# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e3ec6f6-78f6-4915-838e-7544ffe47c27/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 KH8N3 / C222_1 (20) / materials id 974267](https://mdr.nims.go.jp/datasets/eb9ac062-c62b-4962-9611-3377a6f59f55)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.440937935000000,    -4.792105945000000,     0.000000000000000 ] # a  - [     3.440937935000000,     4.792105945000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.558382010000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.439281210000000,  0.560718790000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.560718790000000,  0.439281210000000,  0.750000000000000 ]    mass: 39.098300  - symbol: H  # 3    coordinates: [  0.025855440000000,  0.714089200000000,  0.025297090000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.000591760000000,  0.425194000000000,  0.056362340000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.082329710000000,  0.087485210000000,  0.122494650000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.914852140000000,  0.582849340000000,  0.239194740000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.417150660000000,  0.085147860000000,  0.260805260000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.912514790000000,  0.917670290000000,  0.377505350000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.574806000000000,  0.999408240000000,  0.443637660000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.285910800000000,  0.974144560000000,  0.474702910000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.974144560000000,  0.285910800000000,  0.525297090000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.999408240000000,  0.574806000000000,  0.556362340000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.917670290000000,  0.912514790000000,  0.622494650000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.085147860000000,  0.417150660000000,  0.739194740000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.582849340000000,  0.914852140000000,  0.760805260000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.087485210000000,  0.082329710000000,  0.877505350000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.425194000000000,  0.000591760000000,  0.943637660000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.714089200000000,  0.025855440000000,  0.974702910000000 ]    mass: 1.007940  - symbol: N  # 19    coordinates: [  0.179428520000000,  0.179428520000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.916527740000000,  0.554387960000000,  0.083909790000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.445612040000000,  0.083472260000000,  0.416090210000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.820571480000000,  0.820571480000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.083472260000000,  0.445612040000000,  0.583909790000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.554387960000000,  0.916527740000000,  0.916090210000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.145309217848476,    -0.104338260826994,     0.000000000000000 ] # a*  - [     0.145309217848476,     0.104338260826994,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.152476631961242 ] # c*unit_cell:  lattice:  - [     6.881875870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.584211890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.558382010000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.060718790000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.939281210000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.560718790000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.439281210000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.369972320000000,  0.344116880000000,  0.025297090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.712892880000000,  0.712301120000000,  0.056362340000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.584907460000000,  0.502577750000000,  0.122494650000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.248850740000000,  0.333998600000000,  0.239194740000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.751149260000000,  0.333998600000000,  0.260805260000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.415092540000000,  0.502577750000000,  0.377505350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.287107120000000,  0.712301120000000,  0.443637660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.630027680000000,  0.344116880000000,  0.474702910000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.630027680000000,  0.655883120000000,  0.525297090000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.287107120000000,  0.287698880000000,  0.556362340000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.415092540000000,  0.497422250000000,  0.622494650000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.751149260000000,  0.666001400000000,  0.739194740000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.248850740000000,  0.666001400000000,  0.760805260000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.584907460000000,  0.497422250000000,  0.877505350000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.712892880000000,  0.287698880000000,  0.943637660000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.369972320000000,  0.655883120000000,  0.974702910000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.869972320000000,  0.844116880000000,  0.025297090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.212892880000000,  0.212301120000000,  0.056362340000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 23    coordinates: [  0.084907460000000,  0.002577750000000,  0.122494650000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.748850740000000,  0.833998600000000,  0.239194740000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.251149260000000,  0.833998600000000,  0.260805260000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.915092540000000,  0.002577750000000,  0.377505350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 27    coordinates: [  0.787107120000000,  0.212301120000000,  0.443637660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.130027680000000,  0.844116880000000,  0.474702910000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 29    coordinates: [  0.130027680000000,  0.155883120000000,  0.525297090000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.787107120000000,  0.787698880000000,  0.556362340000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 31    coordinates: [  0.915092540000000,  0.997422250000000,  0.622494650000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.251149260000000,  0.166001400000000,  0.739194740000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 33    coordinates: [  0.748850740000000,  0.166001400000000,  0.760805260000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 34    coordinates: [  0.084907460000000,  0.997422250000000,  0.877505350000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 35    coordinates: [  0.212892880000000,  0.787698880000000,  0.943637660000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.869972320000000,  0.155883120000000,  0.974702910000000 ]    mass: 1.007940    reduced_to: 20  - symbol: N  # 37    coordinates: [  0.679428520000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.235457850000000,  0.318930110000000,  0.083909790000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.764542150000000,  0.318930110000000,  0.416090210000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.320571480000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.764542150000000,  0.681069890000000,  0.583909790000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.235457850000000,  0.681069890000000,  0.916090210000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.179428520000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 44    coordinates: [  0.735457850000000,  0.818930110000000,  0.083909790000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 45    coordinates: [  0.264542150000000,  0.818930110000000,  0.416090210000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 46    coordinates: [  0.820571480000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 47    coordinates: [  0.264542150000000,  0.181069890000000,  0.583909790000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 48    coordinates: [  0.735457850000000,  0.181069890000000,  0.916090210000000 ]    mass: 14.006700    reduced_to: 42supercell:  lattice:  - [     6.881875870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.584211890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.116764020000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.060718790000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.060718790000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.939281210000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.939281210000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.560718790000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.560718790000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.439281210000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.439281210000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: H  # 9    coordinates: [  0.369972320000000,  0.344116880000000,  0.012648545000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.369972320000000,  0.344116880000000,  0.512648545000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.712892880000000,  0.712301120000000,  0.028181170000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.712892880000000,  0.712301120000000,  0.528181170000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.584907460000000,  0.502577750000000,  0.061247325000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.584907460000000,  0.502577750000000,  0.561247325000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.248850740000000,  0.333998600000000,  0.119597370000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.248850740000000,  0.333998600000000,  0.619597370000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.751149260000000,  0.333998600000000,  0.130402630000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.751149260000000,  0.333998600000000,  0.630402630000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.415092540000000,  0.502577750000000,  0.188752675000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.415092540000000,  0.502577750000000,  0.688752675000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.287107120000000,  0.712301120000000,  0.221818830000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.287107120000000,  0.712301120000000,  0.721818830000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.630027680000000,  0.344116880000000,  0.237351455000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.630027680000000,  0.344116880000000,  0.737351455000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.630027680000000,  0.655883120000000,  0.262648545000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.630027680000000,  0.655883120000000,  0.762648545000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.287107120000000,  0.287698880000000,  0.278181170000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.287107120000000,  0.287698880000000,  0.778181170000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.415092540000000,  0.497422250000000,  0.311247325000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.415092540000000,  0.497422250000000,  0.811247325000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.751149260000000,  0.666001400000000,  0.369597370000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.751149260000000,  0.666001400000000,  0.869597370000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.248850740000000,  0.666001400000000,  0.380402630000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.248850740000000,  0.666001400000000,  0.880402630000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.584907460000000,  0.497422250000000,  0.438752675000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.584907460000000,  0.497422250000000,  0.938752675000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.712892880000000,  0.287698880000000,  0.471818830000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.712892880000000,  0.287698880000000,  0.971818830000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.369972320000000,  0.655883120000000,  0.487351455000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.369972320000000,  0.655883120000000,  0.987351455000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.869972320000000,  0.844116880000000,  0.012648545000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 42    coordinates: [  0.869972320000000,  0.844116880000000,  0.512648545000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 43    coordinates: [  0.212892880000000,  0.212301120000000,  0.028181170000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 44    coordinates: [  0.212892880000000,  0.212301120000000,  0.528181170000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 45    coordinates: [  0.084907460000000,  0.002577750000000,  0.061247325000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 46    coordinates: [  0.084907460000000,  0.002577750000000,  0.561247325000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 47    coordinates: [  0.748850740000000,  0.833998600000000,  0.119597370000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 48    coordinates: [  0.748850740000000,  0.833998600000000,  0.619597370000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 49    coordinates: [  0.251149260000000,  0.833998600000000,  0.130402630000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 50    coordinates: [  0.251149260000000,  0.833998600000000,  0.630402630000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 51    coordinates: [  0.915092540000000,  0.002577750000000,  0.188752675000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 52    coordinates: [  0.915092540000000,  0.002577750000000,  0.688752675000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 53    coordinates: [  0.787107120000000,  0.212301120000000,  0.221818830000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 54    coordinates: [  0.787107120000000,  0.212301120000000,  0.721818830000000 ]    mass: 1.007940    reduced_to: 21  - 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