# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a73c652f-370c-446b-8f5a-a8ef5cdcfea3/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 Rb2S / Fm-3m (225) / materials id 8041](https://mdr.nims.go.jp/datasets/f72b5aa6-e313-43b1-9f24-d628108c25e3)

## 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,     3.858963680000000,     3.858963680000000 ] # a  - [     3.858963680000000,     0.000000000000000,     3.858963680000000 ] # b  - [     3.858963680000000,     3.858963680000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [    -0.129568464868267,     0.129568464868267,     0.129568464868267 ] # a*  - [     0.129568464868267,    -0.129568464868267,     0.129568464868267 ] # b*  - [     0.129568464868267,     0.129568464868267,    -0.129568464868267 ] # c*unit_cell:  lattice:  - [     7.717927360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.717927360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.717927360000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 6supercell:  lattice:  - [    15.435854720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.435854720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.435854720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: Rb # 33    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 35    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 36    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 37    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 38    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 39    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 40    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 60    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 61    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 62    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 63    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 64    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 65    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 66    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 67    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 68    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 70    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 71    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 73    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 74    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 75    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 78    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 79    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 80    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 82    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 83    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 84    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 85    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 86    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 87    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 88    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 41born_effective_charge:- # 1 (S)  - [ -1.987071820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.987071820000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.987071820000000 ]- # 2 (Rb)  - [  0.993535910000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.993535910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.993535910000000 ]- # 3 (Rb)  - [  0.993535910000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.993535910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.993535910000000 ]dielectric_constant:  - [  3.280708720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.280708720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.280708720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0262923700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011834500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005704600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005785700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005704600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005785700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001310400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001802800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017036900000000, -0.0000008700000000, -0.0000008700000000 ]  - [   0.0005816600000000,  0.0000002700000000,  0.0000002700000000 ]  - [  -0.0017036900000000,  0.0000008700000000, -0.0000008700000000 ]  - [   0.0005816600000000, -0.0000002700000000,  0.0000002700000000 ]  - [  -0.0017036900000000, -0.0000008700000000,  0.0000008700000000 ]  - [   0.0005816600000000,  0.0000002700000000, -0.0000002700000000 ]  - [  -0.0017036900000000,  0.0000008700000000,  0.0000008700000000 ]  - [   0.0005816600000000, -0.0000002700000000, -0.0000002700000000 ]  - [   0.0010506700000000,  0.0000000000000000,  0.0015125700000000 ]  - [   0.0010525100000000,  0.0000000000000000, -0.0015107900000000 ]  - [  -0.0000154900000000,  0.0000000000000000,  0.0002095800000000 ]  - [  -0.0000144900000000,  0.0000000000000000, -0.0002089500000000 ]  - [   0.0010506700000000,  0.0000000000000000, -0.0015125700000000 ]  - [   0.0010525100000000,  0.0000000000000000,  0.0015107900000000 ]  - [  -0.0000154900000000,  0.0000000000000000, -0.0002095800000000 ]  - 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