# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4750676f-26ca-40f1-a5d7-2874eb6d04d6/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 AsCl2F3 / P4/n (85) / materials id 23444](https://mdr.nims.go.jp/datasets/b6cb7e53-3d97-4055-b98f-6dc941a12358)

## 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: "P4/n"  number: 85  Hall_symbol: "P 4ab -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.738038700000001,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     8.738038700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.287416900000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.388683240000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.611316760000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.806393810000000,  0.445563400000000,  0.667617120000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.054436600000000,  0.306393810000000,  0.667617120000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.945563400000000,  0.693606190000000,  0.667617120000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.193606190000000,  0.554436600000000,  0.667617120000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.693606190000000,  0.054436600000000,  0.332382880000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.445563400000000,  0.193606190000000,  0.332382880000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.554436600000000,  0.806393810000000,  0.332382880000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.052362200000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.947637800000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.306393810000000,  0.945563400000000,  0.332382880000000 ]    mass: 18.998403  - symbol: Cl # 13    coordinates: [  0.690769830000000,  0.471545620000000,  0.192649750000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.028454380000000,  0.190769830000000,  0.192649750000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.528454380000000,  0.690769830000000,  0.807350250000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.809230170000000,  0.028454380000000,  0.807350250000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.190769830000000,  0.971545620000000,  0.807350250000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.471545620000000,  0.309230170000000,  0.807350250000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.309230170000000,  0.528454380000000,  0.192649750000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.971545620000000,  0.809230170000000,  0.192649750000000 ]    mass: 35.453000  - symbol: As # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.670645440000000 ]    mass: 74.921600  - symbol: As # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.329354560000000 ]    mass: 74.921600  - symbol: As # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.114442157368793,    -0.000000000261940,     0.000000000000000 ] # a*  - [     0.000000000261940,     0.114442157368793,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.159047827733516 ] # c*unit_cell:  lattice:  - [     8.738038700000001,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     8.738038700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.287416900000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.388683240000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.611316760000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.806393810000000,  0.445563400000000,  0.667617120000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.054436600000000,  0.306393810000000,  0.667617120000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.945563400000000,  0.693606190000000,  0.667617120000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.193606190000000,  0.554436600000000,  0.667617120000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.693606190000000,  0.054436600000000,  0.332382880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.445563400000000,  0.193606190000000,  0.332382880000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.554436600000000,  0.806393810000000,  0.332382880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.052362200000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.947637800000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.306393810000000,  0.945563400000000,  0.332382880000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.690769830000000,  0.471545620000000,  0.192649750000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.028454380000000,  0.190769830000000,  0.192649750000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.528454380000000,  0.690769830000000,  0.807350250000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.809230170000000,  0.028454380000000,  0.807350250000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.190769830000000,  0.971545620000000,  0.807350250000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.471545620000000,  0.309230170000000,  0.807350250000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.309230170000000,  0.528454380000000,  0.192649750000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.971545620000000,  0.809230170000000,  0.192649750000000 ]    mass: 35.453000    reduced_to: 20  - symbol: As # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.670645440000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.329354560000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 