# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfd30da4-5989-4e41-b460-9b7b3127c144/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 Na2ZnP2O7 / P4_2/mnm (136) / materials id 6491](https://mdr.nims.go.jp/datasets/12e831e3-ead0-42cb-8d75-eba58491e77f)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.735277100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.735277100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.280987290000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.580897680000000,  0.808384050000000,  0.354734660000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.419102320000000,  0.191615950000000,  0.354734660000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.808384050000000,  0.580897680000000,  0.645265340000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.308384050000000,  0.919102320000000,  0.854734660000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.691615950000000,  0.080897680000000,  0.854734660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.919102320000000,  0.308384050000000,  0.145265340000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.080897680000000,  0.691615950000000,  0.145265340000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.191615950000000,  0.419102320000000,  0.645265340000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.419102320000000,  0.191615950000000,  0.645265340000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.580897680000000,  0.808384050000000,  0.645265340000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.191615950000000,  0.419102320000000,  0.354734660000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.691615950000000,  0.080897680000000,  0.145265340000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.308384050000000,  0.919102320000000,  0.145265340000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.080897680000000,  0.691615950000000,  0.854734660000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.919102320000000,  0.308384050000000,  0.854734660000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.808384050000000,  0.580897680000000,  0.354734660000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.363685860000000,  0.363685860000000,  0.857060950000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.636314140000000,  0.636314140000000,  0.857060950000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.363685860000000,  0.363685860000000,  0.142939050000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.863685860000000,  0.136314140000000,  0.357060950000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.347481380000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.847481380000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.152518620000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.652518620000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.636314140000000,  0.636314140000000,  0.142939050000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.863685860000000,  0.136314140000000,  0.642939050000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.136314140000000,  0.863685860000000,  0.642939050000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.136314140000000,  0.863685860000000,  0.357060950000000 ]    mass: 15.999400  - symbol: Na # 29    coordinates: [  0.306094770000000,  0.693905230000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.144521730000000,  0.144521730000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.644521730000000,  0.355478270000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.693905230000000,  0.306094770000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 33    coordinates: [  0.355478270000000,  0.644521730000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.193905230000000,  0.193905230000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.806094770000000,  0.806094770000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.855478270000000,  0.855478270000000,  0.500000000000000 ]    mass: 22.989769  - symbol: P  # 37    coordinates: [  0.861188290000000,  0.138811710000000,  0.789671330000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.138811710000000,  0.861188290000000,  0.789671330000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.361188290000000,  0.361188290000000,  0.710328670000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.861188290000000,  0.138811710000000,  0.210328670000000 ]    mass: 30.973762  - symbol: P  # 41    coordinates: [  0.361188290000000,  0.361188290000000,  0.289671330000000 ]    mass: 30.973762  - symbol: P  # 42    coordinates: [  0.638811710000000,  0.638811710000000,  0.710328670000000 ]    mass: 30.973762  - symbol: P  # 43    coordinates: [  0.638811710000000,  0.638811710000000,  0.289671330000000 ]    mass: 30.973762  - symbol: P  # 44    coordinates: [  0.138811710000000,  0.861188290000000,  0.210328670000000 ]    mass: 30.973762  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.129277850951196,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.129277850951196,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097266923087500 ] # c*unit_cell:  lattice:  - [     7.735277100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.735277100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.280987290000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.580897680000000,  0.808384050000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.419102320000000,  0.191615950000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.808384050000000,  0.580897680000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.308384050000000,  0.919102320000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.691615950000000,  0.080897680000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.919102320000000,  0.308384050000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.080897680000000,  0.691615950000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.191615950000000,  0.419102320000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.419102320000000,  0.191615950000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.580897680000000,  0.808384050000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.191615950000000,  0.419102320000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.691615950000000,  0.080897680000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.308384050000000,  0.919102320000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.080897680000000,  0.691615950000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.919102320000000,  0.308384050000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.808384050000000,  0.580897680000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.363685860000000,  0.363685860000000,  0.857060950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.636314140000000,  0.636314140000000,  0.857060950000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.363685860000000,  0.363685860000000,  0.142939050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.863685860000000,  0.136314140000000,  