# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ea2f629-16e6-4f0d-91d4-d42dc2a8a6ec/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 K2GaSb2 / Pnma (62) / materials id 30077](https://mdr.nims.go.jp/datasets/82a9dd69-041f-4560-a011-9447427c9675)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    14.859108790000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.357520980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.129135560000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.514755980000000,  0.526777000000000,  0.770636310000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.014755980000000,  0.973223000000000,  0.729363690000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.485244020000000,  0.026777000000000,  0.229363690000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.985244020000000,  0.473223000000000,  0.270636310000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.985244020000000,  0.026777000000000,  0.270636310000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.514755980000000,  0.973223000000000,  0.770636310000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.014755980000000,  0.526777000000000,  0.729363690000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.485244020000000,  0.473223000000000,  0.229363690000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.736224400000000,  0.029314070000000,  0.409812730000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.763775600000000,  0.970685930000000,  0.909812730000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.263775600000000,  0.529314070000000,  0.590187270000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.763775600000000,  0.529314070000000,  0.909812730000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.263775600000000,  0.970685930000000,  0.590187270000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.236224400000000,  0.029314070000000,  0.090187270000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.736224400000000,  0.470685930000000,  0.409812730000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.236224400000000,  0.470685930000000,  0.090187270000000 ]    mass: 39.098300  - symbol: Ga # 17    coordinates: [  0.404796680000000,  0.250000000000000,  0.584079280000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.320739720000000,  0.750000000000000,  0.283666360000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.820739720000000,  0.750000000000000,  0.216333640000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.679260280000000,  0.250000000000000,  0.716333640000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.095203320000000,  0.750000000000000,  0.084079280000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.904796680000000,  0.250000000000000,  0.915920720000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.595203320000000,  0.750000000000000,  0.415920720000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.179260280000000,  0.250000000000000,  0.783666360000000 ]    mass: 69.723000  - symbol: Sb # 25    coordinates: [  0.352904390000000,  0.250000000000000,  0.853313870000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.930891510000000,  0.750000000000000,  0.994449980000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.430891510000000,  0.750000000000000,  0.505550020000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.069108490000000,  0.250000000000000,  0.005550020000000 ]    mass: 121.760000  - symbol: Sb # 29    coordinates: [  0.569108490000000,  0.250000000000000,  0.494449980000000 ]    mass: 121.760000  - symbol: Sb # 30    coordinates: [  0.147095610000000,  0.750000000000000,  0.353313870000000 ]    mass: 121.760000  - symbol: Sb # 31    coordinates: [  0.647095610000000,  0.750000000000000,  0.146686130000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.852904390000000,  0.250000000000000,  0.646686130000000 ]    mass: 121.760000  - symbol: Sb # 33    coordinates: [  0.122276960000000,  0.250000000000000,  0.514867340000000 ]    mass: 121.760000  - symbol: Sb # 34    coordinates: [  0.377723040000000,  0.750000000000000,  0.014867340000000 ]    mass: 121.760000  - symbol: Sb # 35    coordinates: [  0.877723040000000,  0.750000000000000,  0.485132660000000 ]    mass: 121.760000  - symbol: Sb # 36    coordinates: [  0.622276960000000,  0.250000000000000,  0.985132660000000 ]    mass: 121.760000  - symbol: Sb # 37    coordinates: [  0.292255780000000,  0.250000000000000,  0.369372610000000 ]    mass: 121.760000  - symbol: Sb # 38    coordinates: [  0.207744220000000,  0.750000000000000,  0.869372610000000 ]    mass: 121.760000  - symbol: Sb # 39    coordinates: [  0.707744220000000,  0.750000000000000,  0.630627390000000 ]    mass: 121.760000  - symbol: Sb # 40    coordinates: [  0.792255780000000,  0.250000000000000,  0.130627390000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.067298787170398,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096548199316319,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.109539396520912 ] # c*unit_cell:  lattice:  - [    14.859108790000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.357520980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.129135560000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.514755980000000,  0.526777000000000,  0.770636310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.014755980000000,  0.973223000000000,  0.729363690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.485244020000000,  0.026777000000000,  0.229363690000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.985244020000000,  0.473223000000000,  0.270636310000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.985244020000000,  0.026777000000000,  0.270636310000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.514755980000000,  0.973223000000000,  0.770636310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.014755980000000,  0.526777000000000,  0.729363690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.485244020000000,  0.473223000000000,  0.229363690000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.736224400000000,  0.029314070000000,  0.409812730000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.763775600000000,  0.970685930000000,  0.909812730000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.263775600000000,  0.529314070000000,  0.590187270000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.763775600000000,  0.529314070000000,  0.909812730000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.263775600000000,  0.970685930000000,  0.590187270000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.236224400000000,  0.029314070000000,  0.090187270000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.736224400000000,  0.470685930000000,  0.409812730000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.236224400000000,  0.470685930000000,  0.090187270000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.404796680000000,  0.250000000000000,  0.584079280000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.320739720000000,  0.750000000000000,  0.283666360000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.820739720000000,  0.750000000000000,  0.216333640000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.679260280000000,  0.250000000000000,  0.716333640000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Ga # 21    coordinates: [  0.095203320000000,  0.750000000000000,  0.084079280000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.904796680000000,  0.250000000000000,  0.915920720000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ga # 23    coordinates: [  0.595203320000000,  0.750000000000000,  0.415920720000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 