# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0092757c-bd65-4bcc-8ed2-9d9a5d401b6e/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 LiSn4(PO4)3 / P6_3 (173) / materials id 673101](https://mdr.nims.go.jp/datasets/a8870e9c-a52a-4f2a-9bf1-a812c4cdf7cc)

## 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"  number: 173  Hall_symbol: "P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.574655310000001,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.787327650000000,     8.291894760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.054235710000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.530479870000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.030479870000000 ]    mass: 6.941000  - symbol: Sn # 3    coordinates: [  0.764964670000000,  0.023219650000000,  0.220826420000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.235035330000000,  0.976780350000000,  0.720826420000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.460646690000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.741745000000000,  0.764964670000000,  0.720826420000000 ]    mass: 118.710000  - symbol: Sn # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.960646690000000 ]    mass: 118.710000  - symbol: Sn # 8    coordinates: [  0.023219650000000,  0.258255000000000,  0.720826420000000 ]    mass: 118.710000  - symbol: Sn # 9    coordinates: [  0.258255000000000,  0.235035330000000,  0.220826420000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.976780350000000,  0.741745000000000,  0.220826420000000 ]    mass: 118.710000  - symbol: P  # 11    coordinates: [  0.591441560000000,  0.983488900000000,  0.756586220000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.607952650000000,  0.591441560000000,  0.256586220000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.408558440000000,  0.016511100000000,  0.256586220000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.016511100000000,  0.607952650000000,  0.756586220000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.392047350000000,  0.408558440000000,  0.756586220000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.983488900000000,  0.392047350000000,  0.256586220000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.335102280000000,  0.833670780000000,  0.226520040000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.943854210000000,  0.285304190000000,  0.436204330000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.636488640000000,  0.906788740000000,  0.588883590000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.056145790000000,  0.714695810000000,  0.936204330000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.363511360000000,  0.093211260000000,  0.088883590000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.595242560000000,  0.102524560000000,  0.273925480000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.714695810000000,  0.658550000000000,  0.436204330000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.270300120000000,  0.363511360000000,  0.588883590000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.729699880000000,  0.636488640000000,  0.088883590000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.498568500000000,  0.664897720000000,  0.226520040000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.166329220000000,  0.501431500000000,  0.226520040000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.897475440000000,  0.492717990000000,  0.273925480000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.507282010000000,  0.404757440000000,  0.273925480000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.285304190000000,  0.341450000000000,  0.936204330000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.341450000000000,  0.056145790000000,  0.436204330000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.501431500000000,  0.335102280000000,  0.726520040000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.906788740000000,  0.270300120000000,  0.088883590000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.404757440000000,  0.897475440000000,  0.773925480000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.833670780000000,  0.498568500000000,  0.726520040000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.492717990000000,  0.595242560000000,  0.773925480000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.664897720000000,  0.166329220000000,  0.726520040000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.093211260000000,  0.729699880000000,  0.588883590000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.102524560000000,  0.507282010000000,  0.773925480000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.658550000000000,  0.943854210000000,  0.936204330000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.104442402178027,     0.060299848737985,     0.000000000000000 ] # a*  - [     0.000000000125957,     0.120599697601926,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.141758801535709 ] # c*unit_cell:  lattice:  - [     9.574655310000001,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.787327650000000,     8.291894760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.054235710000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.530479870000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.030479870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.764964670000000,  0.023219650000000,  0.220826420000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.235035330000000,  0.976780350000000,  0.720826420000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.460646690000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.741745000000000,  0.764964670000000,  0.720826420000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.960646690000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.023219650000000,  0.258255000000000,  0.720826420000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.258255000000000,  0.235035330000000,  0.220826420000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.976780350000000,  0.741745000000000,  0.220826420000000 ]    mass: 118.710000    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.591441560000000,  0.983488900000000,  0.756586220000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.607952650000000,  0.591441560000000,  0.256586220000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.408558440000000,  0.016511100000000,  0.256586220000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.016511100000000,  0.607952650000000,  0.756586220000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.392047350000000,  0.408558440000000,  0.756586220000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.983488900000000,  0.392047350000000,  0.256586220000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.335102280000000,  0.833670780000000,  0.226520040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.943854210000000,  0.285304190000000,  0.436204330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.636488640000000,  0.906788740000000,  0.588883590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.056145790000000,  0.714695810000000,  0.936204330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.363511360000000,  0.093211260000000,  0.088883590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.595242560000000,  0.102524560000000,  