# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a7f2a49-2262-4b85-9a33-2894d4175820/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 KPS3 / Immm (71) / materials id 8267](https://mdr.nims.go.jp/datasets/1e37c8a9-72f8-40fb-b155-e40af8f99f9a)

## 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:  - [    -3.416468075000000,     4.114458925000000,     4.540232690000000 ] # a  - [     3.416468075000000,    -4.114458925000000,     4.540232690000000 ] # b  - [     3.416468075000000,     4.114458925000000,    -4.540232690000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.838522160000000,  0.838522160000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.161477840000000,  0.161477840000000,  0.000000000000000 ]    mass: 30.973762  - symbol: S  # 3    coordinates: [  0.726603700000000,  0.478555370000000,  0.751951670000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.273396300000000,  0.025347970000000,  0.751951670000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.809498150000000,  0.000000000000000,  0.809498150000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.190501850000000,  0.000000000000000,  0.190501850000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.273396300000000,  0.521444630000000,  0.248048330000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.726603700000000,  0.974652030000000,  0.248048330000000 ]    mass: 32.065000  - symbol: K  # 9    coordinates: [  0.755859310000000,  0.500000000000000,  0.255859310000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.244140690000000,  0.500000000000000,  0.744140690000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.121522661694818,     0.110126514242599 ] # a*  - [     0.146349969917398,     0.000000000000000,     0.110126514242599 ] # b*  - [     0.146349969917398,     0.121522661694818,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.832936150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.228917850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.080465380000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.338522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.661477840000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.838522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.161477840000000 ]    mass: 30.973762    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.251951670000000,  0.500000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.251951670000000,  0.500000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.309498150000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.690501850000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.748048330000000,  0.500000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.748048330000000,  0.500000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.751951670000000,  0.000000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.751951670000000,  0.000000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.809498150000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 14    coordinates: [  0.000000000000000,  0.190501850000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 15    coordinates: [  0.248048330000000,  0.000000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.248048330000000,  0.000000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 10  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.255859310000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.000000000000000,  0.744140690000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.500000000000000,  0.755859310000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.244140690000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 18supercell:  lattice:  - [    13.665872300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.457835700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.080465380000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.338522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.338522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.338522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.338522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.661477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.661477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.661477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.661477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.838522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.838522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.838522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.838522160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.161477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.161477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.161477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.161477840000000 ]    mass: 30.973762    reduced_to: 5  - symbol: S  # 17    coordinates: [  0.125975835000000,  0.250000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.625975835000000,  0.250000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.125975835000000,  0.750000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.625975835000000,  0.750000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.125975835000000,  0.250000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.625975835000000,  0.250000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.125975835000000,  0.750000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.625975835000000,  0.750000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.250000000000000,  0.154749075000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.750000000000000,  0.154749075000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.250000000000000,  0.654749075000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.750000000000000,  0.654749075000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.250000000000000,  0.345250925000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.750000000000000,  0.345250925000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.250000000000000,  0.845250925000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.750000000000000,  0.845250925000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.374024165000000,  0.250000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.874024165000000,  0.250000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.374024165000000,  0.750000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.874024165000000,  0.750000000000000,  0.773396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.374024165000000,  0.250000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.874024165000000,  