# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1aeb776f-44c7-4aa1-a3fb-a62596df4485/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 BeF2 / P6_222 (180) / materials id 558118](https://mdr.nims.go.jp/datasets/befc7087-63e8-488b-af3c-8a8a596a524a) ## 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: "P6_222" number: 180 Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.884500140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442250070000000, 4.230101210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.350986090000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: F # 4 coordinates: [ 0.790508730000000, 0.209491270000000, 0.333333330000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.209491270000000, 0.418982550000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.790508730000000, 0.581017450000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.418982550000000, 0.209491270000000, 0.666666670000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.581017450000000, 0.790508730000000, 0.666666670000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.209491270000000, 0.790508730000000, 0.333333330000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.204729239704761, 0.118200481543561, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236400963087122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186881442631446 ] # c*unit_cell: lattice: - [ 4.884500140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442250070000000, 4.230101210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.350986090000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.790508730000000, 0.209491270000000, 0.333333330000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.209491270000000, 0.418982550000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Be # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.083333335000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.583333335000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.583333335000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.583333335000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.583333335000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.416666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.416666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.416666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.416666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.916666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.916666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.916666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.916666665000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 17 - symbol: F # 25 coordinates: [ 0.395254365000000, 0.104745635000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.895254365000000, 0.104745635000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.395254365000000, 0.604745635000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.895254365000000, 0.604745635000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.395254365000000, 0.104745635000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.895254365000000, 0.104745635000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.395254365000000, 0.604745635000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 32 coordinates: [ 0.895254365000000, 0.604745635000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.104745635000000, 0.209491275000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.604745635000000, 0.209491275000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.104745635000000, 0.709491275000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.604745635000000, 0.709491275000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.104745635000000, 0.209491275000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.604745635000000, 0.209491275000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.104745635000000, 0.709491275000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - 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symbol: F # 58 coordinates: [ 0.790508725000000, 0.395254365000000, 0.333333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.290508725000000, 0.895254365000000, 0.333333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.790508725000000, 0.895254365000000, 0.333333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.290508725000000, 0.395254365000000, 0.833333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.790508725000000, 0.395254365000000, 0.833333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.290508725000000, 0.895254365000000, 0.833333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.790508725000000, 0.895254365000000, 0.833333335000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.104745635000000, 0.395254365000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.604745635000000, 0.395254365000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.104745635000000, 0.895254365000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.604745635000000, 0.895254365000000, 0.166666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.104745635000000, 0.395254365000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.604745635000000, 0.395254365000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.104745635000000, 0.895254365000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.604745635000000, 0.895254365000000, 0.666666665000000 ] mass: 18.998403 reduced_to: 65born_effective_charge:- # 1 (Be) - [ 1.891071670000000, 0.084376760000000, 0.000000000000000 ] - [ 0.084376760000000, 1.793641780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.866651840000000 ]- # 2 (Be) - [ 1.891071670149023, -0.084376760072393, 0.000000000000000 ] - 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