# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/453bd3b4-45ed-4bce-b73e-44c204fc8ac3/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 BaPb2C2(O3F)2 / R-3m (166) / materials id 560874](https://mdr.nims.go.jp/datasets/8144f80d-e2f3-4a8f-926c-cf84ad8193e6)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.579059460000003,     1.489020676666665,     7.765610776666659 ] # a  - [    -2.579059459999997,     1.489020676666665,     7.765610776666659 ] # b  - [     0.000000000000003,    -2.978041353333335,     7.765610776666659 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Pb # 2    coordinates: [  0.784840350000000,  0.784840340000000,  0.784840350000000 ]    mass: 207.200000  - symbol: Pb # 3    coordinates: [  0.215159660000000,  0.215159660000001,  0.215159660000000 ]    mass: 207.200000  - symbol: C  # 4    coordinates: [  0.569844990000000,  0.569845000000001,  0.569844990000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.430155000000000,  0.430155010000000,  0.430155000000000 ]    mass: 12.010700  - symbol: O  # 6    coordinates: [  0.713789010000000,  0.279071200000001,  0.713789010000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.286210990000000,  0.720928790000000,  0.286210990000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.713789010000000,  0.713789020000001,  0.279071190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.286210990000000,  0.286210970000000,  0.720928810000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.720928810000000,  0.286210970000000,  0.286210990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.279071190000000,  0.713789020000001,  0.713789010000000 ]    mass: 15.999400  - symbol: F  # 12    coordinates: [  0.689405430000000,  0.689405420000000,  0.689405430000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.310594570000000,  0.310594570000001,  0.310594570000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.193869124676947,     0.111930391080779,     0.042924290557402 ] # a*  - [    -0.193869124676947,     0.111930391080779,     0.042924290557402 ] # b*  - [     0.000000000000000,    -0.223860782161559,     0.042924290557402 ] # c*unit_cell:  lattice:  - [     5.158118920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.579059460000000,     4.467062030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.296832330000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Pb # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.118173680000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.215159660000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.451507010000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.548492990000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.784840340000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.881826320000000 ]    mass: 207.200000    reduced_to: 5  - symbol: C  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.236511660000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.096821670000000 ]    mass: 12.010700    reduced_to: 11  - symbol: C  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.569845000000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.430155000000000 ]    mass: 12.010700    reduced_to: 11  - symbol: C  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.903178330000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.763488340000000 ]    mass: 12.010700    reduced_to: 11  - symbol: O  # 16    coordinates: [  0.478239270000000,  0.521760730000000,  0.235549740000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.188427400000000,  0.811572600000000,  0.097783590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.478239270000000,  0.956478550000000,  0.235549740000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.188427400000000,  0.376854780000000,  0.097783590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.623145220000000,  0.811572600000000,  0.097783590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.043521450000000,  0.521760730000000,  0.235549740000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.144905940000000,  0.855094060000000,  0.568883070000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.855094060000000,  0.144905940000000,  0.431116930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.144905940000000,  0.289811890000000,  0.568883070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.855094060000000,  0.710188110000000,  0.431116930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.289811890000000,  0.144905940000000,  0.431116930000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 27    coordinates: [  0.710188110000000,  0.855094060000000,  0.568883070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.811572600000000,  0.188427400000000,  0.902216410000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.521760730000000,  0.478239270000000,  0.764450260000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.811572600000000,  0.623145220000000,  0.902216410000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.521760730000000,  0.043521450000000,  0.764450260000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.956478550000000,  0.478239270000000,  0.764450260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.376854780000000,  0.188427400000000,  0.902216410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.022738760000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.310594570000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.356072100000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.643927900000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.689405430000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.977261240000000 ]    mass: 18.998403    reduced_to: 35supercell:  lattice:  - [     5.158118920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.579059460000000,     4.467062030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.296832330000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Pb # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.118173680000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.215159660000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.451507010000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.548492990000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.784840340000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.881826320000000 ]    mass: 207.200000    reduced_to: 5  - symbol: C  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.236511660000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.096821670000000 ]    mass: 12.010700    reduced_to: 11  - symbol: C  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.569845000000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.430155000000000 ]    mass: 12.010700    reduced_to: 11  - symbol: C  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.903178330000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.763488340000000 ]    mass: 12.010700    reduced_to: 11  - symbol: O  # 16    coordinates: [  0.478239270000000,  0.521760730000000,  0.235549740000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.188427400000000,  0.811572600000000,  0.097783590000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.478239270000000,  0.956478550000000,  0.235549740000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.188427400000000,  0.376854780000000,  0.097783590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.623145220000000,  0.811572600000000,  0.097783590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.043521450000000,  0.521760730000000,  0.235549740000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.144905940000000,  0.855094060000000,  0.568883070000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.855094060000000,  0.144905940000000,  0.431116930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.144905940000000,  0.289811890000000,  0.568883070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.855094060000000,  0.710188110000000,  0.431116930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.289811890000000,  0.144905940000000,  0.431116930000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 27    coordinates: [  0.710188110000000,  0.855094060000000,  0.568883070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.811572600000000,  0.188427400000000,  0.902216410000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.521760730000000,  0.478239270000000,  0.764450260000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.811572600000000,  0.623145220000000,  0.902216410000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.521760730000000,  0.043521450000000,  0.764450260000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.956478550000000,  0.478239270000000,  0.764450260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.376854780000000,  0.188427400000000,  0.902216410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.022738760000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.310594570000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.356072100000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.643927900000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.689405430000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.977261240000000 ]    mass: 18.998403    reduced_to: 35displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0167255400000000,  0.0000000000000000,  0.0000000000000000 ]  - 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