# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4a4e1a5-dfed-4102-a458-f415a56968eb/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 KAsF6 / R-3m (166) / materials id 7569](https://mdr.nims.go.jp/datasets/ac5aed42-73d5-4238-a879-a7d24f8a587d)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.734591186666671,     2.156167226666664,     2.415584296666664 ] # a  - [    -3.734591183333329,     2.156167226666664,     2.415584296666664 ] # b  - [    -0.000000003333330,    -4.312334453333335,     2.415584296666664 ] # c  points:  - symbol: F  # 1    coordinates: [  0.251816900000000,  0.922177250000001,  0.251816900000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.251816900000000,  0.251816910000001,  0.922177240000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.077822760000000,  0.748183090000001,  0.748183100000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.748183100000000,  0.748183090000002,  0.077822760000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.748183100000000,  0.077822750000001,  0.748183100000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.922177240000000,  0.251816910000001,  0.251816900000000 ]    mass: 18.998403  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 39.098300  - symbol: As # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.133883462802636,     0.077297653160783,     0.137992838334522 ] # a*  - [    -0.133883462802636,     0.077297653367761,     0.137992838334522 ] # b*  - [    -0.000000000000000,    -0.154595306528544,     0.137992838334522 ] # c*unit_cell:  lattice:  - [     7.469182370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.734591180000000,     6.468501680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.246752890000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.776546550000000,  0.223453450000000,  0.475270350000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.776546550000000,  0.553093110000000,  0.475270350000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.553093110000000,  0.776546550000000,  0.524729650000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.223453450000000,  0.446906890000000,  0.524729650000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.223453450000000,  0.776546550000000,  0.524729650000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.446906890000000,  0.223453450000000,  0.475270350000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.443213220000000,  0.556786780000000,  0.808603690000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.443213220000000,  0.886426450000000,  0.808603690000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.219759780000000,  0.109879880000000,  0.858062980000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.890120120000000,  0.780240220000000,  0.858062980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.890120120000000,  0.109879880000000,  0.858062980000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.113573550000000,  0.556786780000000,  0.808603690000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.109879880000000,  0.890120120000000,  0.141937020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.109879880000000,  0.219759780000000,  0.141937020000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.886426450000000,  0.443213220000000,  0.191396310000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.556786780000000,  0.113573550000000,  0.191396310000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.556786780000000,  0.443213220000000,  0.191396310000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.780240220000000,  0.890120120000000,  0.141937020000000 ]    mass: 18.998403    reduced_to: 6  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 19  - symbol: As # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 22supercell:  lattice:  - [     7.469182370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.734591180000000,     6.468501680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.493505780000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.776546550000000,  0.223453450000000,  0.237635175000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.776546550000000,  0.223453450000000,  0.737635175000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.776546550000000,  0.553093110000000,  0.237635175000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.776546550000000,  0.553093110000000,  0.737635175000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.553093110000000,  0.776546550000000,  0.262364825000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.553093110000000,  0.776546550000000,  0.762364825000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.223453450000000,  0.446906890000000,  0.262364825000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.223453450000000,  0.446906890000000,  0.762364825000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.223453450000000,  0.776546550000000,  0.262364825000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.223453450000000,  0.776546550000000,  0.762364825000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.446906890000000,  0.223453450000000,  0.237635175000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.446906890000000,  0.223453450000000,  0.737635175000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.443213220000000,  0.556786780000000,  0.404301845000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.443213220000000,  0.556786780000000,  0.904301845000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.443213220000000,  0.886426450000000,  0.404301845000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.443213220000000,  0.886426450000000,  0.904301845000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 17    coordinates: [  0.219759780000000,  0.109879880000000,  0.429031490000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.219759780000000,  0.109879880000000,  0.929031490000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 19    coordinates: [  0.890120120000000,  0.780240220000000,  0.429031490000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.890120120000000,  0.780240220000000,  0.929031490000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 21    coordinates: [  0.890120120000000,  0.109879880000000,  0.429031490000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.890120120000000,  0.109879880000000,  0.929031490000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 23    coordinates: [  0.113573550000000,  0.556786780000000,  0.404301845000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.113573550000000,  0.556786780000000,  0.904301845000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 25    coordinates: [  0.109879880000000,  0.890120120000000,  