# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f087eacd-3687-45b1-95a1-7cfcc77dc7d3/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 Ge19(PI)4 / P-43n (218) / materials id 23420](https://mdr.nims.go.jp/datasets/c8cf1317-0d92-4fbf-af58-2006a66127b0)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.501286309999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.501286309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.501286309999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.815995700000000,  0.815995700000000,  0.815995700000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.684004300000000,  0.315995700000000,  0.684004300000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.684004300000000,  0.684004300000000,  0.315995700000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.315995700000000,  0.684004300000000,  0.684004300000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.184004300000000,  0.184004300000000,  0.815995700000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.815995700000000,  0.184004300000000,  0.184004300000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.184004300000000,  0.815995700000000,  0.184004300000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.315995700000000,  0.315995700000000,  0.315995700000000 ]    mass: 30.973762  - symbol: Ge # 9    coordinates: [  0.998621580000000,  0.118597750000000,  0.306746630000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.501378420000000,  0.806746630000000,  0.381402250000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.501378420000000,  0.193253370000000,  0.618597750000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.193253370000000,  0.381402250000000,  0.498621580000000 ]    mass: 72.640000  - symbol: Ge # 13    coordinates: [  0.806746630000000,  0.381402250000000,  0.501378420000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.618597750000000,  0.501378420000000,  0.193253370000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.381402250000000,  0.498621580000000,  0.193253370000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.306746630000000,  0.998621580000000,  0.118597750000000 ]    mass: 72.640000  - symbol: Ge # 17    coordinates: [  0.118597750000000,  0.306746630000000,  0.998621580000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.881402250000000,  0.693253370000000,  0.998621580000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.306746630000000,  0.001378420000000,  0.881402250000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.881402250000000,  0.306746630000000,  0.001378420000000 ]    mass: 72.640000  - symbol: Ge # 21    coordinates: [  0.693253370000000,  0.001378420000000,  0.118597750000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.693253370000000,  0.998621580000000,  0.881402250000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.118597750000000,  0.693253370000000,  0.001378420000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.998621580000000,  0.881402250000000,  0.693253370000000 ]    mass: 72.640000  - symbol: Ge # 25    coordinates: [  0.001378420000000,  0.118597750000000,  0.693253370000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.001378420000000,  0.881402250000000,  0.306746630000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.381402250000000,  0.501378420000000,  0.806746630000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.618597750000000,  0.498621580000000,  0.806746630000000 ]    mass: 72.640000  - symbol: Ge # 29    coordinates: [  0.193253370000000,  0.618597750000000,  0.501378420000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.806746630000000,  0.618597750000000,  0.498621580000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.498621580000000,  0.193253370000000,  0.381402250000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.498621580000000,  0.806746630000000,  0.618597750000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.185648580000000,  0.185648580000000,  0.185648580000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.314351420000000,  0.685648580000000,  0.314351420000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.314351420000000,  0.314351420000000,  0.685648580000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.685648580000000,  0.314351420000000,  0.314351420000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.814351420000000,  0.814351420000000,  0.185648580000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.185648580000000,  0.814351420000000,  0.814351420000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.814351420000000,  0.185648580000000,  0.814351420000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.685648580000000,  0.685648580000000,  0.685648580000000 ]    mass: 72.640000  - symbol: Ge # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 45    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 46    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 51    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.095226429456336,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.095226429456336,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095226429456336 ] # c*unit_cell:  lattice:  - [    10.501286309999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.501286309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.501286309999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.815995700000000,  0.815995700000000,  0.815995700000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.684004300000000,  0.315995700000000,  0.684004300000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.684004300000000,  0.684004300000000,  0.315995700000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.315995700000000,  0.684004300000000,  0.684004300000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.184004300000000,  0.184004300000000,  0.815995700000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.815995700000000,  0.184004300000000,  0.184004300000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.184004300000000,  0.815995700000000,  0.184004300000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.315995700000000,  0.315995700000000,  0.315995700000000 ]    mass: 30.973762    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.998621580000000,  0.118597750000000,  0.306746630000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.501378420000000,  0.806746630000000,  0.381402250000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.501378420000000,  0.193253370000000,  0.618597750000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.193253370000000,  0.381402250000000,  0.498621580000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.806746630000000,  0.381402250000000,  0.501378420000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.618597750000000,  