# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd3f7cb5-5bfc-4114-9116-af54c5f16ee3/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 K3Ga3As4 / Pnna (52) / materials id 567524](https://mdr.nims.go.jp/datasets/03a758df-89ce-44df-ba46-25fd9315ea87)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.606027890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.959883990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.638280809999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.060793610000000,  0.594511880000000,  0.379926970000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.060793610000000,  0.905488120000000,  0.120073030000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.560793610000000,  0.905488120000000,  0.879926970000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.080196850000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.939206390000000,  0.094511880000000,  0.879926970000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.560793610000000,  0.594511880000000,  0.620073030000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.939206390000000,  0.405488120000000,  0.620073030000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.000000000000000,  0.580196850000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.419803150000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.439206390000000,  0.405488120000000,  0.379926970000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.439206390000000,  0.094511880000000,  0.120073030000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.500000000000000,  0.919803150000000 ]    mass: 39.098300  - symbol: Ga # 13    coordinates: [  0.401920720000000,  0.716975240000000,  0.111284040000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.901920720000000,  0.783024760000000,  0.611284040000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.098079280000000,  0.216975240000000,  0.388715960000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.401920720000000,  0.783024760000000,  0.388715960000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.307817680000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.807817680000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.598079280000000,  0.283024760000000,  0.888715960000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.901920720000000,  0.716975240000000,  0.888715960000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.192182320000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.692182320000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.598079280000000,  0.216975240000000,  0.611284040000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.098079280000000,  0.283024760000000,  0.111284040000000 ]    mass: 69.723000  - symbol: As # 25    coordinates: [  0.040632650000000,  0.675492230000000,  0.095058310000000 ]    mass: 74.921600  - symbol: As # 26    coordinates: [  0.040586200000000,  0.863378610000000,  0.806352420000000 ]    mass: 74.921600  - symbol: As # 27    coordinates: [  0.459413800000000,  0.136621390000000,  0.806352420000000 ]    mass: 74.921600  - symbol: As # 28    coordinates: [  0.459367350000000,  0.175492230000000,  0.404941690000000 ]    mass: 74.921600  - symbol: As # 29    coordinates: [  0.540632650000000,  0.824507770000000,  0.595058310000000 ]    mass: 74.921600  - symbol: As # 30    coordinates: [  0.540632650000000,  0.675492230000000,  0.904941690000000 ]    mass: 74.921600  - symbol: As # 31    coordinates: [  0.040586200000000,  0.636621390000000,  0.693647580000000 ]    mass: 74.921600  - symbol: As # 32    coordinates: [  0.040632650000000,  0.824507770000000,  0.404941690000000 ]    mass: 74.921600  - symbol: As # 33    coordinates: [  0.959413800000000,  0.136621390000000,  0.193647580000000 ]    mass: 74.921600  - symbol: As # 34    coordinates: [  0.540586200000000,  0.863378610000000,  0.193647580000000 ]    mass: 74.921600  - symbol: As # 35    coordinates: [  0.959367350000000,  0.324507770000000,  0.904941690000000 ]    mass: 74.921600  - symbol: As # 36    coordinates: [  0.459367350000000,  0.324507770000000,  0.095058310000000 ]    mass: 74.921600  - symbol: As # 37    coordinates: [  0.959413800000000,  0.363378610000000,  0.306352420000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.540586200000000,  0.636621390000000,  0.306352420000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.459413800000000,  0.363378610000000,  0.693647580000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.959367350000000,  0.175492230000000,  0.595058310000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.151376896472655,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.066845438151021,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.094000150763082 ] # c*unit_cell:  lattice:  - [     6.606027890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.959883990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.638280809999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.060793610000000,  0.594511880000000,  0.379926970000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.060793610000000,  0.905488120000000,  0.120073030000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.560793610000000,  0.905488120000000,  0.879926970000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.080196850000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.939206390000000,  0.094511880000000,  0.879926970000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.560793610000000,  0.594511880000000,  0.620073030000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.939206390000000,  0.405488120000000,  0.620073030000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.000000000000000,  0.580196850000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.419803150000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.439206390000000,  0.405488120000000,  0.379926970000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.439206390000000,  0.094511880000000,  0.120073030000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.500000000000000,  0.919803150000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.401920720000000,  0.716975240000000,  0.111284040000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.901920720000000,  0.783024760000000,  0.611284040000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.098079280000000,  0.216975240000000,  0.388715960000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.401920720000000,  0.783024760000000,  0.388715960000000 ]    mass: 69.723000    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.307817680000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.807817680000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.598079280000000,  0.283024760000000,  0.888715960000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.901920720000000,  0.716975240000000,  0.888715960000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Ga # 21    coordinates: [  0.192182320000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.692182320000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ga # 23    coordinates: [  0.598079280000000,  0.216975240000000,  0.611284040000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 24    coordinates: [  0.098079280000000,  0.283024760000000,  0.111284040000000 ]    mass: 69.723000    reduced_to: 24  - symbol: As # 25    coordinates: [  0.040632650000000,  0.675492230000000,  