# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6822c39a-4319-411e-8a25-0434c2868d82/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 K6Na3GaSb4 / P6_3/mmc (194) / materials id 6112](https://mdr.nims.go.jp/datasets/f6461d5b-4258-4b82-a03c-1460ecaeea85)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.143899330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.071949670000000,     8.784874520000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.413343790000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.230465440000000,  0.115232720000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.884767280000000,  0.769534560000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.115232720000000,  0.884767280000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.769534560000000,  0.884767280000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.884767280000000,  0.115232720000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.115232720000000,  0.230465440000000,  0.250000000000000 ]    mass: 22.989769  - symbol: K  # 7    coordinates: [  0.414740360000000,  0.207370180000000,  0.460155630000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.792629820000000,  0.585259640000000,  0.039844370000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.207370180000000,  0.414740360000000,  0.539844370000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.585259640000000,  0.792629820000000,  0.960155630000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.207370180000000,  0.414740360000000,  0.960155630000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.207370180000000,  0.792629820000000,  0.960155630000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.792629820000000,  0.585259640000000,  0.460155630000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.207370180000000,  0.792629820000000,  0.539844370000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.792629820000000,  0.207370180000000,  0.039844370000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.585259640000000,  0.792629820000000,  0.539844370000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.414740360000000,  0.207370180000000,  0.039844370000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.792629820000000,  0.207370180000000,  0.460155630000000 ]    mass: 39.098300  - symbol: Ga # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Sb # 21    coordinates: [  0.481456460000000,  0.962912920000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.518543540000000,  0.481456460000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.962912920000000,  0.481456460000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.037087080000000,  0.518543540000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 25    coordinates: [  0.481456460000000,  0.518543540000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.518543540000000,  0.037087080000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.098581419971564,     0.056916009369808,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.113832018627399,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096030633403298 ] # c*unit_cell:  lattice:  - [    10.143899330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.071949670000000,     8.784874520000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.413343790000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.230465440000000,  0.115232720000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.884767280000000,  0.769534560000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.115232720000000,  0.884767280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.769534560000000,  0.884767280000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.884767280000000,  0.115232720000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.115232720000000,  0.230465440000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.414740360000000,  0.207370180000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.792629820000000,  0.585259640000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.207370180000000,  0.414740360000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.585259640000000,  0.792629820000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.207370180000000,  0.414740360000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.207370180000000,  0.792629820000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.792629820000000,  0.585259640000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.207370180000000,  0.792629820000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.792629820000000,  0.207370180000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.585259640000000,  0.792629820000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.414740360000000,  0.207370180000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.792629820000000,  0.207370180000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.481456460000000,  0.962912920000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.518543540000000,  0.481456460000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.962912920000000,  0.481456460000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.037087080000000,  0.518543540000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.481456460000000,  0.518543540000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.518543540000000,  0.037087080000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 28supercell:  lattice:  - [    20.287798660000000,     0.000000000000000,     0.000000000000000 ] # a  - [   -10.143899340000001,    17.569749040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.413343790000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.115232720000000,  0.057616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.615232720000000,  0.057616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.115232720000000,  0.557616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.615232720000000,  0.557616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.442383640000000,  0.384767280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.942383640000000,  0.384767280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.442383640000000,  0.884767280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.942383640000000,  0.884767280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 9    coordinates: [  0.057616360000000,  0.442383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.557616360000000,  0.442383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.057616360000000,  0.942383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.557616360000000,  0.942383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.384767280000000,  0.442383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.884767280000000,  0.442383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.384767280000000,  0.942383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 16    coordinates: [  0.884767280000000,  0.942383640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 17    coordinates: [  0.442383640000000,  0.057616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.942383640000000,  0.057616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.442383640000000,  0.557616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.942383640000000,  0.557616360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.057616360000000,  0.115232720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.557616360000000,  0.115232720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 23    coordinates: [  0.057616360000000,  0.615232720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 24    coordinates: [  0.557616360000000,  0.615232720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.207370180000000,  0.103685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.707370180000000,  0.103685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.207370180000000,  0.603685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.707370180000000,  0.603685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.396314910000000,  0.292629820000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.896314910000000,  0.292629820000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.396314910000000,  0.792629820000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.896314910000000,  0.792629820000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.103685090000000,  0.207370180000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.603685090000000,  0.207370180000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.103685090000000,  0.707370180000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.603685090000000,  0.707370180000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.292629820000000,  0.396314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.792629820000000,  0.396314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.292629820000000,  0.896314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.792629820000000,  0.896314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.103685090000000,  0.207370180000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.603685090000000,  0.207370180000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.103685090000000,  0.707370180000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.603685090000000,  0.707370180000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.103685090000000,  0.396314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.603685090000000,  0.396314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.103685090000000,  0.896314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.603685090000000,  0.896314910000000,  0.960155630000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 49    coordinates: [  0.396314910000000,  0.292629820000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.896314910000000,  0.292629820000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.396314910000000,  0.792629820000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.896314910000000,  0.792629820000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.103685090000000,  0.396314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.603685090000000,  0.396314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 55    coordinates: [  0.103685090000000,  0.896314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 56    coordinates: [  0.603685090000000,  0.896314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 57    coordinates: [  0.396314910000000,  0.103685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.896314910000000,  0.103685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 59    coordinates: [  0.396314910000000,  0.603685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 60    coordinates: [  0.896314910000000,  0.603685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 61    coordinates: [  0.292629820000000,  0.396314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.792629820000000,  0.396314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.292629820000000,  0.896314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 64    coordinates: [  0.792629820000000,  0.896314910000000,  0.539844370000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.207370180000000,  0.103685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.707370180000000,  0.103685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.207370180000000,  0.603685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 68    coordinates: [  0.707370180000000,  0.603685090000000,  0.039844370000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 69    coordinates: [  0.396314910000000,  0.103685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.896314910000000,  0.103685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 71    coordinates: [  0.396314910000000,  0.603685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 72    coordinates: [  0.896314910000000,  0.603685090000000,  0.460155630000000 ]    mass: 39.098300    reduced_to: 69  - 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