# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d0faae3-221e-48e1-ba0c-21f2ec5ce6d6/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 Lu2MgS4 / Fd-3m (227) / materials id 14304](https://mdr.nims.go.jp/datasets/13711f29-a690-4675-bde4-c737cc28b676)

## 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,     5.431120070000000,     5.431120070000000 ] # a  - [     5.431120070000000,     0.000000000000000,     5.431120070000000 ] # b  - [     5.431120070000000,     5.431120070000000,     0.000000000000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000  - symbol: S  # 3    coordinates: [  0.381115060000000,  0.381115060000000,  0.381115060000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.868884940000000,  0.393345180000000,  0.868884940000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.868884940000000,  0.868884940000000,  0.868884940000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.381115060000000,  0.381115060000000,  0.856654820000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.381115060000000,  0.856654820000000,  0.381115060000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.393345180000000,  0.868884940000000,  0.868884940000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.868884940000000,  0.868884940000000,  0.393345180000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.856654820000000,  0.381115060000000,  0.381115060000000 ]    mass: 32.065000  - symbol: Lu # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800  - symbol: Lu # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 14    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [    -0.092062041265090,     0.092062041265090,     0.092062041265090 ] # a*  - [     0.092062041265090,    -0.092062041265090,     0.092062041265090 ] # b*  - [     0.092062041265090,     0.092062041265090,    -0.092062041265090 ] # c*unit_cell:  lattice:  - [    10.862240140000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.862240140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.862240140000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.881115060000000,  0.881115060000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.131115060000000,  0.868884940000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.868884940000000,  0.368884940000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.118884940000000,  0.118884940000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.618884940000000,  0.381115060000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.868884940000000,  0.131115060000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.631115060000000,  0.131115060000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.881115060000000,  0.118884940000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.881115060000000,  0.381115060000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 18    coordinates: [  0.131115060000000,  0.368884940000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.868884940000000,  0.868884940000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 20    coordinates: [  0.118884940000000,  0.618884940000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 21    coordinates: [  0.618884940000000,  0.881115060000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.868884940000000,  0.631115060000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.631115060000000,  0.631115060000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.881115060000000,  0.618884940000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.381115060000000,  0.881115060000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.631115060000000,  0.868884940000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 27    coordinates: [  0.368884940000000,  0.368884940000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.618884940000000,  0.118884940000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 29    coordinates: [  0.118884940000000,  0.381115060000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.368884940000000,  0.131115060000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 31    coordinates: [  0.131115060000000,  0.131115060000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.381115060000000,  0.118884940000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.381115060000000,  0.381115060000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.631115060000000,  0.368884940000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.368884940000000,  0.868884940000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.618884940000000,  0.618884940000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.118884940000000,  0.881115060000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.368884940000000,  0.631115060000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.131115060000000,  0.631115060000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.381115060000000,  0.618884940000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Lu # 41    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 44    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 45    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 48    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 50    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 53    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 54    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44supercell:  lattice:  - [    10.862240140000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.862240140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.862240140000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.881115060000000,  0.881115060000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.131115060000000,  0.868884940000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.868884940000000,  0.368884940000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.118884940000000,  0.118884940000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.618884940000000,  0.381115060000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.868884940000000,  0.131115060000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.631115060000000,  0.131115060000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.881115060000000,  0.118884940000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.881115060000000,  0.381115060000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 18    coordinates: [  0.131115060000000,  0.368884940000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.868884940000000,  0.868884940000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 20    coordinates: [  0.118884940000000,  0.618884940000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 21    coordinates: [  0.618884940000000,  0.881115060000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.868884940000000,  0.631115060000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.631115060000000,  0.631115060000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.881115060000000,  0.618884940000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.381115060000000,  0.881115060000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.631115060000000,  0.868884940000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 27    coordinates: [  0.368884940000000,  0.368884940000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.618884940000000,  0.118884940000000,  0.881115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 29    coordinates: [  0.118884940000000,  0.381115060000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.368884940000000,  0.131115060000000,  0.631115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 31    coordinates: [  0.131115060000000,  0.131115060000000,  0.868884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.381115060000000,  0.118884940000000,  0.118884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.381115060000000,  0.381115060000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.631115060000000,  0.368884940000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.368884940000000,  0.868884940000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.618884940000000,  0.618884940000000,  0.381115060000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.118884940000000,  0.881115060000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.368884940000000,  0.631115060000000,  0.131115060000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.131115060000000,  0.631115060000000,  0.368884940000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.381115060000000,  0.618884940000000,  0.618884940000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Lu # 41    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 44    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 45    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 48    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 50    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 44  - symbol: Lu # 53    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 54    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0555111100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003958200000000, -0.0007027300000000,  0.0007027300000000 ]  - [  -0.0019566000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003958200000000,  0.0007027300000000, -0.0007027300000000 ]  - [   0.0010952100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004083300000000,  0.0007045900000000,  0.0007045900000000 ]  - [   0.0010952100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004083300000000, -0.0007045900000000, -0.0007045900000000 ]  - [   0.0013563100000000, -0.0004510300000000, -0.0002632700000000 ]  - [   0.0113856000000000, -0.0099914600000000,  0.0099914600000000 ]  - [   0.0002205200000000,  0.0010613500000000,  0.0010613500000000 ]  - 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