# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30d63d96-d31b-466c-9fb9-8e81a0c2c0d1/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 RbPS3 / Immm (71) / materials id 556953](https://mdr.nims.go.jp/datasets/10d3d89d-5e04-4456-88d0-253f3af10aca)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.469480120000000,     4.250718245000000,     4.617100235000000 ] # a  - [     3.469480120000000,    -4.250718245000000,     4.617100235000000 ] # b  - [     3.469480120000000,     4.250718245000000,    -4.617100235000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.260007070000000,  0.500000000000000,  0.760007070000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.739992930000000,  0.500000000000000,  0.239992930000000 ]    mass: 85.467800  - symbol: P  # 3    coordinates: [  0.659470900000000,  0.159470900000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.340529100000000,  0.840529100000000,  0.500000000000000 ]    mass: 30.973762  - symbol: S  # 5    coordinates: [  0.684156470000000,  0.000000000000000,  0.684156470000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.769042780000000,  0.024365280000000,  0.255322500000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.230957220000000,  0.486279720000000,  0.255322500000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.315843530000000,  0.000000000000000,  0.315843530000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.769042780000000,  0.513720280000000,  0.744677500000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.230957220000000,  0.975634720000000,  0.744677500000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.117627179968500,     0.108293078891756 ] # a*  - [     0.144113810342283,     0.000000000000000,     0.108293078891756 ] # b*  - [     0.144113810342283,     0.117627179968500,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.938960240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.501436490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.234200469999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.260007070000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.739992930000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.760007070000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.239992930000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.159470900000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.840529100000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.659470900000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.340529100000000 ]    mass: 30.973762    reduced_to: 6  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.684156470000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.755322500000000,  0.500000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.755322500000000,  0.500000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.315843530000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.244677500000000,  0.500000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.244677500000000,  0.500000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.500000000000000,  0.184156470000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.255322500000000,  0.000000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.255322500000000,  0.000000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 18    coordinates: [  0.500000000000000,  0.815843530000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 19    coordinates: [  0.744677500000000,  0.000000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.744677500000000,  0.000000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 14supercell:  lattice:  - [    13.877920480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.002872979999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.234200469999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.130003535000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.130003535000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.630003535000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.630003535000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.369996465000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.369996465000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.869996465000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.869996465000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.380003535000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.380003535000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.880003535000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.880003535000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.119996465000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.119996465000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.619996465000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.619996465000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.159470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.159470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.159470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.159470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.840529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.840529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.840529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.840529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.659470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.659470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.659470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.659470900000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.340529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.340529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.340529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.340529100000000 ]    mass: 30.973762    reduced_to: 21  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.342078235000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.342078235000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.842078235000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.842078235000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.377661250000000,  0.250000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.877661250000000,  0.250000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.377661250000000,  0.750000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.877661250000000,  0.750000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.377661250000000,  0.250000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.877661250000000,  0.250000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.377661250000000,  0.750000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.877661250000000,  0.750000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.157921765000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.157921765000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.000000000000000,  0.657921765000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.657921765000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.122338750000000,  0.250000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.622338750000000,  0.250000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.122338750000000,  0.750000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.622338750000000,  0.750000000000000,  0.269042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.122338750000000,  0.250000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.622338750000000,  0.250000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.122338750000000,  0.750000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.622338750000000,  0.750000000000000,  0.730957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.250000000000000,  0.092078235000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.750000000000000,  0.092078235000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.250000000000000,  0.592078235000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.750000000000000,  0.592078235000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.127661250000000,  0.000000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.627661250000000,  0.000000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 63    coordinates: [  0.127661250000000,  0.500000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 64    coordinates: [  0.627661250000000,  0.500000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 65    coordinates: [  0.127661250000000,  0.000000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.627661250000000,  0.000000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 67    coordinates: [  0.127661250000000,  0.500000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 68    coordinates: [  0.627661250000000,  0.500000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 69    coordinates: [  0.250000000000000,  0.407921765000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.750000000000000,  0.407921765000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 71    coordinates: [  0.250000000000000,  0.907921765000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 72    coordinates: [  0.750000000000000,  0.907921765000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 73    coordinates: [  0.372338750000000,  0.000000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.872338750000000,  0.000000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 75    coordinates: [  0.372338750000000,  0.500000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 76    coordinates: [  0.872338750000000,  0.500000000000000,  0.769042780000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 77    coordinates: [  0.372338750000000,  0.000000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.872338750000000,  0.000000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.372338750000000,  0.500000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 80    coordinates: [  0.872338750000000,  0.500000000000000,  0.230957220000000 ]    mass: 32.065000    reduced_to: 53born_effective_charge:- # 1 (Rb)  - [  1.300890800000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.192787700000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.260275970000000 ]- # 2 (Rb)  - [  1.300890800000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.192787700000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.260275970000000 ]- # 3 (P)  - [  2.867281250000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.685293030000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.651886400000000 ]- # 4 (P)  - [  2.867281250000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.685293030000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.651886400000000 ]- # 5 (S)  - [ -0.360143150000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.689780290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.038820000000000 ]- # 6 (S)  - [ -1.904014450000000,  0.000000000000000,  0.584369570000000 ]  - [ -0.000000000000000, -0.594150220000000,  0.000000000000000 ]  - [  0.788626070000000, -0.000000000000000, -1.436671180000000 ]- # 7 (S)  - [ -1.904014450000000,  0.000000000000000, -0.584369570000000 ]  - [ -0.000000000000000, -0.594150220000000, -0.000000000000000 ]  - [ -0.788626070000000,  0.000000000000000, -1.436671180000000 ]- # 8 (S)  - [ -0.360143150000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.689780290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.038820000000000 ]- # 9 (S)  - [ -1.904014450000000,  0.000000000000000, -0.584369570000000 ]  - [ -0.000000000000000, -0.594150220000000, -0.000000000000000 ]  - [ -0.788626070000000,  0.000000000000000, -1.436671180000000 ]- # 10 (S)  - [ -1.904014450000000,  0.000000000000000,  0.584369570000000 ]  - [ -0.000000000000000, -0.594150220000000,  0.000000000000000 ]  - [  0.788626070000000, -0.000000000000000, -1.436671180000000 ]dielectric_constant:  - [  4.494482480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.534149500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.420470220000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0147417400000000, -0.0036580500000000,  0.0000000000000000 ]  - [   0.0009645900000000, -0.0036556700000000,  0.0000000000000000 ]  - [  -0.0000726800000000, -0.0036553100000000,  0.0000000000000000 ]  - [   0.0000666300000000, -0.0036554000000000,  0.0000000000000000 ]  - [  -0.0010809200000000,  0.0036508200000000,  0.0000000000000000 ]  - [   0.0006073900000000,  0.0036558200000000,  0.0000000000000000 ]  - 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