# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38b13a9b-4ece-49fb-a557-ad2c96f4fbac/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 CsPS3 / Immm (71) / materials id 504838](https://mdr.nims.go.jp/datasets/90fd561e-d0ee-4db9-ac83-894441f61ea0)

## 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:  - [    -3.553947265000000,     4.429733120000000,     4.721340915000000 ] # a  - [     3.553947265000000,    -4.429733120000000,     4.721340915000000 ] # b  - [     3.553947265000000,     4.429733120000000,    -4.721340915000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.737412730000000,  0.000000000000000,  0.737412730000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.262587270000000,  0.000000000000000,  0.262587270000000 ]    mass: 132.905452  - symbol: P  # 3    coordinates: [  0.656695030000000,  0.656695030000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.343304970000000,  0.343304970000000,  0.000000000000000 ]    mass: 30.973762  - symbol: S  # 5    coordinates: [  0.323738160000000,  0.500000000000000,  0.823738160000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.676261840000000,  0.500000000000000,  0.176261840000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.763681240000000,  0.002569900000000,  0.238888660000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.236318760000000,  0.475207420000000,  0.238888660000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.236318760000000,  0.997430100000000,  0.761111340000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.763681240000000,  0.524792580000000,  0.761111340000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.112873617090503,     0.105902117428434 ] # a*  - [     0.140688637933405,     0.000000000000000,     0.105902117428434 ] # b*  - [     0.140688637933405,     0.112873617090503,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.107894530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.859466240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.442681830000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.237412730000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.762587270000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.737412730000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.262587270000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.656695030000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.343304970000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.156695030000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.843304970000000 ]    mass: 30.973762    reduced_to: 6  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.823738160000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.176261840000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.238888660000000,  0.000000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.238888660000000,  0.000000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.761111340000000,  0.000000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.761111340000000,  0.000000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.500000000000000,  0.323738160000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.676261840000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.738888660000000,  0.500000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 18    coordinates: [  0.738888660000000,  0.500000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 19    coordinates: [  0.261111340000000,  0.500000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.261111340000000,  0.500000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 14supercell:  lattice:  - [    14.215789060000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.718932479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.442681830000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.118706365000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.118706365000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.618706365000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.750000000000000,  0.618706365000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.250000000000000,  0.381293635000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.381293635000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 7    coordinates: [  0.250000000000000,  0.881293635000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.881293635000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 9    coordinates: [  0.000000000000000,  0.368706365000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.500000000000000,  0.368706365000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 11    coordinates: [  0.000000000000000,  0.868706365000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 12    coordinates: [  0.500000000000000,  0.868706365000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 13    coordinates: [  0.000000000000000,  0.131293635000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 14    coordinates: [  0.500000000000000,  0.131293635000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 15    coordinates: [  0.000000000000000,  0.631293635000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 16    coordinates: [  0.500000000000000,  0.631293635000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.656695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.656695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.656695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.656695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.343304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.343304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.343304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.343304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.156695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.156695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.156695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.156695030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.843304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.843304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.843304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.843304970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.411869080000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.411869080000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.911869080000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.911869080000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.088130920000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.088130920000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.000000000000000,  0.588130920000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.588130920000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.119444330000000,  0.000000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.619444330000000,  0.000000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.119444330000000,  0.500000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.619444330000000,  0.500000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.119444330000000,  0.000000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.619444330000000,  0.000000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.119444330000000,  0.500000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.619444330000000,  0.500000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.380555670000000,  0.000000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.880555670000000,  0.000000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.380555670000000,  0.500000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.880555670000000,  0.500000000000000,  0.236318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.380555670000000,  0.000000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.880555670000000,  0.000000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.380555670000000,  0.500000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.880555670000000,  0.500000000000000,  0.763681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.250000000000000,  0.161869080000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.750000000000000,  0.161869080000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.250000000000000,  0.661869080000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.750000000000000,  0.661869080000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.250000000000000,  0.338130920000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.750000000000000,  0.338130920000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 63    coordinates: [  0.250000000000000,  0.838130920000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 64    coordinates: [  0.750000000000000,  0.838130920000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 65    coordinates: [  0.369444330000000,  0.250000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.869444330000000,  0.250000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 67    coordinates: [  0.369444330000000,  0.750000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 68    coordinates: [  0.869444330000000,  0.750000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 69    coordinates: [  0.369444330000000,  0.250000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.869444330000000,  0.250000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 71    coordinates: [  0.369444330000000,  0.750000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 72    coordinates: [  0.869444330000000,  0.750000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 73    coordinates: [  0.130555670000000,  0.250000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.630555670000000,  0.250000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 75    coordinates: [  0.130555670000000,  0.750000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 76    coordinates: [  0.630555670000000,  0.750000000000000,  0.736318760000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 77    coordinates: [  0.130555670000000,  0.250000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.630555670000000,  0.250000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.130555670000000,  0.750000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 80    coordinates: [  0.630555670000000,  0.750000000000000,  0.263681240000000 ]    mass: 32.065000    reduced_to: 53born_effective_charge:- # 1 (Cs)  - [  1.345614550000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.267776210000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.308498270000000 ]- # 2 (Cs)  - [  1.345614550000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.267776210000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.308498270000000 ]- # 3 (P)  - [  2.714211640000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.664040260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.513680930000000 ]- # 4 (P)  - [  2.714211640000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.664040260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.513680930000000 ]- # 5 (S)  - [ -0.455065210000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.707952730000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.985596350000000 ]- # 6 (S)  - [ -0.455065210000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.707952730000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.985596350000000 ]- # 7 (S)  - [ -1.802380490000000,  0.000000000000000, -0.496534730000000 ]  - [ -0.000000000000000, -0.611931870000000, -0.000000000000000 ]  - [ -0.720819960000000,  0.000000000000000, -1.418291420000000 ]- # 8 (S)  - [ -1.802380490000000,  0.000000000000000,  0.496534730000000 ]  - [  0.000000000000000, -0.611931870000000, -0.000000000000000 ]  - [  0.720819960000000, -0.000000000000000, -1.418291420000000 ]- # 9 (S)  - [ -1.802380490000000,  0.000000000000000, -0.496534730000000 ]  - [ -0.000000000000000, -0.611931870000000, -0.000000000000000 ]  - [ -0.720819960000000,  0.000000000000000, -1.418291420000000 ]- # 10 (S)  - [ -1.802380490000000,  0.000000000000000,  0.496534730000000 ]  - [  0.000000000000000, -0.611931870000000, -0.000000000000000 ]  - [  0.720819960000000, -0.000000000000000, -1.418291420000000 ]dielectric_constant:  - [  4.154881540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.346350130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.175166150000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0174140300000000,  0.0041176000000000,  0.0000000000000000 ]  - [   0.0009967200000000,  0.0040187800000000,  0.0000000000000000 ]  - [  -0.0000701000000000,  0.0040186600000000,  0.0000000000000000 ]  - [   0.0000594000000000,  0.0040186900000000,  0.0000000000000000 ]  - [  -0.0004707300000000, -0.0040238800000000,  0.0000000000000000 ]  - [   0.0000920100000000, -0.0040208400000000,  0.0000000000000000 ]  - 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