0.357060950000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.347481380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.847481380000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.152518620000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.652518620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.636314140000000,  0.636314140000000,  0.142939050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.863685860000000,  0.136314140000000,  0.642939050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.136314140000000,  0.863685860000000,  0.642939050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.136314140000000,  0.863685860000000,  0.357060950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.306094770000000,  0.693905230000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.144521730000000,  0.144521730000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.644521730000000,  0.355478270000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.693905230000000,  0.306094770000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.355478270000000,  0.644521730000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.193905230000000,  0.193905230000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.806094770000000,  0.806094770000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.855478270000000,  0.855478270000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.861188290000000,  0.138811710000000,  0.789671330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.138811710000000,  0.861188290000000,  0.789671330000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.361188290000000,  0.361188290000000,  0.710328670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.861188290000000,  0.138811710000000,  0.210328670000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.361188290000000,  0.361188290000000,  0.289671330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.638811710000000,  0.638811710000000,  0.710328670000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.638811710000000,  0.638811710000000,  0.289671330000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.138811710000000,  0.861188290000000,  0.210328670000000 ]    mass: 30.973762    reduced_to: 44  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 46  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 47  - symbol: Zn # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 48supercell:  lattice:  - [     7.735277100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.735277100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.280987290000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.580897680000000,  0.808384050000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.419102320000000,  0.191615950000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.808384050000000,  0.580897680000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.308384050000000,  0.919102320000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.691615950000000,  0.080897680000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.919102320000000,  0.308384050000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.080897680000000,  0.691615950000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.191615950000000,  0.419102320000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.419102320000000,  0.191615950000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.580897680000000,  0.808384050000000,  0.645265340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.191615950000000,  0.419102320000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.691615950000000,  0.080897680000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.308384050000000,  0.919102320000000,  0.145265340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.080897680000000,  0.691615950000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.919102320000000,  0.308384050000000,  0.854734660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.808384050000000,  0.580897680000000,  0.354734660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.363685860000000,  0.363685860000000,  0.857060950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.636314140000000,  0.636314140000000,  0.857060950000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.363685860000000,  0.363685860000000,  0.142939050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.863685860000000,  0.136314140000000,  0.357060950000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.347481380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.847481380000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.152518620000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.652518620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.636314140000000,  0.636314140000000,  0.142939050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.863685860000000,  0.136314140000000,  0.642939050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.136314140000000,  0.863685860000000,  0.642939050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.136314140000000,  0.863685860000000,  0.357060950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.306094770000000,  0.693905230000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.144521730000000,  0.144521730000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.644521730000000,  0.355478270000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.693905230000000,  0.306094770000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.355478270000000,  0.644521730000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.193905230000000,  0.193905230000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.806094770000000,  0.806094770000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.855478270000000,  0.855478270000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.861188290000000,  0.138811710000000,  0.789671330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.138811710000000,  0.861188290000000,  0.789671330000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.361188290000000,  0.361188290000000,  0.710328670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.861188290000000,  0.138811710000000,  0.210328670000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.361188290000000,  0.361188290000000,  0.289671330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.638811710000000,  0.638811710000000,  0.710328670000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.638811710000000,  0.638811710000000,  0.289671330000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.138811710000000,  0.861188290000000,  0.210328670000000 ]    mass: 30.973762    reduced_to: 44  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 46  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 47  - symbol: Zn # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 48displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0922340000000000,  0.1153074300000000,  0.0232456700000000 ]  - [   0.0019947900000000, -0.0029927300000000,  0.0011174200000000 ]  - [  -0.0008155800000000,  0.0002989300000000,  0.0010110600000000 ]  - 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