0.273925480000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.714695810000000,  0.658550000000000,  0.436204330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.270300120000000,  0.363511360000000,  0.588883590000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.729699880000000,  0.636488640000000,  0.088883590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.498568500000000,  0.664897720000000,  0.226520040000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.166329220000000,  0.501431500000000,  0.226520040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.897475440000000,  0.492717990000000,  0.273925480000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.507282010000000,  0.404757440000000,  0.273925480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.285304190000000,  0.341450000000000,  0.936204330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.341450000000000,  0.056145790000000,  0.436204330000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.501431500000000,  0.335102280000000,  0.726520040000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.906788740000000,  0.270300120000000,  0.088883590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.404757440000000,  0.897475440000000,  0.773925480000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.833670780000000,  0.498568500000000,  0.726520040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.492717990000000,  0.595242560000000,  0.773925480000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.664897720000000,  0.166329220000000,  0.726520040000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.093211260000000,  0.729699880000000,  0.588883590000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.102524560000000,  0.507282010000000,  0.773925480000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.658550000000000,  0.943854210000000,  0.936204330000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     9.574655310000001,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.787327650000000,     8.291894760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.108471420000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.265239935000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.765239935000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.015239935000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.515239935000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Sn # 5    coordinates: [  0.764964670000000,  0.023219650000000,  0.110413210000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.764964670000000,  0.023219650000000,  0.610413210000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 7    coordinates: [  0.235035330000000,  0.976780350000000,  0.360413210000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.235035330000000,  0.976780350000000,  0.860413210000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.230323345000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.730323345000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 11    coordinates: [  0.741745000000000,  0.764964670000000,  0.360413210000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 12    coordinates: [  0.741745000000000,  0.764964670000000,  0.860413210000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.480323345000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.980323345000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 15    coordinates: [  0.023219650000000,  0.258255000000000,  0.360413210000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.023219650000000,  0.258255000000000,  0.860413210000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 17    coordinates: [  0.258255000000000,  0.235035330000000,  0.110413210000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.258255000000000,  0.235035330000000,  0.610413210000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 19    coordinates: [  0.976780350000000,  0.741745000000000,  0.110413210000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.976780350000000,  0.741745000000000,  0.610413210000000 ]    mass: 118.710000    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.591441560000000,  0.983488900000000,  0.378293110000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.591441560000000,  0.983488900000000,  0.878293110000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.607952650000000,  0.591441560000000,  0.128293110000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.607952650000000,  0.591441560000000,  0.628293110000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.408558440000000,  0.016511100000000,  0.128293110000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.408558440000000,  0.016511100000000,  0.628293110000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.016511100000000,  0.607952650000000,  0.378293110000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.016511100000000,  0.607952650000000,  0.878293110000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.392047350000000,  0.408558440000000,  0.378293110000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.392047350000000,  0.408558440000000,  0.878293110000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.983488900000000,  0.392047350000000,  0.128293110000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.983488900000000,  0.392047350000000,  0.628293110000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.335102280000000,  0.833670780000000,  0.113260020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.335102280000000,  0.833670780000000,  0.613260020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.943854210000000,  0.285304190000000,  0.218102165000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.943854210000000,  0.285304190000000,  0.718102165000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.636488640000000,  0.906788740000000,  0.294441795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.636488640000000,  0.906788740000000,  0.794441795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.056145790000000,  0.714695810000000,  0.468102165000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.056145790000000,  0.714695810000000,  0.968102165000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.363511360000000,  0.093211260000000,  0.044441795000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.363511360000000,  0.093211260000000,  0.544441795000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.595242560000000,  0.102524560000000,  0.136962740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.595242560000000,  0.102524560000000,  0.636962740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.714695810000000,  0.658550000000000,  0.218102165000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.714695810000000,  0.658550000000000,  0.718102165000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.270300120000000,  0.363511360000000,  0.294441795000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.270300120000000,  0.363511360000000,  0.794441795000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.729699880000000,  0.636488640000000,  0.044441795000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.729699880000000,  0.636488640000000,  0.544441795000000 ]    mass: 15.999400    reduced_to: 49  - 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