# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e31fa06-ca7e-42eb-ae98-273c90134512/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 K2Na(H2N)3 / P4_2/m (84) / materials id 866641](https://mdr.nims.go.jp/datasets/19f6d1dc-e0ae-40a6-9436-091484aef316)

## 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: "P4_2/m"  number: 84  Hall_symbol: "-P 4c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.986891700000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -0.000000030000000,     6.986891700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.342684070000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.150459860000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.650459860000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.849540140000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.349540140000000 ]    mass: 39.098300  - symbol: Na # 9    coordinates: [  0.863736170000000,  0.828650270000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.136263830000000,  0.171349730000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.171349730000000,  0.863736170000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.828650270000000,  0.136263830000000,  0.500000000000000 ]    mass: 22.989769  - symbol: H  # 13    coordinates: [  0.663804990000000,  0.651501290000000,  0.220271200000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.336195010000000,  0.348498710000000,  0.220271200000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.348498710000000,  0.663804990000000,  0.720271200000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.651501290000000,  0.336195010000000,  0.720271200000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.336195010000000,  0.348498710000000,  0.779728800000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.663804990000000,  0.651501290000000,  0.779728800000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.651501290000000,  0.336195010000000,  0.279728800000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.348498710000000,  0.663804990000000,  0.279728800000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.832125830000000,  0.556294490000000,  0.148783660000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.167874170000000,  0.443705510000000,  0.148783660000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.443705510000000,  0.832125830000000,  0.648783660000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.556294490000000,  0.167874170000000,  0.648783660000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.167874170000000,  0.443705510000000,  0.851216340000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.832125830000000,  0.556294490000000,  0.851216340000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.556294490000000,  0.167874170000000,  0.351216340000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.443705510000000,  0.832125830000000,  0.351216340000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.206726280000000,  0.748151260000000,  0.065526150000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.793273720000000,  0.251848740000000,  0.065526150000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.251848740000000,  0.206726280000000,  0.565526150000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.748151260000000,  0.793273720000000,  0.565526150000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.793273720000000,  0.251848740000000,  0.934473850000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.206726280000000,  0.748151260000000,  0.934473850000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.748151260000000,  0.793273720000000,  0.434473850000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.251848740000000,  0.206726280000000,  0.434473850000000 ]    mass: 1.007940  - symbol: N  # 37    coordinates: [  0.224769380000000,  0.838803620000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 38    coordinates: [  0.775230620000000,  0.161196380000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 39    coordinates: [  0.161196380000000,  0.224769380000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 40    coordinates: [  0.838803620000000,  0.775230620000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 41    coordinates: [  0.768830920000000,  0.687180370000000,  0.164815490000000 ]    mass: 14.006700  - symbol: N  # 42    coordinates: [  0.231169080000000,  0.312819630000000,  0.164815490000000 ]    mass: 14.006700  - symbol: N  # 43    coordinates: [  0.312819630000000,  0.768830920000000,  0.664815490000000 ]    mass: 14.006700  - symbol: N  # 44    coordinates: [  0.687180370000000,  0.231169080000000,  0.664815490000000 ]    mass: 14.006700  - symbol: N  # 45    coordinates: [  0.231169080000000,  0.312819630000000,  0.835184510000000 ]    mass: 14.006700  - symbol: N  # 46    coordinates: [  0.768830920000000,  0.687180370000000,  0.835184510000000 ]    mass: 14.006700  - symbol: N  # 47    coordinates: [  0.687180370000000,  0.231169080000000,  0.335184510000000 ]    mass: 14.006700  - symbol: N  # 48    coordinates: [  0.312819630000000,  0.768830920000000,  0.335184510000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.143125161078423,     0.000000000614544,     0.000000000000000 ] # a*  - [    -0.000000000614544,     0.143125161078423,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.081019654584742 ] # c*unit_cell:  lattice:  - [     6.986891700000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -0.000000030000000,     6.986891700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.342684070000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.150459860000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.650459860000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.849540140000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.349540140000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.863736170000000,  0.828650270000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.136263830000000,  0.171349730000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.171349730000000,  0.863736170000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.828650270000000,  0.136263830000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.663804990000000,  0.651501290000000,  0.220271200000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.336195010000000,  0.348498710000000,  0.220271200000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.348498710000000,  0.663804990000000,  0.720271200000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.651501290000000,  0.336195010000000,  0.720271200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.336195010000000,  