# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c806c55b-065b-4c14-8647-965fe27898a5/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 K3AsS4 / Pnma (62) / materials id 3797](https://mdr.nims.go.jp/datasets/6148a3c0-9fcb-433c-b90b-9c0c3e71bfe3)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.054218669999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.545379250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.419146550000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.846742680000000,  0.579368690000000,  0.533082400000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.153257320000000,  0.079368690000000,  0.466917600000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.653257320000000,  0.079368690000000,  0.033082400000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.346742680000000,  0.579368690000000,  0.966917600000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.512055760000000,  0.750000000000000,  0.591236840000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.487944240000000,  0.250000000000000,  0.408763160000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.987944240000000,  0.250000000000000,  0.091236840000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.012055760000000,  0.750000000000000,  0.908763160000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.846742680000000,  0.920631310000000,  0.533082400000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.153257320000000,  0.420631310000000,  0.466917600000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.653257320000000,  0.420631310000000,  0.033082400000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.346742680000000,  0.920631310000000,  0.966917600000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.684051900000000,  0.750000000000000,  0.252076260000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.184051900000000,  0.750000000000000,  0.247923740000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.815948100000000,  0.250000000000000,  0.752076260000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.315948100000000,  0.250000000000000,  0.747923740000000 ]    mass: 32.065000  - symbol: K  # 17    coordinates: [  0.937638220000000,  0.956019610000000,  0.199362210000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.358298160000000,  0.250000000000000,  0.077793240000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.858298160000000,  0.250000000000000,  0.422206760000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.141701840000000,  0.750000000000000,  0.577793240000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.937638220000000,  0.543980390000000,  0.199362210000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.062361780000000,  0.043980390000000,  0.800637790000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.562361780000000,  0.043980390000000,  0.699362210000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.437638220000000,  0.543980390000000,  0.300637790000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.437638220000000,  0.956019610000000,  0.300637790000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.062361780000000,  0.456019610000000,  0.800637790000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.562361780000000,  0.456019610000000,  0.699362210000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.641701840000000,  0.750000000000000,  0.922206760000000 ]    mass: 39.098300  - symbol: As # 29    coordinates: [  0.724150280000000,  0.750000000000000,  0.479736750000000 ]    mass: 74.921600  - symbol: As # 30    coordinates: [  0.275849720000000,  0.250000000000000,  0.520263250000000 ]    mass: 74.921600  - symbol: As # 31    coordinates: [  0.775849720000000,  0.250000000000000,  0.979736750000000 ]    mass: 74.921600  - symbol: As # 32    coordinates: [  0.224150280000000,  0.750000000000000,  0.020263250000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.110445753128690,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094828263288871,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.106166731209846 ] # c*unit_cell:  lattice:  - [     9.054218669999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.545379250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.419146550000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.846742680000000,  0.579368690000000,  0.533082400000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.153257320000000,  0.079368690000000,  0.466917600000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.653257320000000,  0.079368690000000,  0.033082400000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.346742680000000,  0.579368690000000,  0.966917600000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.512055760000000,  0.750000000000000,  0.591236840000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.487944240000000,  0.250000000000000,  0.408763160000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.987944240000000,  0.250000000000000,  0.091236840000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.012055760000000,  0.750000000000000,  0.908763160000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.846742680000000,  0.920631310000000,  0.533082400000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.153257320000000,  0.420631310000000,  0.466917600000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.653257320000000,  0.420631310000000,  0.033082400000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.346742680000000,  0.920631310000000,  0.966917600000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.684051900000000,  0.750000000000000,  0.252076260000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.184051900000000,  0.750000000000000,  0.247923740000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.815948100000000,  0.250000000000000,  0.752076260000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.315948100000000,  0.250000000000000,  0.747923740000000 ]    mass: 32.065000    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.937638220000000,  0.956019610000000,  0.199362210000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.358298160000000,  0.250000000000000,  0.077793240000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.858298160000000,  0.250000000000000,  0.422206760000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.141701840000000,  0.750000000000000,  0.577793240000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.937638220000000,  0.543980390000000,  0.199362210000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.062361780000000,  0.043980390000000,  0.800637790000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.562361780000000,  0.043980390000000,  0.699362210000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.437638220000000,  0.543980390000000,  0.300637790000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.437638220000000,  0.956019610000000,  0.300637790000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.062361780000000,  0.456019610000000,  0.800637790000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.562361780000000,  0.456019610000000,  0.699362210000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.641701840000000,  0.750000000000000,  0.922206760000000 ]    mass: 39.098300    reduced_to: 28  - symbol: As # 29    coordinates: [  0.724150280000000,  0.750000000000000,  0.479736750000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.275849720000000,  