 ]  - [   0.0001643500000000,  0.0000600700000000, -0.0000600700000000 ]  - [  -0.0006329000000000,  0.0002534000000000, -0.0002534000000000 ]  - [   0.0001643500000000, -0.0000600700000000,  0.0000600700000000 ]  - [  -0.0006346000000000,  0.0002535200000000,  0.0002535200000000 ]  - [   0.0001648900000000, -0.0000603400000000, -0.0000603400000000 ]  - [  -0.0014163300000000, -0.0000076300000000,  0.0004733100000000 ]  - [   0.0002219500000000,  0.0000003400000000, -0.0000922600000000 ]  - [  -0.0014163300000000,  0.0000076300000000, -0.0004733100000000 ]  - [   0.0002219500000000, -0.0000003400000000,  0.0000922600000000 ]  - [  -0.0001944200000000,  0.0000000800000000, -0.0000927600000000 ]  - [   0.0001004500000000, -0.0000003400000000, -0.0000272600000000 ]  - [  -0.0001944200000000, -0.0000000800000000,  0.0000927600000000 ]  - [   0.0001004500000000,  0.0000003400000000,  0.0000272600000000 ]  - [   0.0003944600000000,  0.0002526300000000,  0.0004574700000000 ]  - [   0.0003943200000000,  0.0002547300000000, -0.0004551300000000 ]  - [   0.0000455900000000, -0.0000598200000000, -0.0000117700000000 ]  - [   0.0000457600000000, -0.0000607900000000,  0.0000118400000000 ]  - [   0.0003944600000000, -0.0002526300000000, -0.0004574700000000 ]  - [   0.0003943200000000, -0.0002547300000000,  0.0004551300000000 ]  - 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