# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e5b0bd6-40c3-4fbf-8b64-c9d82373aa60/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 Mn(InS2)2 / Fd-3m (227) / materials id 22168](https://mdr.nims.go.jp/datasets/0b23eda6-8f16-4965-b77d-16de935177fe)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.192339560000000,     5.192339560000000 ] # a  - [     5.192339560000000,     0.000000000000000,     5.192339560000000 ] # b  - [     5.192339560000000,     5.192339560000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.380786860000000,  0.380786860000000,  0.380786860000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.869213140000000,  0.869213140000000,  0.392360580000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.869213140000000,  0.392360580000000,  0.869213140000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.392360580000000,  0.869213140000000,  0.869213140000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.380786860000000,  0.857639420000000,  0.380786860000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.857639420000000,  0.380786860000000,  0.380786860000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.869213140000000,  0.869213140000000,  0.869213140000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.380786860000000,  0.380786860000000,  0.857639420000000 ]    mass: 32.065000  - symbol: Mn # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045  - symbol: Mn # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 54.938045  - symbol: In # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.096295705283188,     0.096295705283188,     0.096295705283188 ] # a*  - [     0.096295705283188,    -0.096295705283188,     0.096295705283188 ] # b*  - [     0.096295705283188,     0.096295705283188,    -0.096295705283188 ] # c*unit_cell:  lattice:  - [    10.384679119999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.384679119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.384679119999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.380786860000000,  0.880786860000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.130786860000000,  0.130786860000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.130786860000000,  0.869213140000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.869213140000000,  0.130786860000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.119213140000000,  0.880786860000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.380786860000000,  0.619213140000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.869213140000000,  0.869213140000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.119213140000000,  0.619213140000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.380786860000000,  0.380786860000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.130786860000000,  0.630786860000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.130786860000000,  0.369213140000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.869213140000000,  0.630786860000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.119213140000000,  0.380786860000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.380786860000000,  0.119213140000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.869213140000000,  0.369213140000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.119213140000000,  0.119213140000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.880786860000000,  0.880786860000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.630786860000000,  0.130786860000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.630786860000000,  0.869213140000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.369213140000000,  0.130786860000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.619213140000000,  0.880786860000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.880786860000000,  0.619213140000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.369213140000000,  0.869213140000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.619213140000000,  0.619213140000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.880786860000000,  0.380786860000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.630786860000000,  0.630786860000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.630786860000000,  0.369213140000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.369213140000000,  0.630786860000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.619213140000000,  0.380786860000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.880786860000000,  0.119213140000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.369213140000000,  0.369213140000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.619213140000000,  0.119213140000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Mn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: Mn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: Mn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: Mn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: In # 41    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44supercell:  lattice:  - [    10.384679119999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.384679119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.384679119999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.380786860000000,  0.880786860000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.130786860000000,  0.130786860000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.130786860000000,  0.869213140000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.869213140000000,  0.130786860000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.119213140000000,  0.880786860000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.380786860000000,  0.619213140000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.869213140000000,  0.869213140000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.119213140000000,  0.619213140000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.380786860000000,  0.380786860000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.130786860000000,  0.630786860000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.130786860000000,  0.369213140000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.869213140000000,  0.630786860000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.119213140000000,  0.380786860000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.380786860000000,  0.119213140000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.869213140000000,  0.369213140000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.119213140000000,  0.119213140000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.880786860000000,  0.880786860000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.630786860000000,  0.130786860000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.630786860000000,  0.869213140000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.369213140000000,  0.130786860000000,  0.630786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.619213140000000,  0.880786860000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.880786860000000,  0.619213140000000,  0.119213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.369213140000000,  0.869213140000000,  0.369213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.619213140000000,  0.619213140000000,  0.380786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.880786860000000,  0.380786860000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.630786860000000,  0.630786860000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.630786860000000,  0.369213140000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.369213140000000,  0.630786860000000,  0.130786860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.619213140000000,  0.380786860000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.880786860000000,  0.119213140000000,  0.619213140000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.369213140000000,  0.369213140000000,  0.869213140000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.619213140000000,  0.119213140000000,  0.880786860000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Mn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: Mn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: Mn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: Mn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 33  - symbol: Mn # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 34  - symbol: In # 41    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0481790000000000, -0.0148035800000000, -0.0148035800000000 ]  - [   0.0034020100000000, -0.0001179100000000, -0.0000908500000000 ]  - [   0.0034020100000000, -0.0000908500000000, -0.0001179100000000 ]  - [   0.0002320100000000,  0.0008775100000000,  0.0008775100000000 ]  - [  -0.0006019900000000,  0.0041708900000000, -0.0012059100000000 ]  - [  -0.0014337400000000, -0.0042459200000000, -0.0042459200000000 ]  - [  -0.0022394300000000, -0.0005823600000000, -0.0005823600000000 ]  - [  -0.0006019900000000, -0.0012059100000000,  0.0041708900000000 ]  - [   0.0002216300000000,  0.0004141300000000,  0.0004141300000000 ]  - [   0.0001164800000000,  0.0003439000000000, -0.0008276500000000 ]  - [   0.0001164800000000, -0.0008276500000000,  0.0003439000000000 ]  - 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