# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/575b5472-528b-484f-b2b0-7b01160c8712/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 Lu3O2F5 / Pnma (62) / materials id 17673](https://mdr.nims.go.jp/datasets/4c013e1d-22a8-4f36-b1bd-90d341d3f551)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.449097270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.644511840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.181572130000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.460349730000000,  0.668671090000000,  0.701586320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.039650270000000,  0.168671090000000,  0.201586320000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.460349730000000,  0.831328910000000,  0.701586320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.539650270000000,  0.331328910000000,  0.298413680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.960349730000000,  0.668671090000000,  0.798413680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.960349730000000,  0.831328910000000,  0.798413680000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.539650270000000,  0.168671090000000,  0.298413680000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.039650270000000,  0.331328910000000,  0.201586320000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.665272940000000,  0.374506000000000,  0.825185410000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.834727060000000,  0.625494000000000,  0.325185410000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.165272940000000,  0.125494000000000,  0.674814590000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.334727060000000,  0.874506000000000,  0.174814590000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.665272940000000,  0.125494000000000,  0.825185410000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.609081590000000,  0.750000000000000,  0.141999980000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.834727060000000,  0.874506000000000,  0.325185410000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.165272940000000,  0.374506000000000,  0.674814590000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.334727060000000,  0.625494000000000,  0.174814590000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.390918410000000,  0.250000000000000,  0.858000020000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.109081590000000,  0.750000000000000,  0.358000020000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.890918410000000,  0.250000000000000,  0.641999980000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.119357790000000,  0.485668750000000,  0.286178350000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.380642210000000,  0.514331250000000,  0.786178350000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.619357790000000,  0.014331250000000,  0.213821650000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.880642210000000,  0.985668750000000,  0.713821650000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.880642210000000,  0.514331250000000,  0.713821650000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.619357790000000,  0.485668750000000,  0.213821650000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.380642210000000,  0.985668750000000,  0.786178350000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.119357790000000,  0.014331250000000,  0.286178350000000 ]    mass: 18.998403  - symbol: Lu # 29    coordinates: [  0.171003510000000,  0.902685240000000,  0.538812340000000 ]    mass: 174.966800  - symbol: Lu # 30    coordinates: [  0.328996490000000,  0.097314760000000,  0.038812340000000 ]    mass: 174.966800  - symbol: Lu # 31    coordinates: [  0.671003510000000,  0.597314760000000,  0.961187660000000 ]    mass: 174.966800  - symbol: Lu # 32    coordinates: [  0.828996490000000,  0.402685240000000,  0.461187660000000 ]    mass: 174.966800  - symbol: Lu # 33    coordinates: [  0.828996490000000,  0.097314760000000,  0.461187660000000 ]    mass: 174.966800  - symbol: Lu # 34    coordinates: [  0.671003510000000,  0.902685240000000,  0.961187660000000 ]    mass: 174.966800  - symbol: Lu # 35    coordinates: [  0.328996490000000,  0.402685240000000,  0.038812340000000 ]    mass: 174.966800  - symbol: Lu # 36    coordinates: [  0.171003510000000,  0.597314760000000,  0.538812340000000 ]    mass: 174.966800  - symbol: Lu # 37    coordinates: [  0.237534660000000,  0.750000000000000,  0.956807080000000 ]    mass: 174.966800  - symbol: Lu # 38    coordinates: [  0.262465340000000,  0.250000000000000,  0.456807080000000 ]    mass: 174.966800  - symbol: Lu # 39    coordinates: [  0.737534660000000,  0.750000000000000,  0.543192920000000 ]    mass: 174.966800  - symbol: Lu # 40    coordinates: [  0.762465340000000,  0.250000000000000,  0.043192920000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.183516635958308,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.060079863537770,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.192991620093495 ] # c*unit_cell:  lattice:  - [     5.449097270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.644511840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.181572130000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.460349730000000,  0.668671090000000,  0.701586320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.039650270000000,  0.168671090000000,  0.201586320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.460349730000000,  0.831328910000000,  0.701586320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.539650270000000,  0.331328910000000,  0.298413680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.960349730000000,  0.668671090000000,  0.798413680000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.960349730000000,  0.831328910000000,  0.798413680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.539650270000000,  0.168671090000000,  0.298413680000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.039650270000000,  0.331328910000000,  0.201586320000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.665272940000000,  0.374506000000000,  0.825185410000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.834727060000000,  0.625494000000000,  0.325185410000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.165272940000000,  0.125494000000000,  0.674814590000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.334727060000000,  0.874506000000000,  0.174814590000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.665272940000000,  0.125494000000000,  0.825185410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.609081590000000,  0.750000000000000,  0.141999980000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.834727060000000,  0.874506000000000,  0.325185410000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.165272940000000,  0.374506000000000,  0.674814590000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.334727060000000,  0.625494000000000,  0.174814590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.390918410000000,  0.250000000000000,  0.858000020000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.109081590000000,  0.750000000000000,  0.358000020000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.890918410000000,  0.250000000000000,  0.641999980000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.119357790000000,  0.485668750000000,  0.286178350000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.380642210000000,  0.514331250000000,  0.786178350000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.619357790000000,  0.014331250000000,  0.213821650000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.880642210000000,  