# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2281e4b4-9961-4757-bf60-abb95dc26968/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 Ba4OF6 / P4_2/nmc (137) / materials id 754354](https://mdr.nims.go.jp/datasets/e19b108b-f64b-4f2e-8d08-9a79f1cb2fef) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.681502920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.681502920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.240861880000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.254150550000000, 0.000000000000000, 0.293584740000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.754150550000000, 0.793584740000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.245849450000000, 0.793584740000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.745849450000000, 0.000000000000000, 0.293584740000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.754150550000000, 0.500000000000000, 0.206415260000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.254150550000000, 0.706415260000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.745849450000000, 0.706415260000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.245849450000000, 0.500000000000000, 0.206415260000000 ] mass: 137.327000 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: F # 11 coordinates: [ 0.277502790000000, 0.722497210000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.277502790000000, 0.277502790000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.532673960000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.032673960000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.722497210000000, 0.277502790000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.722497210000000, 0.722497210000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.777502790000000, 0.777502790000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.777502790000000, 0.222497210000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.967326040000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.467326040000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.222497210000000, 0.777502790000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.222497210000000, 0.222497210000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.115187428860532, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.115187428860532, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160234278410276 ] # c*unit_cell: lattice: - [ 8.681502920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.681502920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.240861880000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.254150550000000, 0.000000000000000, 0.293584740000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.754150550000000, 0.793584740000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.245849450000000, 0.793584740000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.745849450000000, 0.000000000000000, 0.293584740000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.754150550000000, 0.500000000000000, 0.206415260000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.254150550000000, 0.706415260000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.745849450000000, 0.706415260000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.245849450000000, 0.500000000000000, 0.206415260000000 ] mass: 137.327000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.277502790000000, 0.722497210000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.277502790000000, 0.277502790000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.532673960000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.032673960000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.722497210000000, 0.277502790000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.722497210000000, 0.722497210000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.777502790000000, 0.777502790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.777502790000000, 0.222497210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.967326040000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.467326040000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.222497210000000, 0.777502790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.222497210000000, 0.222497210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.681502920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.681502920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.481723760000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.254150550000000, 0.000000000000000, 0.146792370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.254150550000000, 0.000000000000000, 0.646792370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.754150550000000, 0.396792370000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.754150550000000, 0.896792370000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.245849450000000, 0.396792370000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.245849450000000, 0.896792370000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.745849450000000, 0.000000000000000, 0.146792370000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.745849450000000, 0.000000000000000, 0.646792370000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.754150550000000, 0.500000000000000, 0.103207630000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.754150550000000, 0.500000000000000, 0.603207630000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.254150550000000, 0.353207630000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.254150550000000, 0.853207630000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.745849450000000, 0.353207630000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.745849450000000, 0.853207630000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.245849450000000, 0.500000000000000, 0.103207630000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.245849450000000, 0.500000000000000, 0.603207630000000 ] mass: 137.327000 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.277502790000000, 0.722497210000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.277502790000000, 0.722497210000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.277502790000000, 0.277502790000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.277502790000000, 0.277502790000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266336980000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.766336980000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.016336980000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.516336980000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.722497210000000, 0.277502790000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.722497210000000, 0.277502790000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.722497210000000, 0.722497210000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.722497210000000, 0.722497210000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.777502790000000, 0.777502790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.777502790000000, 0.777502790000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.777502790000000, 0.222497210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.777502790000000, 0.222497210000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.483663020000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.983663020000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233663020000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733663020000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.222497210000000, 0.777502790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.222497210000000, 0.777502790000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.222497210000000, 0.222497210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.222497210000000, 0.222497210000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 43born_effective_charge:- # 1 (Ba) - [ 2.683378290000000, 0.000000000000000, -0.357649810000000 ] - [ 0.000000000000000, 2.447533470000000, 0.000000000000000 ] - [ -0.289329500000000, 0.000000000000000, 2.481748940000000 ]- # 2 (Ba) - [ 2.447533470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.683378290000000, -0.357649810000000 ] - [ 0.000000000000000, -0.289329500000000, 2.481748940000000 ]- # 3 (Ba) - [ 2.447533470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.683378290000000, 0.357649810000000 ] - [ 0.000000000000000, 0.289329500000000, 2.481748940000000 ]- # 4 (Ba) - [ 2.683378290000000, 0.000000000000000, 0.357649810000000 ] - [ 0.000000000000000, 2.447533470000000, 0.000000000000000 ] - [ 0.289329500000000, 0.000000000000000, 2.481748940000000 ]- # 5 (Ba) - [ 2.683378290000000, 0.000000000000000, 0.357649810000000 ] - [ 0.000000000000000, 2.447533470000000, 0.000000000000000 ] - [ 0.289329500000000, 0.000000000000000, 2.481748940000000 ]- # 6 (Ba) - [ 2.447533470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.683378290000000, 0.357649810000000 ] - [ 0.000000000000000, 0.289329500000000, 2.481748940000000 ]- # 7 (Ba) - [ 2.447533470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.683378290000000, -0.357649810000000 ] - [ 0.000000000000000, -0.289329500000000, 2.481748940000000 ]- # 8 (Ba) - [ 2.683378290000000, 0.000000000000000, -0.357649810000000 ] - [ 0.000000000000000, 2.447533470000000, 0.000000000000000 ] - [ -0.289329500000000, 0.000000000000000, 2.481748940000000 ]- # 9 (O) - [ -2.425899750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.425899750000000, 0.000000000000000 ] - 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