# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55b606da-1166-4ad3-adae-2cc043a51f1e/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 Na2P2PdO7 / C2/c (15) / materials id 8989](https://mdr.nims.go.jp/datasets/6e1c3d5f-093b-4314-8ff3-102aea9cae0d)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.319006585000000,    -2.966728740000000,     0.067906970000000 ] # a  - [     7.319006585000000,     2.966728740000000,     0.067906970000000 ] # b  - [    -3.188069760000000,     0.000000000000000,     7.165806610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.673997160000000,  0.114907840000000,  0.986997780000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.885092160000000,  0.326002840000000,  0.513002220000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.326002840000000,  0.885092160000000,  0.013002220000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.114907840000000,  0.673997160000000,  0.486997780000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.292021730000000,  0.932079390000000,  0.690405180000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.067920610000000,  0.707978270000000,  0.809594820000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.707978270000000,  0.067920610000000,  0.309594820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.932079390000000,  0.292021730000000,  0.190405180000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.473438460000000,  0.526561540000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.526561540000000,  0.473438460000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.674175920000000,  0.702565980000000,  0.392733370000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.297434020000000,  0.325824080000000,  0.107266630000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.325824080000000,  0.297434020000000,  0.607266630000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.702565980000000,  0.674175920000000,  0.892733370000000 ]    mass: 15.999400  - symbol: Na # 15    coordinates: [  0.640294970000000,  0.909431850000000,  0.697681410000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.090568150000000,  0.359705030000000,  0.802318590000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.359705030000000,  0.090568150000000,  0.302318590000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.909431850000000,  0.640294970000000,  0.197681410000000 ]    mass: 22.989769  - symbol: P  # 19    coordinates: [  0.238356640000000,  0.550394600000000,  0.660030660000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.449605400000000,  0.761643360000000,  0.839969340000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.761643360000000,  0.449605400000000,  0.339969340000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.550394600000000,  0.238356640000000,  0.160030660000000 ]    mass: 30.973762  - symbol: Pd # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [     0.068034445503551,    -0.168535799467800,     0.030268547583401 ] # a*  - [     0.068034445503551,     0.168535799467800,     0.030268547583401 ] # b*  - [    -0.001289460712861,     0.000000000000000,     0.138977949517203 ] # c*unit_cell:  lattice:  - [    14.638013170000001,     0.000000000000000,     0.135813940000000 ] # a  - [     0.000000000000000,     5.933457480000000,     0.000000000000000 ] # b  - [    -3.188069760000000,     0.000000000000000,     7.165806610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.894452500000000,  0.220455340000000,  0.986997780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.605547500000000,  0.720455340000000,  0.513002220000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.605547500000000,  0.279544660000000,  0.013002220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.894452500000000,  0.779544660000000,  0.486997780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.612050560000000,  0.320028830000000,  0.690405180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.887949440000000,  0.820028830000000,  0.809594820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.887949440000000,  0.179971170000000,  0.309594820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.612050560000000,  0.679971170000000,  0.190405180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.026561540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.973438460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.688370950000000,  0.014195030000000,  0.392733370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.811629050000000,  0.514195030000000,  0.107266630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.811629050000000,  0.485804970000000,  0.607266630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.688370950000000,  0.985804970000000,  0.892733370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.394452500000000,  0.720455340000000,  0.986997780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.105547500000000,  0.220455340000000,  0.513002220000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.105547500000000,  0.779544660000000,  0.013002220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.394452500000000,  0.279544660000000,  0.486997780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.112050560000000,  0.820028830000000,  0.690405180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.387949440000000,  0.320028830000000,  0.809594820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.387949440000000,  0.679971170000000,  0.309594820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.112050560000000,  0.179971170000000,  0.190405180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.526561540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.473438460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.188370950000000,  0.514195030000000,  0.392733370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.311629050000000,  0.014195030000000,  0.107266630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.311629050000000,  0.985804970000000,  0.607266630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.188370950000000,  0.485804970000000,  0.892733370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Na # 29    coordinates: [  0.774863410000000,  0.134568440000000,  0.697681410000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.725136590000000,  0.634568440000000,  0.802318590000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.725136590000000,  0.365431560000000,  0.302318590000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.774863410000000,  0.865431560000000,  0.197681410000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.274863410000000,  0.634568440000000,  0.697681410000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 34    coordinates: [  0.225136590000000,  0.134568440000000,  0.802318590000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 35    coordinates: [  0.225136590000000,  0.865431560000000,  0.302318590000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 36    coordinates: [  0.274863410000000,  0.365431560000000,  0.197681410000000 ]    mass: 22.989769    reduced_to: 32  - symbol: P  # 37    coordinates: [  0.894375620000000,  0.656018980000000,  0.660030660000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.605624380000000,  0.156018980000000,  0.839969340000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.605624380000000,  0.843981020000000,  0.339969340000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.894375620000000,  0.343981020000000,  0.160030660000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.394375620000000,  0.156018980000000,  0.660030660000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.105624380000000,  0.656018980000000,  0.839969340000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 43    coordinates: [  0.105624380000000,  0.343981020000000,  0.339969340000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 