0.985668750000000,  0.713821650000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.880642210000000,  0.514331250000000,  0.713821650000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.619357790000000,  0.485668750000000,  0.213821650000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.380642210000000,  0.985668750000000,  0.786178350000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.119357790000000,  0.014331250000000,  0.286178350000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Lu # 29    coordinates: [  0.171003510000000,  0.902685240000000,  0.538812340000000 ]    mass: 174.966800    reduced_to: 29  - symbol: Lu # 30    coordinates: [  0.328996490000000,  0.097314760000000,  0.038812340000000 ]    mass: 174.966800    reduced_to: 30  - symbol: Lu # 31    coordinates: [  0.671003510000000,  0.597314760000000,  0.961187660000000 ]    mass: 174.966800    reduced_to: 31  - symbol: Lu # 32    coordinates: [  0.828996490000000,  0.402685240000000,  0.461187660000000 ]    mass: 174.966800    reduced_to: 32  - symbol: Lu # 33    coordinates: [  0.828996490000000,  0.097314760000000,  0.461187660000000 ]    mass: 174.966800    reduced_to: 33  - symbol: Lu # 34    coordinates: [  0.671003510000000,  0.902685240000000,  0.961187660000000 ]    mass: 174.966800    reduced_to: 34  - symbol: Lu # 35    coordinates: [  0.328996490000000,  0.402685240000000,  0.038812340000000 ]    mass: 174.966800    reduced_to: 35  - symbol: Lu # 36    coordinates: [  0.171003510000000,  0.597314760000000,  0.538812340000000 ]    mass: 174.966800    reduced_to: 36  - symbol: Lu # 37    coordinates: [  0.237534660000000,  0.750000000000000,  0.956807080000000 ]    mass: 174.966800    reduced_to: 37  - symbol: Lu # 38    coordinates: [  0.262465340000000,  0.250000000000000,  0.456807080000000 ]    mass: 174.966800    reduced_to: 38  - symbol: Lu # 39    coordinates: [  0.737534660000000,  0.750000000000000,  0.543192920000000 ]    mass: 174.966800    reduced_to: 39  - symbol: Lu # 40    coordinates: [  0.762465340000000,  0.250000000000000,  0.043192920000000 ]    mass: 174.966800    reduced_to: 40supercell:  lattice:  - [     5.449097270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.644511840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.363144260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.460349730000000,  0.668671090000000,  0.350793160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.460349730000000,  0.668671090000000,  0.850793160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.039650270000000,  0.168671090000000,  0.100793160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.039650270000000,  0.168671090000000,  0.600793160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.460349730000000,  0.831328910000000,  0.350793160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.460349730000000,  0.831328910000000,  0.850793160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.539650270000000,  0.331328910000000,  0.149206840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.539650270000000,  0.331328910000000,  0.649206840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.960349730000000,  0.668671090000000,  0.399206840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.960349730000000,  0.668671090000000,  0.899206840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.960349730000000,  0.831328910000000,  0.399206840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.960349730000000,  0.831328910000000,  0.899206840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.539650270000000,  0.168671090000000,  0.149206840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.539650270000000,  0.168671090000000,  0.649206840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.039650270000000,  0.331328910000000,  0.100793160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.039650270000000,  0.331328910000000,  0.600793160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.665272940000000,  0.374506000000000,  0.412592705000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.665272940000000,  0.374506000000000,  0.912592705000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.834727060000000,  0.625494000000000,  0.162592705000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.834727060000000,  0.625494000000000,  0.662592705000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.165272940000000,  0.125494000000000,  0.337407295000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.165272940000000,  0.125494000000000,  0.837407295000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.334727060000000,  0.874506000000000,  0.087407295000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.334727060000000,  0.874506000000000,  0.587407295000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.665272940000000,  0.125494000000000,  0.412592705000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.665272940000000,  0.125494000000000,  0.912592705000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.609081590000000,  0.750000000000000,  0.070999990000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.609081590000000,  0.750000000000000,  0.570999990000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.834727060000000,  0.874506000000000,  0.162592705000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.834727060000000,  0.874506000000000,  0.662592705000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.165272940000000,  0.374506000000000,  0.337407295000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.165272940000000,  0.374506000000000,  0.837407295000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.334727060000000,  0.625494000000000,  0.087407295000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.334727060000000,  0.625494000000000,  0.587407295000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.390918410000000,  0.250000000000000,  0.429000010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.390918410000000,  0.250000000000000,  0.929000010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.109081590000000,  0.750000000000000,  0.179000010000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.109081590000000,  0.750000000000000,  0.679000010000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.890918410000000,  0.250000000000000,  0.320999990000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.890918410000000,  0.250000000000000,  0.820999990000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.119357790000000,  0.485668750000000,  0.143089175000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.119357790000000,  0.485668750000000,  0.643089175000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.380642210000000,  0.514331250000000,  0.393089175000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.380642210000000,  0.514331250000000,  0.893089175000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.619357790000000,  0.014331250000000,  0.106910825000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.619357790000000,  0.014331250000000,  0.606910825000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.880642210000000,  0.985668750000000,  0.356910825000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.880642210000000,  0.985668750000000,  0.856910825000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.880642210000000,  0.514331250000000,  0.356910825000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.880642210000000,  0.514331250000000,  0.856910825000000 ]    mass: 18.998403    reduced_to: 49  - 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