# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f75aa9d-5572-4c9f-a593-d935e7bc0653/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 K3Lu(PO4)2 / P-3 (147) / materials id 18150](https://mdr.nims.go.jp/datasets/07e75cc7-845d-4da0-aae1-0913efcf0a13)

## 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-3"  number: 147  Hall_symbol: "-P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.610414740000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.805207360000000,     8.322863310000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.705066230000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.520886520000000,  0.858543910000000,  0.885490450000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.337657410000000,  0.479113480000000,  0.885490450000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.141456090000000,  0.662342590000000,  0.885490450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.479113480000000,  0.141456090000000,  0.114509550000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.662342590000000,  0.520886520000000,  0.114509550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.858543910000000,  0.337657410000000,  0.114509550000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.665083900000000,  0.151053590000000,  0.792560420000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.485969700000000,  0.334916100000000,  0.792560420000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.848946410000000,  0.514030300000000,  0.792560420000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.334916100000000,  0.848946410000000,  0.207439580000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.514030300000000,  0.665083900000000,  0.207439580000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.151053590000000,  0.485969700000000,  0.207439580000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.822234450000000,  0.007363400000000,  0.834801790000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.185128950000000,  0.177765550000000,  0.834801790000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.992636600000000,  0.814871050000000,  0.834801790000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.177765550000000,  0.992636600000000,  0.165198210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.814871050000000,  0.822234450000000,  0.165198210000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.007363400000000,  0.185128950000000,  0.165198210000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.929666910000000,  0.298934680000000,  0.417528370000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.701065320000000,  0.630732230000000,  0.417528370000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.369267770000000,  0.070333090000000,  0.417528370000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.070333090000000,  0.701065320000000,  0.582471630000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.298934680000000,  0.369267770000000,  0.582471630000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.630732230000000,  0.929666910000000,  0.582471630000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.659377400000000,  0.987097110000000,  0.769978250000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.327719700000000,  0.340622600000000,  0.769978250000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.012902890000000,  0.672280300000000,  0.769978250000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.340622600000000,  0.012902890000000,  0.230021750000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.672280300000000,  0.659377400000000,  0.230021750000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.987097110000000,  0.327719700000000,  0.230021750000000 ]    mass: 30.973762  - symbol: K  # 31    coordinates: [  0.667119470000000,  0.001634280000000,  0.248774580000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.334514800000000,  0.332880530000000,  0.248774580000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.998365720000000,  0.665485200000000,  0.248774580000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.332880530000000,  0.998365720000000,  0.751225420000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.665485200000000,  0.667119470000000,  0.751225420000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.001634280000000,  0.334514800000000,  0.751225420000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.506495560000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.493504440000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Lu # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.033965280000000 ]    mass: 174.966800  - symbol: Lu # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.966034720000000 ]    mass: 174.966800  - symbol: Lu # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.104053782032799,     0.060075478911096,     0.000000000000000 ] # a*  - [     0.000000000125022,     0.120150958072235,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129784737749100 ] # c*unit_cell:  lattice:  - [     9.610414740000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.805207360000000,     8.322863310000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.705066230000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.520886520000000,  0.858543910000000,  0.885490450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.337657410000000,  0.479113480000000,  0.885490450000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.141456090000000,  0.662342590000000,  0.885490450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.479113480000000,  0.141456090000000,  0.114509550000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.662342590000000,  0.520886520000000,  0.114509550000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.858543910000000,  0.337657410000000,  0.114509550000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.665083900000000,  0.151053590000000,  0.792560420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.485969700000000,  0.334916100000000,  0.792560420000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.848946410000000,  0.514030300000000,  0.792560420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.334916100000000,  0.848946410000000,  0.207439580000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.514030300000000,  0.665083900000000,  0.207439580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.151053590000000,  0.485969700000000,  0.207439580000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.822234450000000,  0.007363400000000,  0.834801790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.185128950000000,  0.177765550000000,  0.834801790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.992636600000000,  0.814871050000000,  0.834801790000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.177765550000000,  0.992636600000000,  0.165198210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.814871050000000,  0.822234450000000,  0.165198210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.007363400000000,  0.185128950000000,  0.165198210000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.929666910000000,  0.298934680000000,  0.417528370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.701065320000000,  0.630732230000000,  