44    coordinates: [  0.394375620000000,  0.843981020000000,  0.160030660000000 ]    mass: 30.973762    reduced_to: 40  - symbol: Pd # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 45  - symbol: Pd # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 46  - symbol: Pd # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 45  - symbol: Pd # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 46supercell:  lattice:  - [    14.638013170000001,     0.000000000000000,     0.135813940000000 ] # a  - [     0.000000000000000,    11.866914960000001,     0.000000000000000 ] # b  - [    -3.188069760000000,     0.000000000000000,     7.165806610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.894452500000000,  0.110227670000000,  0.986997780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.894452500000000,  0.610227670000000,  0.986997780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.605547500000000,  0.360227670000000,  0.513002220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.605547500000000,  0.860227670000000,  0.513002220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.605547500000000,  0.139772330000000,  0.013002220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.605547500000000,  0.639772330000000,  0.013002220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.894452500000000,  0.389772330000000,  0.486997780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.894452500000000,  0.889772330000000,  0.486997780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.612050560000000,  0.160014415000000,  0.690405180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.612050560000000,  0.660014415000000,  0.690405180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.887949440000000,  0.410014415000000,  0.809594820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.887949440000000,  0.910014415000000,  0.809594820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.887949440000000,  0.089985585000000,  0.309594820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.887949440000000,  0.589985585000000,  0.309594820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.612050560000000,  0.339985585000000,  0.190405180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.612050560000000,  0.839985585000000,  0.190405180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.013280770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.513280770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.486719230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.986719230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.688370950000000,  0.007097515000000,  0.392733370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.688370950000000,  0.507097515000000,  0.392733370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.811629050000000,  0.257097515000000,  0.107266630000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.811629050000000,  0.757097515000000,  0.107266630000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.811629050000000,  0.242902485000000,  0.607266630000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.811629050000000,  0.742902485000000,  0.607266630000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.688370950000000,  0.492902485000000,  0.892733370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.688370950000000,  0.992902485000000,  0.892733370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.394452500000000,  0.360227670000000,  0.986997780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.394452500000000,  0.860227670000000,  0.986997780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.105547500000000,  0.110227670000000,  0.513002220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.105547500000000,  0.610227670000000,  0.513002220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.105547500000000,  0.389772330000000,  0.013002220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.105547500000000,  0.889772330000000,  0.013002220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.394452500000000,  0.139772330000000,  0.486997780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.394452500000000,  0.639772330000000,  0.486997780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.112050560000000,  0.410014415000000,  0.690405180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.112050560000000,  0.910014415000000,  0.690405180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.387949440000000,  0.160014415000000,  0.809594820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.387949440000000,  0.660014415000000,  0.809594820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.387949440000000,  0.339985585000000,  0.309594820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.387949440000000,  0.839985585000000,  0.309594820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.112050560000000,  0.089985585000000,  0.190405180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.112050560000000,  0.589985585000000,  0.190405180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.263280770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.763280770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.236719230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.736719230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.188370950000000,  0.257097515000000,  0.392733370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.188370950000000,  0.757097515000000,  0.392733370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.311629050000000,  0.007097515000000,  0.107266630000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.311629050000000,  0.507097515000000,  0.107266630000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.311629050000000,  0.492902485000000,  0.607266630000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.311629050000000,  0.992902485000000,  0.607266630000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.188370950000000,  0.242902485000000,  0.892733370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.188370950000000,  0.742902485000000,  0.892733370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Na # 57    coordinates: [  0.774863410000000,  0.067284220000000,  0.697681410000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.774863410000000,  0.567284220000000,  0.697681410000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.725136590000000,  0.317284220000000,  0.802318590000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.725136590000000,  0.817284220000000,  0.802318590000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 61    coordinates: [  0.725136590000000,  0.182715780000000,  0.302318590000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.725136590000000,  0.682715780000000,  0.302318590000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.774863410000000,  0.432715780000000,  0.197681410000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.774863410000000,  0.932715780000000,  0.197681410000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 65    coordinates: [  0.274863410000000,  0.317284220000000,  0.697681410000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 66    coordinates: [  0.274863410000000,  0.817284220000000,  0.697681410000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 67    coordinates: [  0.225136590000000,  0.067284220000000,  0.802318590000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 68    coordinates: [  0.225136590000000,  0.567284220000000,  0.802318590000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 69    coordinates: [  0.225136590000000,  0.432715780000000,  0.302318590000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 70    coordinates: [  0.225136590000000,  0.932715780000000,  0.302318590000000 ]    mass: 22.989769    reduced_to: 61  - 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