0.095058310000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.040586200000000,  0.863378610000000,  0.806352420000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 27    coordinates: [  0.459413800000000,  0.136621390000000,  0.806352420000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.459367350000000,  0.175492230000000,  0.404941690000000 ]    mass: 74.921600    reduced_to: 28  - symbol: As # 29    coordinates: [  0.540632650000000,  0.824507770000000,  0.595058310000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.540632650000000,  0.675492230000000,  0.904941690000000 ]    mass: 74.921600    reduced_to: 30  - symbol: As # 31    coordinates: [  0.040586200000000,  0.636621390000000,  0.693647580000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.040632650000000,  0.824507770000000,  0.404941690000000 ]    mass: 74.921600    reduced_to: 32  - symbol: As # 33    coordinates: [  0.959413800000000,  0.136621390000000,  0.193647580000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.540586200000000,  0.863378610000000,  0.193647580000000 ]    mass: 74.921600    reduced_to: 34  - symbol: As # 35    coordinates: [  0.959367350000000,  0.324507770000000,  0.904941690000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.459367350000000,  0.324507770000000,  0.095058310000000 ]    mass: 74.921600    reduced_to: 36  - symbol: As # 37    coordinates: [  0.959413800000000,  0.363378610000000,  0.306352420000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.540586200000000,  0.636621390000000,  0.306352420000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.459413800000000,  0.363378610000000,  0.693647580000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.959367350000000,  0.175492230000000,  0.595058310000000 ]    mass: 74.921600    reduced_to: 40supercell:  lattice:  - [    13.212055780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.959883990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.638280809999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.030396805000000,  0.594511880000000,  0.379926970000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.530396805000000,  0.594511880000000,  0.379926970000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.030396805000000,  0.905488120000000,  0.120073030000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.530396805000000,  0.905488120000000,  0.120073030000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.280396805000000,  0.905488120000000,  0.879926970000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.780396805000000,  0.905488120000000,  0.879926970000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.375000000000000,  0.500000000000000,  0.080196850000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.500000000000000,  0.080196850000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.469603195000000,  0.094511880000000,  0.879926970000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.969603195000000,  0.094511880000000,  0.879926970000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.280396805000000,  0.594511880000000,  0.620073030000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.780396805000000,  0.594511880000000,  0.620073030000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.469603195000000,  0.405488120000000,  0.620073030000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.969603195000000,  0.405488120000000,  0.620073030000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.125000000000000,  0.000000000000000,  0.580196850000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.625000000000000,  0.000000000000000,  0.580196850000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.375000000000000,  0.000000000000000,  0.419803150000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.875000000000000,  0.000000000000000,  0.419803150000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.219603195000000,  0.405488120000000,  0.379926970000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.719603195000000,  0.405488120000000,  0.379926970000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.219603195000000,  0.094511880000000,  0.120073030000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.719603195000000,  0.094511880000000,  0.120073030000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.125000000000000,  0.500000000000000,  0.919803150000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.625000000000000,  0.500000000000000,  0.919803150000000 ]    mass: 39.098300    reduced_to: 23  - symbol: Ga # 25    coordinates: [  0.200960360000000,  0.716975240000000,  0.111284040000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.700960360000000,  0.716975240000000,  0.111284040000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 27    coordinates: [  0.450960360000000,  0.783024760000000,  0.611284040000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.950960360000000,  0.783024760000000,  0.611284040000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 29    coordinates: [  0.049039640000000,  0.216975240000000,  0.388715960000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 30    coordinates: [  0.549039640000000,  0.216975240000000,  0.388715960000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 31    coordinates: [  0.200960360000000,  0.783024760000000,  0.388715960000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 32    coordinates: [  0.700960360000000,  0.783024760000000,  0.388715960000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 33    coordinates: [  0.153908840000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.653908840000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 35    coordinates: [  0.403908840000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.903908840000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 37    coordinates: [  0.299039640000000,  0.283024760000000,  0.888715960000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.799039640000000,  0.283024760000000,  0.888715960000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 39    coordinates: [  0.450960360000000,  0.716975240000000,  0.888715960000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.950960360000000,  0.716975240000000,  0.888715960000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 41    coordinates: [  0.096091160000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.596091160000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 43    coordinates: [  0.346091160000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.846091160000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 45    coordinates: [  0.299039640000000,  0.216975240000000,  0.611284040000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.799039640000000,  0.216975240000000,  0.611284040000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 47    coordinates: [  0.049039640000000,  0.283024760000000,  0.111284040000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.549039640000000,  0.283024760000000,  0.111284040000000 ]    mass: 69.723000    reduced_to: 47  - symbol: As # 49    coordinates: [  0.020316325000000,  0.675492230000000,  0.095058310000000 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 50    coordinates: [  0.520316325000000,  0.675492230000000,  0.095058310000000 ]    mass: 74.921600    reduced_to: 49  - 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