# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/459faf52-ef90-428f-94f8-9794939a0c36/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 Li2Se / Fm-3m (225) / materials id 2286](https://mdr.nims.go.jp/datasets/c9610ae4-9333-4fc0-8ee8-8915bf8be42d)

## 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,     2.971595560000000,     2.971595560000000 ] # a  - [     2.971595560000000,     0.000000000000000,     2.971595560000000 ] # b  - [     2.971595560000000,     2.971595560000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.168259774893458,     0.168259774893458,     0.168259774893458 ] # a*  - [     0.168259774893458,    -0.168259774893458,     0.168259774893458 ] # b*  - [     0.168259774893458,     0.168259774893458,    -0.168259774893458 ] # c*unit_cell:  lattice:  - [     5.943191120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.943191120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.943191120000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    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:  - [    11.886382240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.886382240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.886382240000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 29    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 30    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 31    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 32    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 33    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 38    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 39    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 40    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 57    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 58    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 59    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 60    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 61    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 62    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 63    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 64    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    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 (Li)  - [  0.943692530000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.943692530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.943692530000000 ]- # 2 (Li)  - [  0.943692530000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.943692530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.943692530000000 ]- # 3 (Se)  - [ -1.887385060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.887385060000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.887385060000000 ]dielectric_constant:  - [  4.478520130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.478520130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.478520130000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0270605000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003503700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001380100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001684700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001380100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001684700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004526800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001005700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000411000000000,  0.0000812600000000,  0.0000812600000000 ]  - [   0.0007428800000000, -0.0003098100000000, -0.0003098100000000 ]  - [   0.0007433600000000, -0.0003064100000000,  0.0003064100000000 ]  - [  -0.0000428500000000,  0.0000861600000000, -0.0000861600000000 ]  - [   0.0007433600000000,  0.0003064100000000, -0.0003064100000000 ]  - [  -0.0000428500000000, -0.0000861600000000,  0.0000861600000000 ]  - [  -0.0000411000000000, -0.0000812600000000, -0.0000812600000000 ]  - [   0.0007428800000000,  0.0003098100000000,  0.0003098100000000 ]  - [  -0.0009675700000000, -0.0004161000000000, -0.0004161000000000 ]  - [   0.0002001900000000,  0.0000836700000000,  0.0000836700000000 ]  - [  -0.0009677400000000, -0.0004155900000000,  0.0004155900000000 ]  - [   0.0002004500000000,  0.0000861100000000, -0.0000861100000000 ]  - [  -0.0009677400000000,  0.0004155900000000, -0.0004155900000000 ]  - [   0.0002004500000000, -0.0000861100000000,  0.0000861100000000 ]  - [  -0.0009675700000000,  0.0004161000000000,  0.0004161000000000 ]  - [   0.0002001900000000, -0.0000836700000000, -0.0000836700000000 ]  - [   0.0051131000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0050126200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000139700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000178900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000139700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000178900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001779200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001723700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005696900000000,  0.0004180800000000,  0.0005575000000000 ]  - [   0.0005650000000000,  0.0004186100000000, -0.0005595800000000 ]  - [   0.0000697000000000, -0.0000863300000000, -0.0000503300000000 ]  - [   0.0000679600000000, -0.0000879100000000,  0.0000470300000000 ]  - [   0.0005696900000000, -0.0004180800000000, -0.0005575000000000 ]  - [   0.0005650000000000, -0.0004186100000000,  0.0005595800000000 ]  - 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