0.250000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.374024165000000,  0.750000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.874024165000000,  0.750000000000000,  0.226603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.375975835000000,  0.000000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.875975835000000,  0.000000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 43    coordinates: [  0.375975835000000,  0.500000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 44    coordinates: [  0.875975835000000,  0.500000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 45    coordinates: [  0.375975835000000,  0.000000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.875975835000000,  0.000000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 47    coordinates: [  0.375975835000000,  0.500000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 48    coordinates: [  0.875975835000000,  0.500000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.404749075000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 50    coordinates: [  0.500000000000000,  0.404749075000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 51    coordinates: [  0.000000000000000,  0.904749075000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 52    coordinates: [  0.500000000000000,  0.904749075000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 53    coordinates: [  0.000000000000000,  0.095250925000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 54    coordinates: [  0.500000000000000,  0.095250925000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.595250925000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.595250925000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 57    coordinates: [  0.124024165000000,  0.000000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.624024165000000,  0.000000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.124024165000000,  0.500000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.624024165000000,  0.500000000000000,  0.273396300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.124024165000000,  0.000000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.624024165000000,  0.000000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 63    coordinates: [  0.124024165000000,  0.500000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 64    coordinates: [  0.624024165000000,  0.500000000000000,  0.726603700000000 ]    mass: 32.065000    reduced_to: 37  - symbol: K  # 65    coordinates: [  0.000000000000000,  0.127929655000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.500000000000000,  0.127929655000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.627929655000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 68    coordinates: [  0.500000000000000,  0.627929655000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 69    coordinates: [  0.000000000000000,  0.372070345000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.500000000000000,  0.372070345000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 71    coordinates: [  0.000000000000000,  0.872070345000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 72    coordinates: [  0.500000000000000,  0.872070345000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 73    coordinates: [  0.250000000000000,  0.377929655000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 74    coordinates: [  0.750000000000000,  0.377929655000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 75    coordinates: [  0.250000000000000,  0.877929655000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 76    coordinates: [  0.750000000000000,  0.877929655000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 77    coordinates: [  0.250000000000000,  0.122070345000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 78    coordinates: [  0.750000000000000,  0.122070345000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 79    coordinates: [  0.250000000000000,  0.622070345000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 80    coordinates: [  0.750000000000000,  0.622070345000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 69born_effective_charge:- # 1 (P)  - [  2.993106810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.699595770000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.788212540000000 ]- # 2 (P)  - [  2.993106810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000001,  0.699595770000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000001,  3.788212540000000 ]- # 3 (S)  - [ -2.002412900000000, -0.000000000000000, -0.650635210000000 ]  - [ -0.000000000000000, -0.597593120000000, -0.000000000000000 ]  - [ -0.827775520000000, -0.000000000000000, -1.474709260000000 ]- # 4 (S)  - [ -2.002412900000000, -0.000000000000000,  0.650635210000000 ]  - [ -0.000000000000000, -0.597593120000000,  0.000000000000000 ]  - [  0.827775520000000,  0.000000000000000, -1.474709260000000 ]- # 5 (S)  - [ -0.289860660000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.680268170000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.096599890000000 ]- # 6 (S)  - [ -0.289860660000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.680268170000000, -0.000000000000000 ]  - [  0.000000000000001, -0.000000000000000, -2.096599890000000 ]- # 7 (S)  - [ -2.002412900000000, -0.000000000000000, -0.650635210000000 ]  - [ -0.000000000000000, -0.597593120000000, -0.000000000000000 ]  - [ -0.827775520000000, -0.000000000000000, -1.474709260000000 ]- # 8 (S)  - [ -2.002412900000000, -0.000000000000000,  0.650635210000000 ]  - [ -0.000000000000000, -0.597593120000000,  0.000000000000000 ]  - [  0.827775520000000,  0.000000000000000, -1.474709260000000 ]- # 9 (K)  - [  1.301579650000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.175858640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.257805880000000 ]- # 10 (K)  - [  1.301579650000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.175858640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.257805880000000 ]dielectric_constant:  - [  4.880663700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.784517020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.708121700000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3116067700000000,  0.0000000000000000, -0.0281028700000000 ]  - [   0.0059377400000000,  0.0000000000000000, -0.0326098300000000 ]  - [  -0.0013072000000000,  0.0000000000000000, -0.0326232000000000 ]  - [   0.0007024400000000,  0.0000000000000000, -0.0326251700000000 ]  - [  -0.0048986300000000,  0.0000000000000000,  0.0325202900000000 ]  - [   0.0019868900000000,  0.0000000000000000,  0.0326286500000000 ]  - 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