0.250000000000000,  0.520263250000000 ]    mass: 74.921600    reduced_to: 30  - symbol: As # 31    coordinates: [  0.775849720000000,  0.250000000000000,  0.979736750000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.224150280000000,  0.750000000000000,  0.020263250000000 ]    mass: 74.921600    reduced_to: 32supercell:  lattice:  - [    18.108437339999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.545379250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.838293100000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.423371340000000,  0.579368690000000,  0.266541200000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.923371340000000,  0.579368690000000,  0.266541200000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.423371340000000,  0.579368690000000,  0.766541200000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.923371340000000,  0.579368690000000,  0.766541200000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.076628660000000,  0.079368690000000,  0.233458800000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.576628660000000,  0.079368690000000,  0.233458800000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.076628660000000,  0.079368690000000,  0.733458800000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.576628660000000,  0.079368690000000,  0.733458800000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.326628660000000,  0.079368690000000,  0.016541200000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.826628660000000,  0.079368690000000,  0.016541200000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.326628660000000,  0.079368690000000,  0.516541200000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.826628660000000,  0.079368690000000,  0.516541200000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.173371340000000,  0.579368690000000,  0.483458800000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.673371340000000,  0.579368690000000,  0.483458800000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.173371340000000,  0.579368690000000,  0.983458800000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.673371340000000,  0.579368690000000,  0.983458800000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.256027880000000,  0.750000000000000,  0.295618420000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.756027880000000,  0.750000000000000,  0.295618420000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.256027880000000,  0.750000000000000,  0.795618420000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.756027880000000,  0.750000000000000,  0.795618420000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.243972120000000,  0.250000000000000,  0.204381580000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.743972120000000,  0.250000000000000,  0.204381580000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.243972120000000,  0.250000000000000,  0.704381580000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.743972120000000,  0.250000000000000,  0.704381580000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.493972120000000,  0.250000000000000,  0.045618420000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.993972120000000,  0.250000000000000,  0.045618420000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.493972120000000,  0.250000000000000,  0.545618420000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.993972120000000,  0.250000000000000,  0.545618420000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.006027880000000,  0.750000000000000,  0.454381580000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.506027880000000,  0.750000000000000,  0.454381580000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.006027880000000,  0.750000000000000,  0.954381580000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.506027880000000,  0.750000000000000,  0.954381580000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.423371340000000,  0.920631310000000,  0.266541200000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.923371340000000,  0.920631310000000,  0.266541200000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.423371340000000,  0.920631310000000,  0.766541200000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.923371340000000,  0.920631310000000,  0.766541200000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.076628660000000,  0.420631310000000,  0.233458800000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.576628660000000,  0.420631310000000,  0.233458800000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.076628660000000,  0.420631310000000,  0.733458800000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.576628660000000,  0.420631310000000,  0.733458800000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.326628660000000,  0.420631310000000,  0.016541200000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.826628660000000,  0.420631310000000,  0.016541200000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.326628660000000,  0.420631310000000,  0.516541200000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.826628660000000,  0.420631310000000,  0.516541200000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.173371340000000,  0.920631310000000,  0.483458800000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.673371340000000,  0.920631310000000,  0.483458800000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.173371340000000,  0.920631310000000,  0.983458800000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.673371340000000,  0.920631310000000,  0.983458800000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.342025950000000,  0.750000000000000,  0.126038130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.842025950000000,  0.750000000000000,  0.126038130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.342025950000000,  0.750000000000000,  0.626038130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.842025950000000,  0.750000000000000,  0.626038130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.092025950000000,  0.750000000000000,  0.123961870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.592025950000000,  0.750000000000000,  0.123961870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.092025950000000,  0.750000000000000,  0.623961870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.592025950000000,  0.750000000000000,  0.623961870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.407974050000000,  0.250000000000000,  0.376038130000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.907974050000000,  0.250000000000000,  0.376038130000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.407974050000000,  0.250000000000000,  0.876038130000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.907974050000000,  0.250000000000000,  0.876038130000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.157974050000000,  0.250000000000000,  0.373961870000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.657974050000000,  0.250000000000000,  0.373961870000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.157974050000000,  0.250000000000000,  0.873961870000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.657974050000000,  0.250000000000000,  0.873961870000000 ]    mass: 32.065000    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.468819110000000,  0.956019610000000,  0.099681105000000 ]    mass: 39.098300    reduced_to: 65  - 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