# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/442a87ab-8c3d-4a64-a754-2da1911ce0d3/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 NaAlP2O7 / P2_1/c (14) / materials id 16777](https://mdr.nims.go.jp/datasets/95e02469-ba3a-4351-a7d3-2d0f21880e67)

## 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:  - [     7.233016830000000,     0.000000000000000,    -0.004827350000000 ] # a  - [     0.000000000000000,     7.701494570000000,     0.000000000000000 ] # b  - [    -3.454986730000000,     0.000000000000000,     8.677472750000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.812751440000000,  0.305635070000000,  0.378703540000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.187248560000000,  0.805635070000000,  0.121296460000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.187248560000000,  0.694364930000000,  0.621296460000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.812751440000000,  0.194364930000000,  0.878703540000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.307144960000000,  0.209188770000000,  0.378843630000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.692855040000000,  0.709188770000000,  0.121156370000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.692855040000000,  0.790811230000000,  0.621156370000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.307144960000000,  0.290811230000000,  0.878843630000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.856600190000000,  0.103102670000000,  0.600256250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.143399810000000,  0.603102670000000,  0.899743750000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.143399810000000,  0.896897330000000,  0.399743750000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.856600190000000,  0.396897330000000,  0.100256250000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.500140280000000,  0.081460530000000,  0.644706240000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.499859720000000,  0.581460530000000,  0.855293760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.499859720000000,  0.918539470000000,  0.355293760000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.500140280000000,  0.418539470000000,  0.144706240000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.622312760000000,  0.144203230000000,  0.059306860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.377687240000000,  0.644203230000000,  0.440693140000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.377687240000000,  0.855796770000000,  0.940693140000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.622312760000000,  0.355796770000000,  0.559306860000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.976437730000000,  0.083815080000000,  0.156554260000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.023562270000000,  0.583815080000000,  0.343445740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.023562270000000,  0.916184920000000,  0.843445740000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.976437730000000,  0.416184920000000,  0.656554260000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.312881770000000,  0.135340990000000,  0.113070330000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.687118230000000,  0.635340990000000,  0.386929670000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.687118230000000,  0.864659010000000,  0.886929670000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.312881770000000,  0.364659010000000,  0.613070330000000 ]    mass: 15.999400  - symbol: Na # 29    coordinates: [  0.790892050000000,  0.525128450000000,  0.797327980000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.209107950000000,  0.025128450000000,  0.702672020000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.209107950000000,  0.474871550000000,  0.202672020000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.790892050000000,  0.974871550000000,  0.297327980000000 ]    mass: 22.989769  - symbol: Al # 33    coordinates: [  0.239784730000000,  0.009338880000000,  0.252996310000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.760215270000000,  0.509338880000000,  0.247003690000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.760215270000000,  0.990661120000000,  0.747003690000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.239784730000000,  0.490661120000000,  0.752996310000000 ]    mass: 26.981539  - symbol: P  # 37    coordinates: [  0.426989330000000,  0.245649030000000,  0.547882280000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.573010670000000,  0.745649030000000,  0.952117720000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.573010670000000,  0.754350970000000,  0.452117720000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.426989330000000,  0.254350970000000,  0.047882280000000 ]    mass: 30.973762  - symbol: P  # 41    coordinates: [  0.829207660000000,  0.292789570000000,  0.545593580000000 ]    mass: 30.973762  - symbol: P  # 42    coordinates: [  0.170792340000000,  0.792789570000000,  0.954406420000000 ]    mass: 30.973762  - symbol: P  # 43    coordinates: [  0.170792340000000,  0.707210430000000,  0.454406420000000 ]    mass: 30.973762  - symbol: P  # 44    coordinates: [  0.829207660000000,  0.207210430000000,  0.045593580000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.138291645833715,     0.000000000000000,     0.055061630844689 ] # a*  - [     0.000000000000000,     0.129844926969805,     0.000000000000000 ] # b*  - [     0.000076932788584,     0.000000000000000,     0.115271557811998 ] # c*unit_cell:  lattice:  - [     7.233016830000000,     0.000000000000000,    -0.004827350000000 ] # a  - [     0.000000000000000,     7.701494570000000,     0.000000000000000 ] # b  - [    -3.454986730000000,     0.000000000000000,     8.677472750000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.812751440000000,  0.305635070000000,  0.378703540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.187248560000000,  0.805635070000000,  0.121296460000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.187248560000000,  0.694364930000000,  0.621296460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.812751440000000,  0.194364930000000,  0.878703540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.307144960000000,  0.209188770000000,  0.378843630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.692855040000000,  0.709188770000000,  0.121156370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.692855040000000,  0.790811230000000,  0.621156370000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.307144960000000,  0.290811230000000,  0.878843630000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.856600190000000,  0.103102670000000,  0.600256250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.143399810000000,  0.603102670000000,  0.899743750000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.143399810000000,  0.896897330000000,  0.399743750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.856600190000000,  0.396897330000000,  0.100256250000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500140280000000,  0.081460530000000,  0.644706240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.499859720000000,  0.581460530000000,  0.855293760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.499859720000000,  0.918539470000000,  0.355293760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500140280000000,  0.418539470000000,  0.144706240000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.622312760000000,  0.144203230000000,  0.059306860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.377687240000000,  0.644203230000000,  0.440693140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.377687240000000,  0.855796770000000,  0.940693140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.622312760000000,  0.355796770000000,  0.559306860000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.976437730000000,  0.083815080000000,  0.156554260000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.023562270000000,  0.583815080000000,  0.343445740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.023562270000000,  0.916184920000000,  0.843445740000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.976437730000000,  0.416184920000000,  0.656554260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.312881770000000,  0.135340990000000,  