24supercell:  lattice:  - [     8.738038700000001,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     8.738038700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.574833800000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.194341620000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.694341620000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.305658380000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.805658380000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.806393810000000,  0.445563400000000,  0.333808560000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.806393810000000,  0.445563400000000,  0.833808560000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.054436600000000,  0.306393810000000,  0.333808560000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.054436600000000,  0.306393810000000,  0.833808560000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.945563400000000,  0.693606190000000,  0.333808560000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.945563400000000,  0.693606190000000,  0.833808560000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.193606190000000,  0.554436600000000,  0.333808560000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.193606190000000,  0.554436600000000,  0.833808560000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.693606190000000,  0.054436600000000,  0.166191440000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.693606190000000,  0.054436600000000,  0.666191440000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.445563400000000,  0.193606190000000,  0.166191440000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.445563400000000,  0.193606190000000,  0.666191440000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.554436600000000,  0.806393810000000,  0.166191440000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.554436600000000,  0.806393810000000,  0.666191440000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.026181100000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.526181100000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.473818900000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.973818900000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.306393810000000,  0.945563400000000,  0.166191440000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.306393810000000,  0.945563400000000,  0.666191440000000 ]    mass: 18.998403    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.690769830000000,  0.471545620000000,  0.096324875000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.690769830000000,  0.471545620000000,  0.596324875000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.028454380000000,  0.190769830000000,  0.096324875000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.028454380000000,  0.190769830000000,  0.596324875000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.528454380000000,  0.690769830000000,  0.403675125000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.528454380000000,  0.690769830000000,  0.903675125000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.809230170000000,  0.028454380000000,  0.403675125000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.809230170000000,  0.028454380000000,  0.903675125000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.190769830000000,  0.971545620000000,  0.403675125000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.190769830000000,  0.971545620000000,  0.903675125000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.471545620000000,  0.309230170000000,  0.403675125000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.471545620000000,  0.309230170000000,  0.903675125000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.309230170000000,  0.528454380000000,  0.096324875000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.309230170000000,  0.528454380000000,  0.596324875000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.971545620000000,  0.809230170000000,  0.096324875000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.971545620000000,  0.809230170000000,  0.596324875000000 ]    mass: 35.453000    reduced_to: 39  - symbol: As # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.335322720000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.835322720000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.164677280000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.664677280000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 45  - symbol: As # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 45  - symbol: As # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 47  - symbol: As # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 47born_effective_charge:- # 1 (F)  - [ -0.872448310000000, -0.041080680000000,  0.000000000000000 ]  - [  0.041080680000000, -0.872448310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.670564840000000 ]- # 2 (F)  - [ -0.872448310000000, -0.041080680000000,  0.000000000000000 ]  - [  0.041080680000000, -0.872448310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.670564840000000 ]- # 3 (F)  - [ -1.328010700000000, -0.157612560000000,  0.015451120000000 ]  - [ -0.118578980000000, -0.632546650000000,  0.005388080000000 ]  - [  0.109737790000000,  0.023114770000000, -0.750145590000000 ]- # 4 (F)  - [ -0.632546650000000,  0.118578980000000, -0.005388080000000 ]  - [  0.157612560000000, -1.328010700000000,  0.015451120000000 ]  - [ -0.023114770000000,  0.109737790000000, -0.750145590000000 ]- # 5 (F)  - [ -0.632546650000000,  0.118578980000000,  0.005388080000000 ]  - [  0.157612560000000, -1.328010700000000, -0.015451120000000 ]  - [  0.023114770000000, -0.109737790000000, -0.750145590000000 ]- # 6 (F)  - [ -1.328010700000000, -0.157612560000000, -0.015451120000000 ]  - [ -0.118578980000000, -0.632546650000000, -0.005388080000000 ]  - [ -0.109737790000000, -0.023114770000000, -0.750145590000000 ]- # 7 (F)  - [ -1.328010700000000, -0.157612560000000,  0.015451120000000 ]  - [ -0.118578980000000, -0.632546650000000,  0.005388080000000 ]  - [  0.109737790000000,  0.023114770000000, -0.750145590000000 ]- # 8 (F)  - [ -0.632546650000000,  0.118578980000000, -0.005388080000000 ]  - [  0.157612560000000, -1.328010700000000,  0.015451120000000 ]  - [ -0.023114770000000,  0.109737790000000, -0.750145590000000 ]- # 9 (F)  - [ -0.632546650000000,  0.118578980000000,  0.005388080000000 ]  - [  0.157612560000000, -1.328010700000000, -0.015451120000000 ]  - [  0.023114770000000, -0.109737790000000, -0.750145590000000 ]- # 10 (F)  - [ -0.713303840000000, -0.028556850000000,  0.000000000000000 ]  - [  0.028556850000000, -0.713303840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.134449220000000 ]- # 11 (F)  - [ -0.713303840000000, -0.028556850000000,  0.000000000000000 ]  - [  0.028556850000000, -0.713303840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.134449220000000 ]- # 12 (F)  - [ -1.328010700000000, -0.157612560000000, -0.015451120000000 ]  - [ -0.118578980000000, -0.632546650000000, -0.005388080000000 ]  - [ -0.109737790000000, -0.023114770000000, -0.750145590000000 ]- # 13 (Cl)  - [ -0.482531870000000,  0.122427870000000, -0.343218330000000 ]  - [  0.066605390000000, -0.096793630000000,  0.062921190000000 ]  - [ -0.311921710000000,  0.058941330000000, -0.204811600000000 ]- # 14 (Cl)  - [ -0.096793630000000, -0.066605390000000, -0.062921190000000 ]  - [ -0.122427870000000, -0.482531870000000, -0.343218330000000 ]  - [ -0.058941330000000, -0.311921710000000, -0.204811600000000 ]- # 15 (Cl)  - [ -0.096793630000000, -0.066605390000000,  0.062921190000000 ]  - [ -0.122427870000000, -0.482531870000000,  0.343218330000000 ]  - [  0.058941330000000,  0.311921710000000, -0.204811600000000 ]- # 16 (Cl)  - [ -0.482531870000000,  0.122427870000000, -0.343218330000000 ]  - [  0.066605390000000, -0.096793630000000,  0.062921190000000 ]  - [ -0.311921710000000,  0.058941330000000, -0.204811600000000 ]- # 17 (Cl)  - [ -0.482531870000000,  0.122427870000000,  0.343218330000000 ]  - [  0.066605390000000, -0.096793630000000, -0.062921190000000 ]  - [  0.311921710000000, -0.058941330000000, -0.204811600000000 ]- # 18 (Cl)  - [ -0.096793630000000, -0.066605390000000, -0.062921190000000 ]  - [ -0.122427870000000, -0.482531870000000, -0.343218330000000 ]  - [ -0.058941330000000, -0.311921710000000, -0.204811600000000 ]- # 19 (Cl)  - [ -0.482531870000000,  0.122427870000000,  0.343218330000000 ]  - [  0.066605390000000, -0.096793630000000, -0.062921190000000 ]  - [  0.311921710000000, -0.058941330000000, -0.204811600000000 ]- # 20 (Cl)  - [ -0.096793630000000, -0.066605390000000,  0.062921190000000 ]  - [ -0.122427870000000, -0.482531870000000,  0.343218330000000 ]  - [  0.058941330000000,  0.311921710000000, -0.204811600000000 ]- # 21 (As)  - [  3.924895800000000,  0.127762160000000,  0.000000000000000 ]  - [ -0.127762160000000,  3.924895800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.167403130000000 ]- # 22 (As)  - [  3.924895800000000,  0.127762160000000,  0.000000000000000 ]  - [ -0.127762160000000,  3.924895800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.167403130000000 ]- # 23 (As)  - [  2.740622070000000, -0.091702410000000,  0.000000000000000 ]  - [  0.091702410000000,  2.740622070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.457439690000000 ]- # 24 (As)  - [  2.740622070000000, -0.091702410000000,  0.000000000000000 ]  - [  0.091702410000000,  2.740622070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.457439690000000 ]dielectric_constant:  - [  2.468590810000000, -0.000000060000000,  0.000000000000000 ]  - [  0.000000060000000,  2.468590810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.422749510000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000228884,  0.0000000000000000 ]  forces:  - [  -0.0430708600000000, -0.0000010200000000,  0.0006393900000000 ]  - [  -0.0000479500000000,  0.0000003600000000,  0.0005602000000000 ]  - [   0.0001299600000000, -0.0000003000000000, -0.0005632200000000 ]  - [  -0.0000149600000000, -0.0000008300000000, -0.0005739400000000 ]  - [   0.0099366500000000,  0.0048094100000000, -0.0179807700000000 ]  - [  -0.0000506400000000,  0.0006805800000000,  0.0006671600000000 ]  - [  -0.0051443100000000, -0.0043059500000000,  0.0058653200000000 ]  - [  -0.0007294600000000,  0.0000527800000000,  0.0006308300000000 ]  - [  -0.0036894600000000, -0.0044565000000000, -0.0046756700000000 ]  - [   0.0006670800000000, -0.0000399500000000,  0.0006397700000000 ]  - [   0.0099883100000000,  0.0034981000000000,  0.0195721000000000 ]  - 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