0.348498710000000,  0.779728800000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.663804990000000,  0.651501290000000,  0.779728800000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.651501290000000,  0.336195010000000,  0.279728800000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.348498710000000,  0.663804990000000,  0.279728800000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.832125830000000,  0.556294490000000,  0.148783660000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.167874170000000,  0.443705510000000,  0.148783660000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.443705510000000,  0.832125830000000,  0.648783660000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.556294490000000,  0.167874170000000,  0.648783660000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.167874170000000,  0.443705510000000,  0.851216340000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.832125830000000,  0.556294490000000,  0.851216340000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.556294490000000,  0.167874170000000,  0.351216340000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.443705510000000,  0.832125830000000,  0.351216340000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.206726280000000,  0.748151260000000,  0.065526150000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.793273720000000,  0.251848740000000,  0.065526150000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.251848740000000,  0.206726280000000,  0.565526150000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.748151260000000,  0.793273720000000,  0.565526150000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.793273720000000,  0.251848740000000,  0.934473850000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.206726280000000,  0.748151260000000,  0.934473850000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.748151260000000,  0.793273720000000,  0.434473850000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.251848740000000,  0.206726280000000,  0.434473850000000 ]    mass: 1.007940    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.224769380000000,  0.838803620000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.775230620000000,  0.161196380000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.161196380000000,  0.224769380000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.838803620000000,  0.775230620000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.768830920000000,  0.687180370000000,  0.164815490000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.231169080000000,  0.312819630000000,  0.164815490000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.312819630000000,  0.768830920000000,  0.664815490000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.687180370000000,  0.231169080000000,  0.664815490000000 ]    mass: 14.006700    reduced_to: 44  - symbol: N  # 45    coordinates: [  0.231169080000000,  0.312819630000000,  0.835184510000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.768830920000000,  0.687180370000000,  0.835184510000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.687180370000000,  0.231169080000000,  0.335184510000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.312819630000000,  0.768830920000000,  0.335184510000000 ]    mass: 14.006700    reduced_to: 48supercell:  lattice:  - [     6.986891700000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -0.000000030000000,     6.986891700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.342684070000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.150459860000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.650459860000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.849540140000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.349540140000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.863736170000000,  0.828650270000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.136263830000000,  0.171349730000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.171349730000000,  0.863736170000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.828650270000000,  0.136263830000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.663804990000000,  0.651501290000000,  0.220271200000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.336195010000000,  0.348498710000000,  0.220271200000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.348498710000000,  0.663804990000000,  0.720271200000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.651501290000000,  0.336195010000000,  0.720271200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.336195010000000,  0.348498710000000,  0.779728800000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.663804990000000,  0.651501290000000,  0.779728800000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.651501290000000,  0.336195010000000,  0.279728800000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.348498710000000,  0.663804990000000,  0.279728800000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.832125830000000,  0.556294490000000,  0.148783660000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.167874170000000,  0.443705510000000,  0.148783660000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.443705510000000,  0.832125830000000,  0.648783660000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.556294490000000,  0.167874170000000,  0.648783660000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.167874170000000,  0.443705510000000,  0.851216340000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.832125830000000,  0.556294490000000,  0.851216340000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.556294490000000,  0.167874170000000,  0.351216340000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.443705510000000,  0.832125830000000,  0.351216340000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.206726280000000,  0.748151260000000,  0.065526150000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.793273720000000,  0.251848740000000,  0.065526150000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.251848740000000,  0.206726280000000,  0.565526150000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.748151260000000,  0.793273720000000,  0.565526150000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.793273720000000,  0.251848740000000,  0.934473850000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.206726280000000,  0.748151260000000,  0.934473850000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.748151260000000,  0.793273720000000,  0.434473850000000 ]    mass: 1.007940    reduced_to: 35  - 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