# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08bf85b8-a781-4ee5-899e-06aedffa1bcd/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 Ba7(ClF6)2 / P-6 (174) / materials id 23547](https://mdr.nims.go.jp/datasets/5a2782f8-a876-43a5-963e-eaddb4cda2e7) ## 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: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 10.605612030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.302806010000000, 9.184729440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.142625170000000 ] # c points: - symbol: F # 1 coordinates: [ 0.049766520000000, 0.613698580000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.386301420000000, 0.436067930000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.563932070000000, 0.950233480000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.216138550000000, 0.097296660000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.902703340000000, 0.118841890000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.881158110000000, 0.783861450000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.630803670000000, 0.568106230000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.937302560000000, 0.369196330000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.431893770000000, 0.062697440000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.121359570000000, 0.844324950000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.155675050000000, 0.277034620000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.722965380000000, 0.878640430000000, 0.000000000000000 ] mass: 18.998403 - symbol: Cl # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 35.453000 - symbol: Ba # 15 coordinates: [ 0.889371410000000, 0.590270080000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.597408170000000, 0.711273530000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.113865370000000, 0.402591830000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.288726470000000, 0.886134630000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.409729920000000, 0.299101330000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.700898670000000, 0.110628590000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.094289702204013, 0.054438184901890, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108876369906439, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.241392826761587 ] # c*unit_cell: lattice: - [ 10.605612030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.302806010000000, 9.184729440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.142625170000000 ] # c points: - symbol: F # 1 coordinates: [ 0.049766520000000, 0.613698580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.386301420000000, 0.436067930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.563932070000000, 0.950233480000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - 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symbol: Cl # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.889371410000000, 0.590270080000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.597408170000000, 0.711273530000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.113865370000000, 0.402591830000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.288726470000000, 0.886134630000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.409729920000000, 0.299101330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.700898670000000, 0.110628590000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 21supercell: lattice: - [ 10.605612030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.302806010000000, 9.184729440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.427875510000000 ] # c points: - symbol: F # 1 coordinates: [ 0.049766520000000, 0.613698580000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.049766520000000, 0.613698580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.049766520000000, 0.613698580000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.386301420000000, 0.436067930000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.386301420000000, 0.436067930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 6 coordinates: [ 0.386301420000000, 0.436067930000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.563932070000000, 0.950233480000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 7 - 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symbol: F # 26 coordinates: [ 0.431893770000000, 0.062697440000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.431893770000000, 0.062697440000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.121359570000000, 0.844324950000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.121359570000000, 0.844324950000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.121359570000000, 0.844324950000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.155675050000000, 0.277034620000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.155675050000000, 0.277034620000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.155675050000000, 0.277034620000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.722965380000000, 0.878640430000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 34 - 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symbol: Ba # 44 coordinates: [ 0.889371410000000, 0.590270080000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.889371410000000, 0.590270080000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 46 coordinates: [ 0.597408170000000, 0.711273530000000, 0.166666666666667 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.597408170000000, 0.711273530000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 48 coordinates: [ 0.597408170000000, 0.711273530000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 49 coordinates: [ 0.113865370000000, 0.402591830000000, 0.166666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.113865370000000, 0.402591830000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.113865370000000, 0.402591830000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.288726470000000, 0.886134630000000, 0.166666666666667 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.288726470000000, 0.886134630000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 54 coordinates: [ 0.288726470000000, 0.886134630000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 55 coordinates: [ 0.409729920000000, 0.299101330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.409729920000000, 0.299101330000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 57 coordinates: [ 0.409729920000000, 0.299101330000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 58 coordinates: [ 0.700898670000000, 0.110628590000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.700898670000000, 0.110628590000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 60 coordinates: [ 0.700898670000000, 0.110628590000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 61born_effective_charge:- # 1 (F) - [ -1.432803710000000, -0.013450710000000, 0.000000000000000 ] - [ -0.041721900000000, -1.240831000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348502570000000 ]- # 2 (F) - [ -1.312714618414121, 0.111055369408210, 0.000000000000000 ] - [ 0.082784179295405, -1.360920091585879, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348502570000000 ]- # 3 (F) - [ -1.264933736562794, -0.055197874260470, 0.000000000000000 ] - [ -0.083469064449257, -1.408700973437206, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348502570000000 ]- # 4 (F) - [ -1.312452280000000, -0.029504630000000, 0.000000000000000 ] - [ -0.015517200000000, -1.299813890000000, 0.000000000000000 ] - 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