# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09d25b16-beb0-45f5-a693-091a15ea0d98/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 SiP2O7 / P2_1/c (14) / materials id 4769](https://mdr.nims.go.jp/datasets/62f81cc7-1bcc-41ce-b4cf-2815b8de0cad)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.767395850000000,     0.000000000000000,    -0.002827060000000 ] # a  - [     0.000000000000000,     6.354675470000000,     0.000000000000000 ] # b  - [    -0.014542560000000,     0.000000000000000,    14.825301070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.834575090000000,  0.991228770000000,  0.252980000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.165424910000000,  0.491228770000000,  0.247020000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.165424910000000,  0.008771230000000,  0.747020000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.834575090000000,  0.508771230000000,  0.752980000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.450231800000000,  0.203526160000000,  0.178946870000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.549768200000000,  0.703526160000000,  0.321053130000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.549768200000000,  0.796473840000000,  0.821053130000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.450231800000000,  0.296473840000000,  0.678946870000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.952464160000000,  0.257632660000000,  0.132060200000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.047535840000000,  0.757632660000000,  0.367939800000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.047535840000000,  0.742367340000000,  0.867939800000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.952464160000000,  0.242367340000000,  0.632060200000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.713764440000000,  0.564468170000000,  0.589280020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.286235560000000,  0.064468170000000,  0.910719980000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.286235560000000,  0.435531830000000,  0.410719980000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.713764440000000,  0.935531830000000,  0.089280020000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.662683370000000,  0.832603710000000,  0.474774110000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.337316630000000,  0.332603710000000,  0.025225890000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.337316630000000,  0.167396290000000,  0.525225890000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.662683370000000,  0.667396290000000,  0.974774110000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.544423850000000,  0.918790770000000,  0.637014970000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.455576150000000,  0.418790770000000,  0.862985030000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.455576150000000,  0.081209230000000,  0.362985030000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.544423850000000,  0.581209230000000,  0.137014970000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.050970900000000,  0.867040130000000,  0.591996940000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.949029100000000,  0.367040130000000,  0.908003060000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.949029100000000,  0.132959870000000,  0.408003060000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.050970900000000,  0.632959870000000,  0.091996940000000 ]    mass: 15.999400  - symbol: Si # 29    coordinates: [  0.250111820000000,  0.083580350000000,  0.635223060000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.749888180000000,  0.583580350000000,  0.864776940000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.749888180000000,  0.916419650000000,  0.364776940000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.250111820000000,  0.416419650000000,  0.135223060000000 ]    mass: 28.085500  - symbol: P  # 33    coordinates: [  0.746297080000000,  0.689805620000000,  0.072802280000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.253702920000000,  0.189805620000000,  0.427197720000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.253702920000000,  0.310194380000000,  0.927197720000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.746297080000000,  0.810194380000000,  0.572802280000000 ]    mass: 30.973762  - symbol: P  # 37    coordinates: [  0.738177410000000,  0.395309000000000,  0.668473420000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.261822590000000,  0.895309000000000,  0.831526580000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.261822590000000,  0.604691000000000,  0.331526580000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.738177410000000,  0.104691000000000,  0.168473420000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.209758243945643,     0.000000000000000,     0.000205757834777 ] # a*  - [     0.000000000000000,     0.157364448384647,     0.000000000000000 ] # b*  - [     0.000039999129753,     0.000000000000000,     0.067452295030508 ] # c*unit_cell:  lattice:  - [     4.767395850000000,     0.000000000000000,    -0.002827060000000 ] # a  - [     0.000000000000000,     6.354675470000000,     0.000000000000000 ] # b  - [    -0.014542560000000,     0.000000000000000,    14.825301070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.834575090000000,  0.991228770000000,  0.252980000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.165424910000000,  0.491228770000000,  0.247020000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.165424910000000,  0.008771230000000,  0.747020000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.834575090000000,  0.508771230000000,  0.752980000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.450231800000000,  0.203526160000000,  0.178946870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.549768200000000,  0.703526160000000,  0.321053130000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.549768200000000,  0.796473840000000,  0.821053130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.450231800000000,  0.296473840000000,  0.678946870000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.952464160000000,  0.257632660000000,  0.132060200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.047535840000000,  0.757632660000000,  0.367939800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.047535840000000,  0.742367340000000,  0.867939800000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.952464160000000,  0.242367340000000,  0.632060200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.713764440000000,  0.564468170000000,  0.589280020000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.286235560000000,  0.064468170000000,  0.910719980000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.286235560000000,  0.435531830000000,  0.410719980000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.713764440000000,  0.935531830000000,  0.089280020000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.662683370000000,  0.832603710000000,  0.474774110000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.337316630000000,  0.332603710000000,  0.025225890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.337316630000000,  0.167396290000000,  0.525225890000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.662683370000000,  0.667396290000000,  0.974774110000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.544423850000000,  0.918790770000000,  0.637014970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.455576150000000,  0.418790770000000,  0.862985030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.455576150000000,  0.081209230000000,  0.362985030000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.544423850000000,  0.581209230000000,  0.137014970000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.050970900000000,  0.867040130000000,  0.591996940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.949029100000000,  0.367040130000000,  0.908003060000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.949029100000000,  0.132959870000000,  0.408003060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.050970900000000,  0.632959870000000,  0.091996940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.250111820000000,  0.083580350000000,  0.635223060000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.749888180000000,  0.583580350000000,  0.864776940000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.749888180000000,  