0.417528370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.369267770000000,  0.070333090000000,  0.417528370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.070333090000000,  0.701065320000000,  0.582471630000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.298934680000000,  0.369267770000000,  0.582471630000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.630732230000000,  0.929666910000000,  0.582471630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.659377400000000,  0.987097110000000,  0.769978250000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.327719700000000,  0.340622600000000,  0.769978250000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.012902890000000,  0.672280300000000,  0.769978250000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.340622600000000,  0.012902890000000,  0.230021750000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.672280300000000,  0.659377400000000,  0.230021750000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.987097110000000,  0.327719700000000,  0.230021750000000 ]    mass: 30.973762    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.667119470000000,  0.001634280000000,  0.248774580000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.334514800000000,  0.332880530000000,  0.248774580000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.998365720000000,  0.665485200000000,  0.248774580000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.332880530000000,  0.998365720000000,  0.751225420000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.665485200000000,  0.667119470000000,  0.751225420000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.001634280000000,  0.334514800000000,  0.751225420000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.506495560000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.493504440000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 39  - symbol: Lu # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.033965280000000 ]    mass: 174.966800    reduced_to: 40  - symbol: Lu # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.966034720000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 42supercell:  lattice:  - [     9.610414740000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -4.805207360000000,     8.322863310000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.410132460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.520886520000000,  0.858543910000000,  0.442745225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.520886520000000,  0.858543910000000,  0.942745225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.337657410000000,  0.479113480000000,  0.442745225000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.337657410000000,  0.479113480000000,  0.942745225000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.141456090000000,  0.662342590000000,  0.442745225000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.141456090000000,  0.662342590000000,  0.942745225000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.479113480000000,  0.141456090000000,  0.057254775000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.479113480000000,  0.141456090000000,  0.557254775000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.662342590000000,  0.520886520000000,  0.057254775000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.662342590000000,  0.520886520000000,  0.557254775000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.858543910000000,  0.337657410000000,  0.057254775000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.858543910000000,  0.337657410000000,  0.557254775000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.665083900000000,  0.151053590000000,  0.396280210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.665083900000000,  0.151053590000000,  0.896280210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.485969700000000,  0.334916100000000,  0.396280210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.485969700000000,  0.334916100000000,  0.896280210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.848946410000000,  0.514030300000000,  0.396280210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.848946410000000,  0.514030300000000,  0.896280210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.334916100000000,  0.848946410000000,  0.103719790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.334916100000000,  0.848946410000000,  0.603719790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.514030300000000,  0.665083900000000,  0.103719790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.514030300000000,  0.665083900000000,  0.603719790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.151053590000000,  0.485969700000000,  0.103719790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.151053590000000,  0.485969700000000,  0.603719790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.822234450000000,  0.007363400000000,  0.417400895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.822234450000000,  0.007363400000000,  0.917400895000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.185128950000000,  0.177765550000000,  0.417400895000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.185128950000000,  0.177765550000000,  0.917400895000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.992636600000000,  0.814871050000000,  0.417400895000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.992636600000000,  0.814871050000000,  0.917400895000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.177765550000000,  0.992636600000000,  0.082599105000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.177765550000000,  0.992636600000000,  0.582599105000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.814871050000000,  0.822234450000000,  0.082599105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.814871050000000,  0.822234450000000,  0.582599105000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.007363400000000,  0.185128950000000,  0.082599105000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.007363400000000,  0.185128950000000,  0.582599105000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.929666910000000,  0.298934680000000,  0.208764185000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.929666910000000,  0.298934680000000,  0.708764185000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.701065320000000,  0.630732230000000,  0.208764185000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.701065320000000,  0.630732230000000,  0.708764185000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.369267770000000,  0.070333090000000,  0.208764185000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.369267770000000,  0.070333090000000,  0.708764185000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.070333090000000,  0.701065320000000,  0.291235815000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.070333090000000,  0.701065320000000,  0.791235815000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.298934680000000,  0.369267770000000,  0.291235815000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.298934680000000,  0.369267770000000,  0.791235815000000 ]    mass: 15.999400    reduced_to: 45  - 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