0.070968510000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.109879880000000,  0.890120120000000,  0.570968510000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.109879880000000,  0.219759780000000,  0.070968510000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.109879880000000,  0.219759780000000,  0.570968510000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 29    coordinates: [  0.886426450000000,  0.443213220000000,  0.095698155000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.886426450000000,  0.443213220000000,  0.595698155000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.556786780000000,  0.113573550000000,  0.095698155000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.556786780000000,  0.113573550000000,  0.595698155000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 33    coordinates: [  0.556786780000000,  0.443213220000000,  0.095698155000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.556786780000000,  0.443213220000000,  0.595698155000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.780240220000000,  0.890120120000000,  0.070968510000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.780240220000000,  0.890120120000000,  0.570968510000000 ]    mass: 18.998403    reduced_to: 11  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 37  - symbol: As # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 74.921600    reduced_to: 43born_effective_charge:- # 1 (F)  - [ -0.935034720000000,  0.206922780000000, -0.247621680000000 ]  - [  0.206922780000000, -0.696100880000000,  0.142964440000000 ]  - [ -0.244676710000000,  0.141264160000000, -0.852911540000000 ]- # 2 (F)  - [ -0.576633955898301, -0.000000002157656,  0.000000003248112 ]  - [ -0.000000002578579, -1.054501644101698, -0.285928885243083 ]  - [  0.000000003671300, -0.282528326737138, -0.852911540000001 ]- # 3 (F)  - [ -0.935034724101698, -0.206922777765032,  0.247621676751888 ]  - [ -0.206922777498734, -0.696100875898301,  0.142964445243083 ]  - [  0.244676706328700,  0.141264166737138, -0.852911540000001 ]- # 4 (F)  - [ -0.576633955898301, -0.000000002157656,  0.000000003248112 ]  - [ -0.000000002578579, -1.054501644101698, -0.285928885243083 ]  - [  0.000000003671300, -0.282528326737138, -0.852911540000001 ]- # 5 (F)  - [ -0.935034720000000,  0.206922780000000, -0.247621680000000 ]  - [  0.206922780000000, -0.696100880000000,  0.142964440000000 ]  - [ -0.244676710000000,  0.141264160000000, -0.852911540000000 ]- # 6 (F)  - [ -0.935034724101698, -0.206922777765032,  0.247621676751888 ]  - [ -0.206922777498734, -0.696100875898301,  0.142964445243083 ]  - [  0.244676706328700,  0.141264166737138, -0.852911540000001 ]- # 7 (K)  - [  1.234433430000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.234433430000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.287943420000000 ]- # 8 (As)  - [  3.658973370000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.658973370000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.829525850000000 ]dielectric_constant:  - [  1.972056120000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.972056120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.013982510000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1324598400000000,  0.0511853200000000, -0.0687209100000000 ]  - [  -0.0000041900000000, -0.0000032600000000,  0.0003395300000000 ]  - [   0.0031805800000000, -0.0134923500000000,  0.0014004700000000 ]  - [  -0.0000030400000000,  0.0000222600000000,  0.0003392600000000 ]  - [  -0.0003970700000000, -0.0006042200000000, -0.0000792500000000 ]  - [  -0.0001555800000000, -0.0000552100000000,  0.0002346600000000 ]  - [   0.0030934200000000,  0.0026629000000000,  0.0009034800000000 ]  - [  -0.0000002800000000,  0.0001503100000000,  0.0001859300000000 ]  - [  -0.0007275000000000,  0.0010458500000000, -0.0007616300000000 ]  - [   0.0001431900000000, -0.0000483700000000,  0.0002078100000000 ]  - [   0.0288734300000000, -0.0015556500000000,  0.0024563600000000 ]  - [  -0.0000229400000000, -0.0000155800000000,  0.0003384400000000 ]  - [   0.0008005400000000, -0.0002596100000000,  0.0006944900000000 ]  - [   0.0001106200000000, -0.0000284800000000,  0.0003758400000000 ]  - [  -0.0002141200000000,  0.0001246100000000,  0.0000983600000000 ]  - [  -0.0000059100000000,  0.0003201000000000,  0.0005355900000000 ]  - [   0.0006965700000000,  0.0001510100000000, -0.0003046200000000 ]  - [   0.0003814800000000, -0.0000074700000000, -0.0002251200000000 ]  - [   0.0002187500000000, -0.0004216400000000, -0.0001199200000000 ]  - [   0.0001394900000000, -0.0001297900000000, -0.0001522700000000 ]  - [   0.0012476300000000, -0.0007415900000000,  0.0014510200000000 ]  - [  -0.0001359000000000,  0.0000255100000000, -0.0003295800000000 ]  - [   0.0003217900000000,  0.0007023500000000,  0.0003476300000000 ]  - [  -0.0000652500000000,  0.0000028300000000,  0.0003342800000000 ]  - [   0.0007880300000000, -0.0002604300000000,  0.0003656500000000 ]  - [   0.0000950200000000, -0.0000223400000000,  0.0002649300000000 ]  - [   0.0007716500000000, -0.0004572900000000, -0.0008910500000000 ]  - [   0.0002496600000000,  0.0001530700000000,  0.0005728300000000 ]  - [  -0.0044154300000000,  0.0019835800000000, -0.0031480100000000 ]  - [  -0.0001211000000000, -0.0000343700000000,  0.0001013500000000 ]  - [   0.0021016900000000,  0.0017180100000000,  0.0104005400000000 ]  - [  -0.0000341700000000,  0.0000893800000000,  0.0000782700000000 ]  - [   0.0025514100000000, -0.0027148300000000,  0.0037010900000000 ]  - [   0.0000655300000000, -0.0000420100000000,  0.0000572000000000 ]  - [   0.0003330700000000, -0.0004364700000000, -0.0006534300000000 ]  - [  -0.0000469900000000, -0.0002846200000000,  0.0006215400000000 ]  - [  -0.0022592600000000,  0.0007985800000000,  0.0004302800000000 ]  - [  -0.0000264500000000,  0.0000118300000000, -0.0003578600000000 ]  - [   0.0022334200000000, -0.0006713400000000, -0.0003712500000000 ]  - [   0.0001549100000000,  0.0002533300000000, -0.0009174900000000 ]  - [  -0.0001770800000000, -0.0007509200000000,  0.0006621800000000 ]  - [  -0.0000078300000000, -0.0000284700000000, -0.0004048400000000 ]  - [  -0.0016637000000000,  0.0010785900000000,  0.0012117900000000 ]  - [  -0.0019838900000000,  0.0008930400000000, -0.0016115700000000 ]  - [   0.0964975700000000, -0.0374117800000000,  0.0534839200000000 ]  - [   0.0000726300000000, -0.0000106500000000, -0.0011128100000000 ]  - [  -0.0001593600000000, -0.0026100700000000, -0.0008072200000000 ]  - [  -0.0000352100000000, -0.0002736700000000, -0.0012258900000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1361274200000000, -0.0535166200000000,  0.0722335600000000 ]  - 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