# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bea8095-6724-4884-8bf1-f6835d0841f3/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 Tl3BO3 / P6_3/m (176) / materials id 4584](https://mdr.nims.go.jp/datasets/d13feb87-4129-4e68-b6fb-0458d135539c)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     9.220028160000000,     0.000000080000000,     0.000000000000000 ] # a  - [    -4.610014160000000,     7.984778580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.692533480000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.592951160000000,  0.433049640000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.159901530000000,  0.592951160000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.433049640000000,  0.840098470000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.566950360000000,  0.159901530000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.407048840000000,  0.566950360000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.840098470000000,  0.407048840000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Tl # 9    coordinates: [  0.053006500000000,  0.703194480000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.349812020000000,  0.053006500000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.703194480000000,  0.650187980000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.296805520000000,  0.349812020000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.650187980000000,  0.946993500000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.946993500000000,  0.296805520000000,  0.250000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.108459538044455,     0.062619144809398,     0.000000000000000 ] # a*  - [    -0.000000001086663,     0.125238287445470,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.270816772662004 ] # c*unit_cell:  lattice:  - [     9.220028160000000,     0.000000080000000,     0.000000000000000 ] # a  - [    -4.610014160000000,     7.984778580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.692533480000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.592951160000000,  0.433049640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.159901530000000,  0.592951160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.433049640000000,  0.840098470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.566950360000000,  0.159901530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.407048840000000,  0.566950360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.840098470000000,  0.407048840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.053006500000000,  0.703194480000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.349812020000000,  0.053006500000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.703194480000000,  0.650187980000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.296805520000000,  0.349812020000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.650187980000000,  0.946993500000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.946993500000000,  0.296805520000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 14supercell:  lattice:  - [     9.220028160000000,     0.000000080000000,     0.000000000000000 ] # a  - [    -4.610014160000000,     7.984778580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.077600439999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333333333333 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666666666667 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333333333333 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666666666667 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.592951160000000,  0.433049640000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.592951160000000,  0.433049640000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.592951160000000,  0.433049640000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.159901530000000,  0.592951160000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.159901530000000,  0.592951160000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.159901530000000,  0.592951160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.433049640000000,  0.840098470000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.433049640000000,  0.840098470000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.433049640000000,  0.840098470000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.566950360000000,  0.159901530000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.566950360000000,  0.159901530000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.566950360000000,  0.159901530000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.407048840000000,  0.566950360000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.407048840000000,  0.566950360000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.407048840000000,  0.566950360000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.840098470000000,  0.407048840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.840098470000000,  0.407048840000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.840098470000000,  0.407048840000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 22  - symbol: Tl # 25    coordinates: [  0.053006500000000,  0.703194480000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.053006500000000,  0.703194480000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 27    coordinates: [  0.053006500000000,  0.703194480000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.349812020000000,  0.053006500000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.349812020000000,  0.053006500000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 30    coordinates: [  0.349812020000000,  0.053006500000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 31    coordinates: [  0.703194480000000,  0.650187980000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.703194480000000,  0.650187980000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 33    coordinates: [  0.703194480000000,  0.650187980000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 34    coordinates: [  0.296805520000000,  0.349812020000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.296805520000000,  0.349812020000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 36    coordinates: [  0.296805520000000,  0.349812020000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 37    coordinates: [  0.650187980000000,  0.946993500000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.650187980000000,  0.946993500000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 39    coordinates: [  0.650187980000000,  0.946993500000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 40    coordinates: [  0.946993500000000,  0.296805520000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 40  - symbol: Tl # 41    coordinates: [  0.946993500000000,  0.296805520000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 40  - symbol: Tl # 42    coordinates: [  0.946993500000000,  0.296805520000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000867676,  0.0000000000000000 ]  forces:  - 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