24    coordinates: [  0.179260280000000,  0.250000000000000,  0.783666360000000 ]    mass: 69.723000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.352904390000000,  0.250000000000000,  0.853313870000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.930891510000000,  0.750000000000000,  0.994449980000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.430891510000000,  0.750000000000000,  0.505550020000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.069108490000000,  0.250000000000000,  0.005550020000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.569108490000000,  0.250000000000000,  0.494449980000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.147095610000000,  0.750000000000000,  0.353313870000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.647095610000000,  0.750000000000000,  0.146686130000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.852904390000000,  0.250000000000000,  0.646686130000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.122276960000000,  0.250000000000000,  0.514867340000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.377723040000000,  0.750000000000000,  0.014867340000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 35    coordinates: [  0.877723040000000,  0.750000000000000,  0.485132660000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 36    coordinates: [  0.622276960000000,  0.250000000000000,  0.985132660000000 ]    mass: 121.760000    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.292255780000000,  0.250000000000000,  0.369372610000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.207744220000000,  0.750000000000000,  0.869372610000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.707744220000000,  0.750000000000000,  0.630627390000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.792255780000000,  0.250000000000000,  0.130627390000000 ]    mass: 121.760000    reduced_to: 40supercell:  lattice:  - [    14.859108790000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.357520980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.258271120000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.514755980000000,  0.526777000000000,  0.385318155000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.514755980000000,  0.526777000000000,  0.885318155000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.014755980000000,  0.973223000000000,  0.364681845000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.014755980000000,  0.973223000000000,  0.864681845000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.485244020000000,  0.026777000000000,  0.114681845000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.485244020000000,  0.026777000000000,  0.614681845000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.985244020000000,  0.473223000000000,  0.135318155000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.985244020000000,  0.473223000000000,  0.635318155000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.985244020000000,  0.026777000000000,  0.135318155000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.985244020000000,  0.026777000000000,  0.635318155000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.514755980000000,  0.973223000000000,  0.385318155000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.514755980000000,  0.973223000000000,  0.885318155000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.014755980000000,  0.526777000000000,  0.364681845000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.014755980000000,  0.526777000000000,  0.864681845000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.485244020000000,  0.473223000000000,  0.114681845000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.485244020000000,  0.473223000000000,  0.614681845000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.736224400000000,  0.029314070000000,  0.204906365000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.736224400000000,  0.029314070000000,  0.704906365000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.763775600000000,  0.970685930000000,  0.454906365000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.763775600000000,  0.970685930000000,  0.954906365000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.263775600000000,  0.529314070000000,  0.295093635000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.263775600000000,  0.529314070000000,  0.795093635000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.763775600000000,  0.529314070000000,  0.454906365000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.763775600000000,  0.529314070000000,  0.954906365000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 25    coordinates: [  0.263775600000000,  0.970685930000000,  0.295093635000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.263775600000000,  0.970685930000000,  0.795093635000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.236224400000000,  0.029314070000000,  0.045093635000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.236224400000000,  0.029314070000000,  0.545093635000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 29    coordinates: [  0.736224400000000,  0.470685930000000,  0.204906365000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.736224400000000,  0.470685930000000,  0.704906365000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.236224400000000,  0.470685930000000,  0.045093635000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.236224400000000,  0.470685930000000,  0.545093635000000 ]    mass: 39.098300    reduced_to: 31  - symbol: Ga # 33    coordinates: [  0.404796680000000,  0.250000000000000,  0.292039640000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.404796680000000,  0.250000000000000,  0.792039640000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 35    coordinates: [  0.320739720000000,  0.750000000000000,  0.141833180000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.320739720000000,  0.750000000000000,  0.641833180000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 37    coordinates: [  0.820739720000000,  0.750000000000000,  0.108166820000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.820739720000000,  0.750000000000000,  0.608166820000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 39    coordinates: [  0.679260280000000,  0.250000000000000,  0.358166820000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.679260280000000,  0.250000000000000,  0.858166820000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 41    coordinates: [  0.095203320000000,  0.750000000000000,  0.042039640000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.095203320000000,  0.750000000000000,  0.542039640000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 43    coordinates: [  0.904796680000000,  0.250000000000000,  0.457960360000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.904796680000000,  0.250000000000000,  0.957960360000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 45    coordinates: [  0.595203320000000,  0.750000000000000,  0.207960360000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.595203320000000,  0.750000000000000,  0.707960360000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 47    coordinates: [  0.179260280000000,  0.250000000000000,  0.391833180000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.179260280000000,  0.250000000000000,  0.891833180000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Sb # 49    coordinates: [  0.352904390000000,  0.250000000000000,  0.426656935000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.352904390000000,  0.250000000000000,  0.926656935000000 ]    mass: 121.760000    reduced_to: 49  - 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