# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1b140c8-1976-4009-b121-fb5e78e048bd/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 Sc2MnS4 / Fd-3m (227) / materials id 3930](https://mdr.nims.go.jp/datasets/bc14dd07-c05c-4ff5-bdc9-ddfaf94cdf92)

## 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,     5.084371610000000,     5.084371610000000 ] # a  - [     5.084371610000000,     0.000000000000000,     5.084371610000000 ] # b  - [     5.084371610000000,     5.084371610000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.376814080000000,  0.869557760000000,  0.376814080000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.873185920000000,  0.873185920000000,  0.380442240000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.376814080000000,  0.376814080000000,  0.869557760000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.873185920000000,  0.873185920000000,  0.873185920000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.380442240000000,  0.873185920000000,  0.873185920000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.376814080000000,  0.376814080000000,  0.376814080000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.869557760000000,  0.376814080000000,  0.376814080000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.873185920000000,  0.380442240000000,  0.873185920000000 ]    mass: 32.065000  - symbol: Sc # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912  - symbol: Sc # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Mn # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 54.938045  - symbol: Mn # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045  reciprocal_lattice: # without 2pi  - [    -0.098340569563522,     0.098340569563522,     0.098340569563522 ] # a*  - [     0.098340569563522,    -0.098340569563522,     0.098340569563522 ] # b*  - [     0.098340569563522,     0.098340569563522,    -0.098340569563522 ] # c*unit_cell:  lattice:  - [    10.168743220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.168743220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.168743220000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.623185920000000,  0.376814080000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.626814080000000,  0.626814080000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.123185920000000,  0.123185920000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.873185920000000,  0.373185920000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.873185920000000,  0.626814080000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.876814080000000,  0.376814080000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.876814080000000,  0.123185920000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.126814080000000,  0.373185920000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.623185920000000,  0.876814080000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.626814080000000,  0.126814080000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.123185920000000,  0.623185920000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.873185920000000,  0.873185920000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.873185920000000,  0.126814080000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.876814080000000,  0.876814080000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.876814080000000,  0.623185920000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.126814080000000,  0.873185920000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.123185920000000,  0.376814080000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.126814080000000,  0.626814080000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.623185920000000,  0.123185920000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.373185920000000,  0.373185920000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.373185920000000,  0.626814080000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.376814080000000,  0.376814080000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.376814080000000,  0.123185920000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.626814080000000,  0.373185920000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.123185920000000,  0.876814080000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.126814080000000,  0.126814080000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.623185920000000,  0.623185920000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.373185920000000,  0.873185920000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.373185920000000,  0.126814080000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.376814080000000,  0.876814080000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.376814080000000,  0.623185920000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.626814080000000,  0.873185920000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Sc # 33    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 35    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 37    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 38    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 39    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 40    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 42    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 43    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 45    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 46    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 47    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Mn # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 50  - symbol: Mn # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 50  - symbol: Mn # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 50  - symbol: Mn # 55    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 50supercell:  lattice:  - [    10.168743220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.168743220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.168743220000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.623185920000000,  0.376814080000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.626814080000000,  0.626814080000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.123185920000000,  0.123185920000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.873185920000000,  0.373185920000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.873185920000000,  0.626814080000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.876814080000000,  0.376814080000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.876814080000000,  0.123185920000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.126814080000000,  0.373185920000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.623185920000000,  0.876814080000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.626814080000000,  0.126814080000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.123185920000000,  0.623185920000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.873185920000000,  0.873185920000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.873185920000000,  0.126814080000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.876814080000000,  0.876814080000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.876814080000000,  0.623185920000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.126814080000000,  0.873185920000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.123185920000000,  0.376814080000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.126814080000000,  0.626814080000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.623185920000000,  0.123185920000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.373185920000000,  0.373185920000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.373185920000000,  0.626814080000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.376814080000000,  0.376814080000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.376814080000000,  0.123185920000000,  0.123185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.626814080000000,  0.373185920000000,  0.126814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.123185920000000,  0.876814080000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.126814080000000,  0.126814080000000,  0.873185920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.623185920000000,  0.623185920000000,  0.376814080000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.373185920000000,  0.873185920000000,  0.373185920000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.373185920000000,  0.126814080000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.376814080000000,  0.876814080000000,  0.876814080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.376814080000000,  0.623185920000000,  0.623185920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.626814080000000,  0.873185920000000,  0.626814080000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Sc # 33    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 35    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 37    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 38    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 39    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 40    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 42    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 43    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 45    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 46    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 47    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Mn # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 50  - symbol: Mn # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 50  - symbol: Mn # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 54.938045    reduced_to: 50  - symbol: Mn # 55    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 54.938045    reduced_to: 49  - symbol: Mn # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 54.938045    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0771863600000000,  0.0266966000000000, -0.0266966000000000 ]  - [   0.0004272800000000, -0.0000314400000000, -0.0002738400000000 ]  - [  -0.0004141900000000, -0.0006342900000000, -0.0000728500000000 ]  - [   0.0016978500000000,  0.0000141800000000, -0.0031675800000000 ]  - [   0.0016978500000000,  0.0031675800000000, -0.0000141800000000 ]  - [   0.0013970400000000, -0.0000430800000000,  0.0046465200000000 ]  - [   0.0013970400000000, -0.0046465200000000,  0.0000430800000000 ]  - [   0.0059901400000000,  0.0004290800000000, -0.0004290800000000 ]  - [  -0.0012482000000000, -0.0001783100000000,  0.0001783100000000 ]  - [   0.0004272800000000,  0.0002738400000000,  0.0000314400000000 ]  - [  -0.0004141900000000,  0.0000728500000000,  0.0006342900000000 ]  - 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