0.916419650000000,  0.364776940000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.250111820000000,  0.416419650000000,  0.135223060000000 ]    mass: 28.085500    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.746297080000000,  0.689805620000000,  0.072802280000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.253702920000000,  0.189805620000000,  0.427197720000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.253702920000000,  0.310194380000000,  0.927197720000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.746297080000000,  0.810194380000000,  0.572802280000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.738177410000000,  0.395309000000000,  0.668473420000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.261822590000000,  0.895309000000000,  0.831526580000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.261822590000000,  0.604691000000000,  0.331526580000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.738177410000000,  0.104691000000000,  0.168473420000000 ]    mass: 30.973762    reduced_to: 40supercell:  lattice:  - [     9.534791700000000,     0.000000000000000,    -0.005654120000000 ] # a  - [     0.000000000000000,     6.354675470000000,     0.000000000000000 ] # b  - [    -0.014542560000000,     0.000000000000000,    14.825301070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417287545000000,  0.991228770000000,  0.252980000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.917287545000000,  0.991228770000000,  0.252980000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.082712455000000,  0.491228770000000,  0.247020000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.582712455000000,  0.491228770000000,  0.247020000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.082712455000000,  0.008771230000000,  0.747020000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.582712455000000,  0.008771230000000,  0.747020000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.417287545000000,  0.508771230000000,  0.752980000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.917287545000000,  0.508771230000000,  0.752980000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.225115900000000,  0.203526160000000,  0.178946870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.725115900000000,  0.203526160000000,  0.178946870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.274884100000000,  0.703526160000000,  0.321053130000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.774884100000000,  0.703526160000000,  0.321053130000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.274884100000000,  0.796473840000000,  0.821053130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.774884100000000,  0.796473840000000,  0.821053130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.225115900000000,  0.296473840000000,  0.678946870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.725115900000000,  0.296473840000000,  0.678946870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.476232080000000,  0.257632660000000,  0.132060200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.976232080000000,  0.257632660000000,  0.132060200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.023767920000000,  0.757632660000000,  0.367939800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.523767920000000,  0.757632660000000,  0.367939800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.023767920000000,  0.742367340000000,  0.867939800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.523767920000000,  0.742367340000000,  0.867939800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.476232080000000,  0.242367340000000,  0.632060200000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.976232080000000,  0.242367340000000,  0.632060200000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.356882220000000,  0.564468170000000,  0.589280020000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.856882220000000,  0.564468170000000,  0.589280020000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.143117780000000,  0.064468170000000,  0.910719980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.643117780000000,  0.064468170000000,  0.910719980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.143117780000000,  0.435531830000000,  0.410719980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.643117780000000,  0.435531830000000,  0.410719980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.356882220000000,  0.935531830000000,  0.089280020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.856882220000000,  0.935531830000000,  0.089280020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.331341685000000,  0.832603710000000,  0.474774110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.831341685000000,  0.832603710000000,  0.474774110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.168658315000000,  0.332603710000000,  0.025225890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.668658315000000,  0.332603710000000,  0.025225890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.168658315000000,  0.167396290000000,  0.525225890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.668658315000000,  0.167396290000000,  0.525225890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.331341685000000,  0.667396290000000,  0.974774110000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.831341685000000,  0.667396290000000,  0.974774110000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.272211925000000,  0.918790770000000,  0.637014970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.772211925000000,  0.918790770000000,  0.637014970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.227788075000000,  0.418790770000000,  0.862985030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.727788075000000,  0.418790770000000,  0.862985030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.227788075000000,  0.081209230000000,  0.362985030000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.727788075000000,  0.081209230000000,  0.362985030000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.272211925000000,  0.581209230000000,  0.137014970000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.772211925000000,  0.581209230000000,  0.137014970000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.025485450000000,  0.867040130000000,  0.591996940000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.525485450000000,  0.867040130000000,  0.591996940000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.474514550000000,  0.367040130000000,  0.908003060000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.974514550000000,  0.367040130000000,  0.908003060000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.474514550000000,  0.132959870000000,  0.408003060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.974514550000000,  0.132959870000000,  0.408003060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.025485450000000,  0.632959870000000,  0.091996940000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.525485450000000,  0.632959870000000,  0.091996940000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Si # 57    coordinates: [  0.125055910000000,  0.083580350000000,  0.635223060000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.625055910000000,  0.083580350000000,  0.635223060000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 59    coordinates: [  0.374944090000000,  0.583580350000000,  0.864776940000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 60    coordinates: [  0.874944090000000,  0.583580350000000,  0.864776940000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 61    coordinates: [  0.374944090000000,  0.916419650000000,  0.364776940000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.874944090000000,  0.916419650000000,  0.364776940000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 63    coordinates: [  0.125055910000000,  0.416419650000000,  0.135223060000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.625055910000000,  0.416419650000000,  0.135223060000000 ]    mass: 28.085500    reduced_to: 63  - symbol: P  # 65    coordinates: [  0.373148540000000,  0.689805620000000,  0.072802280000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.873148540000000,  0.689805620000000,  0.072802280000000 ]    mass: 30.973762    reduced_to: 65  - 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