0.113070330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.687118230000000,  0.635340990000000,  0.386929670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.687118230000000,  0.864659010000000,  0.886929670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.312881770000000,  0.364659010000000,  0.613070330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.790892050000000,  0.525128450000000,  0.797327980000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.209107950000000,  0.025128450000000,  0.702672020000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.209107950000000,  0.474871550000000,  0.202672020000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.790892050000000,  0.974871550000000,  0.297327980000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.239784730000000,  0.009338880000000,  0.252996310000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.760215270000000,  0.509338880000000,  0.247003690000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.760215270000000,  0.990661120000000,  0.747003690000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.239784730000000,  0.490661120000000,  0.752996310000000 ]    mass: 26.981539    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.426989330000000,  0.245649030000000,  0.547882280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.573010670000000,  0.745649030000000,  0.952117720000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.573010670000000,  0.754350970000000,  0.452117720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.426989330000000,  0.254350970000000,  0.047882280000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.829207660000000,  0.292789570000000,  0.545593580000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.170792340000000,  0.792789570000000,  0.954406420000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.170792340000000,  0.707210430000000,  0.454406420000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.829207660000000,  0.207210430000000,  0.045593580000000 ]    mass: 30.973762    reduced_to: 44supercell:  lattice:  - [    14.466033660000001,     0.000000000000000,    -0.009654700000000 ] # a  - [     0.000000000000000,     7.701494570000000,     0.000000000000000 ] # b  - [    -3.454986730000000,     0.000000000000000,     8.677472750000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.406375720000000,  0.305635070000000,  0.378703540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.906375720000000,  0.305635070000000,  0.378703540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.093624280000000,  0.805635070000000,  0.121296460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.593624280000000,  0.805635070000000,  0.121296460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.093624280000000,  0.694364930000000,  0.621296460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.593624280000000,  0.694364930000000,  0.621296460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.406375720000000,  0.194364930000000,  0.878703540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.906375720000000,  0.194364930000000,  0.878703540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.153572480000000,  0.209188770000000,  0.378843630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.653572480000000,  0.209188770000000,  0.378843630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.346427520000000,  0.709188770000000,  0.121156370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.846427520000000,  0.709188770000000,  0.121156370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.346427520000000,  0.790811230000000,  0.621156370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.846427520000000,  0.790811230000000,  0.621156370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.153572480000000,  0.290811230000000,  0.878843630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.653572480000000,  0.290811230000000,  0.878843630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.428300095000000,  0.103102670000000,  0.600256250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.928300095000000,  0.103102670000000,  0.600256250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.071699905000000,  0.603102670000000,  0.899743750000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.571699905000000,  0.603102670000000,  0.899743750000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.071699905000000,  0.896897330000000,  0.399743750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.571699905000000,  0.896897330000000,  0.399743750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.428300095000000,  0.396897330000000,  0.100256250000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.928300095000000,  0.396897330000000,  0.100256250000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.250070140000000,  0.081460530000000,  0.644706240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.750070140000000,  0.081460530000000,  0.644706240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.249929860000000,  0.581460530000000,  0.855293760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.749929860000000,  0.581460530000000,  0.855293760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.249929860000000,  0.918539470000000,  0.355293760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.749929860000000,  0.918539470000000,  0.355293760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.250070140000000,  0.418539470000000,  0.144706240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.750070140000000,  0.418539470000000,  0.144706240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.311156380000000,  0.144203230000000,  0.059306860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.811156380000000,  0.144203230000000,  0.059306860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.188843620000000,  0.644203230000000,  0.440693140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.688843620000000,  0.644203230000000,  0.440693140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.188843620000000,  0.855796770000000,  0.940693140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.688843620000000,  0.855796770000000,  0.940693140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.311156380000000,  0.355796770000000,  0.559306860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.811156380000000,  0.355796770000000,  0.559306860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.488218865000000,  0.083815080000000,  0.156554260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.988218865000000,  0.083815080000000,  0.156554260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.011781135000000,  0.583815080000000,  0.343445740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.511781135000000,  0.583815080000000,  0.343445740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.011781135000000,  0.916184920000000,  0.843445740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.511781135000000,  0.916184920000000,  0.843445740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.488218865000000,  0.416184920000000,  0.656554260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.988218865000000,  0.416184920000000,  0.656554260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.156440885000000,  0.135340990000000,  0.113070330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.656440885000000,  0.135340990000000,  0.113070330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.343559115000000,  0.635340990000000,  0.386929670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.843559115000000,  0.635340990000000,  0.386929670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.343559115000000,  0.864659010000000,  0.886929670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.843559115000000,  0.864659010000000,  0.886929670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.156440885000000,  0.364659010000000,  0.613070330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.656440885000000,  0.364659010000000,  0.613070330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.395446025000000,  0.525128450000000,  0.797327980000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.895446025000000,  0.525128450000000,  0.797327980000000 ]    mass: 22.989769    reduced_to: 57  - 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