# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de140844-2b24-43f8-84b2-69194099c851/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 ZrF4 / P4_2/m (84) / materials id 561384](https://mdr.nims.go.jp/datasets/a65b2458-7a6a-4922-8c8d-dcba2bc3e376)

## 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/m"  number: 84  Hall_symbol: "-P 4c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.902328800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.902328800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.715373590000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.682573190000000,  0.819650310000000,  0.770031480000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.317426810000000,  0.180349690000000,  0.229968520000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.682573190000000,  0.819650310000000,  0.229968520000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.819650310000000,  0.317426810000000,  0.729968520000000 ]    mass: 91.224000  - symbol: Zr # 5    coordinates: [  0.317426810000000,  0.180349690000000,  0.770031480000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.180349690000000,  0.682573190000000,  0.729968520000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.180349690000000,  0.682573190000000,  0.270031480000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.819650310000000,  0.317426810000000,  0.270031480000000 ]    mass: 91.224000  - symbol: F  # 9    coordinates: [  0.792377700000000,  0.171943730000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.211299220000000,  0.940231110000000,  0.806166180000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.703329860000000,  0.563444340000000,  0.213570220000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.788700780000000,  0.059768890000000,  0.193833820000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.563444340000000,  0.296670140000000,  0.286429780000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.940231110000000,  0.788700780000000,  0.693833820000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.702387500000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.436555660000000,  0.703329860000000,  0.713570220000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.461836780000000,  0.164836260000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.703329860000000,  0.563444340000000,  0.786429780000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.797612500000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.296670140000000,  0.436555660000000,  0.786429780000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.436555660000000,  0.703329860000000,  0.286429780000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.202387500000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.538163220000000,  0.835163740000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.059768890000000,  0.211299220000000,  0.693833820000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.563444340000000,  0.296670140000000,  0.713570220000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.788700780000000,  0.059768890000000,  0.806166180000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.194643550000000,  0.681535470000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.835163740000000,  0.461836780000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.171943730000000,  0.207622300000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.164836260000000,  0.538163220000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.681535470000000,  0.805356450000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.296670140000000,  0.436555660000000,  0.213570220000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.805356450000000,  0.318464530000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.940231110000000,  0.788700780000000,  0.306166180000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.828056270000000,  0.792377700000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.297612500000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.059768890000000,  0.211299220000000,  0.306166180000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.318464530000000,  0.194643550000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.211299220000000,  0.940231110000000,  0.193833820000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.207622300000000,  0.828056270000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.126544974944601,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126544974944601,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129611351716800 ] # c*unit_cell:  lattice:  - [     7.902328800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.902328800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.715373590000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.682573190000000,  0.819650310000000,  0.770031480000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.317426810000000,  0.180349690000000,  0.229968520000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.682573190000000,  0.819650310000000,  0.229968520000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.819650310000000,  0.317426810000000,  0.729968520000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.317426810000000,  0.180349690000000,  0.770031480000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.180349690000000,  0.682573190000000,  0.729968520000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.180349690000000,  0.682573190000000,  0.270031480000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.819650310000000,  0.317426810000000,  0.270031480000000 ]    mass: 91.224000    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.792377700000000,  0.171943730000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.211299220000000,  0.940231110000000,  0.806166180000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.703329860000000,  0.563444340000000,  0.213570220000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.788700780000000,  0.059768890000000,  0.193833820000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.563444340000000,  0.296670140000000,  0.286429780000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.940231110000000,  0.788700780000000,  0.693833820000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.702387500000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.436555660000000,  0.703329860000000,  0.713570220000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.461836780000000,  0.164836260000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.703329860000000,  0.563444340000000,  0.786429780000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.797612500000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.296670140000000,  0.436555660000000,  0.786429780000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.436555660000000,  0.703329860000000,  0.286429780000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.202387500000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.538163220000000,  0.835163740000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.059768890000000,  0.211299220000000,  0.693833820000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.563444340000000,  0.296670140000000,  0.713570220000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.788700780000000,  0.059768890000000,  0.806166180000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.194643550000000,  0.681535470000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.835163740000000,  0.461836780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.171943730000000,  0.207622300000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.164836260000000,  0.538163220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.681535470000000,  0.805356450000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.296670140000000,  0.436555660000000,  0.213570220000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.805356450000000,  0.318464530000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.940231110000000,  0.788700780000000,  0.306166180000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.828056270000000,  0.792377700000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.297612500000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.059768890000000,  0.211299220000000,  0.306166180000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.318464530000000,  0.194643550000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.211299220000000,  0.940231110000000,  0.193833820000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.207622300000000,  0.828056270000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [     7.902328800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.902328800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.430747179999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.682573190000000,  0.819650310000000,  0.385015740000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.682573190000000,  0.819650310000000,  0.885015740000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.317426810000000,  0.180349690000000,  0.114984260000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.317426810000000,  0.180349690000000,  0.614984260000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 5    coordinates: [  0.682573190000000,  0.819650310000000,  0.114984260000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.682573190000000,  0.819650310000000,  0.614984260000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 7    coordinates: [  0.819650310000000,  0.317426810000000,  0.364984260000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.819650310000000,  0.317426810000000,  0.864984260000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 9    coordinates: [  0.317426810000000,  0.180349690000000,  0.385015740000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.317426810000000,  0.180349690000000,  0.885015740000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 11    coordinates: [  0.180349690000000,  0.682573190000000,  0.364984260000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.180349690000000,  0.682573190000000,  0.864984260000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 13    coordinates: [  0.180349690000000,  0.682573190000000,  0.135015740000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.180349690000000,  0.682573190000000,  0.635015740000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 15    coordinates: [  0.819650310000000,  0.317426810000000,  0.135015740000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.819650310000000,  0.317426810000000,  0.635015740000000 ]    mass: 91.224000    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.792377700000000,  0.171943730000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.792377700000000,  0.171943730000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.211299220000000,  0.940231110000000,  0.403083090000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.211299220000000,  0.940231110000000,  0.903083090000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.703329860000000,  0.563444340000000,  0.106785110000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.703329860000000,  0.563444340000000,  0.606785110000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.788700780000000,  0.059768890000000,  0.096916910000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.788700780000000,  0.059768890000000,  0.596916910000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.563444340000000,  0.296670140000000,  0.143214890000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.563444340000000,  0.296670140000000,  0.643214890000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.940231110000000,  0.788700780000000,  0.346916910000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.940231110000000,  0.788700780000000,  0.846916910000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.351193750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.851193750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.436555660000000,  0.703329860000000,  0.356785110000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.436555660000000,  0.703329860000000,  0.856785110000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.461836780000000,  0.164836260000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.461836780000000,  0.164836260000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.703329860000000,  0.563444340000000,  0.393214890000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.703329860000000,  0.563444340000000,  0.893214890000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.398806250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.898806250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.296670140000000,  0.436555660000000,  0.393214890000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.296670140000000,  0.436555660000000,  0.893214890000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.436555660000000,  0.703329860000000,  0.143214890000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.436555660000000,  0.703329860000000,  0.643214890000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.101193750000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.601193750000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.538163220000000,  0.835163740000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.538163220000000,  0.835163740000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.059768890000000,  0.211299220000000,  0.346916910000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.059768890000000,  0.211299220000000,  0.846916910000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.563444340000000,  0.296670140000000,  0.356785110000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.563444340000000,  0.296670140000000,  0.856785110000000 ]    mass: 18.998403    reduced_to: 49  - 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