0.501378420000000,  0.193253370000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.381402250000000,  0.498621580000000,  0.193253370000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.306746630000000,  0.998621580000000,  0.118597750000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.118597750000000,  0.306746630000000,  0.998621580000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.881402250000000,  0.693253370000000,  0.998621580000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.306746630000000,  0.001378420000000,  0.881402250000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.881402250000000,  0.306746630000000,  0.001378420000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.693253370000000,  0.001378420000000,  0.118597750000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.693253370000000,  0.998621580000000,  0.881402250000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.118597750000000,  0.693253370000000,  0.001378420000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.998621580000000,  0.881402250000000,  0.693253370000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.001378420000000,  0.118597750000000,  0.693253370000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.001378420000000,  0.881402250000000,  0.306746630000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.381402250000000,  0.501378420000000,  0.806746630000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.618597750000000,  0.498621580000000,  0.806746630000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.193253370000000,  0.618597750000000,  0.501378420000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.806746630000000,  0.618597750000000,  0.498621580000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.498621580000000,  0.193253370000000,  0.381402250000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.498621580000000,  0.806746630000000,  0.618597750000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.185648580000000,  0.185648580000000,  0.185648580000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.314351420000000,  0.685648580000000,  0.314351420000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.314351420000000,  0.314351420000000,  0.685648580000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.685648580000000,  0.314351420000000,  0.314351420000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.814351420000000,  0.814351420000000,  0.185648580000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.185648580000000,  0.814351420000000,  0.814351420000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.814351420000000,  0.185648580000000,  0.814351420000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.685648580000000,  0.685648580000000,  0.685648580000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Ge # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 42  - symbol: Ge # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 43  - symbol: Ge # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 44  - symbol: Ge # 45    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 46    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 54supercell:  lattice:  - [    10.501286309999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.501286309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.501286309999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.815995700000000,  0.815995700000000,  0.815995700000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.684004300000000,  0.315995700000000,  0.684004300000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.684004300000000,  0.684004300000000,  0.315995700000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.315995700000000,  0.684004300000000,  0.684004300000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.184004300000000,  0.184004300000000,  0.815995700000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.815995700000000,  0.184004300000000,  0.184004300000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.184004300000000,  0.815995700000000,  0.184004300000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.315995700000000,  0.315995700000000,  0.315995700000000 ]    mass: 30.973762    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.998621580000000,  0.118597750000000,  0.306746630000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.501378420000000,  0.806746630000000,  0.381402250000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.501378420000000,  0.193253370000000,  0.618597750000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.193253370000000,  0.381402250000000,  0.498621580000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.806746630000000,  0.381402250000000,  0.501378420000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.618597750000000,  0.501378420000000,  0.193253370000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.381402250000000,  0.498621580000000,  0.193253370000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.306746630000000,  0.998621580000000,  0.118597750000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.118597750000000,  0.306746630000000,  0.998621580000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.881402250000000,  0.693253370000000,  0.998621580000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.306746630000000,  0.001378420000000,  0.881402250000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.881402250000000,  0.306746630000000,  0.001378420000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.693253370000000,  0.001378420000000,  0.118597750000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.693253370000000,  0.998621580000000,  0.881402250000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.118597750000000,  0.693253370000000,  0.001378420000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.998621580000000,  0.881402250000000,  0.693253370000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.001378420000000,  0.118597750000000,  0.693253370000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.001378420000000,  0.881402250000000,  0.306746630000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.381402250000000,  0.501378420000000,  0.806746630000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.618597750000000,  0.498621580000000,  0.806746630000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.193253370000000,  0.618597750000000,  0.501378420000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.806746630000000,  0.618597750000000,  0.498621580000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.498621580000000,  0.193253370000000,  0.381402250000000 ]    mass: 72.640000    reduced_to: 31  - 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