# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0f71f4b-a9df-44ad-87cc-ba5fe06d0cad/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 Ba6Mg7H26 / Immm (71) / materials id 697671](https://mdr.nims.go.jp/datasets/b6d86472-6652-48e9-a984-40eeccf0a012) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Mg # 9 coordinates: [ 0.256716780000000, 0.000000000000000, 0.256716780000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.743283220000000, 0.000000000000000, 0.743283220000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.744004660000000, 0.744004660000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.255995340000000, 0.255995340000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: H # 14 coordinates: [ 0.359785590000000, 0.012836850000000, 0.879510160000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.640214410000000, 0.519724570000000, 0.653051260000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.866673310000000, 0.987163150000000, 0.346948740000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.133326690000000, 0.480275430000000, 0.120489840000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.640214410000000, 0.987163150000000, 0.120489840000000 ] mass: 1.007940 - 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symbol: H # 39 coordinates: [ 0.630759450000000, 0.630759450000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.084861183054183, 0.067825053651856 ] # a* - [ 0.174212637101774, 0.000000000000000, 0.067825053651856 ] # b* - [ 0.174212637101774, 0.084861183054183, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.740111720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.783950730000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.743814360000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.758759630000000, 0.852409920000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.241240370000000, 0.147590080000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.758759630000000, 0.147590080000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.241240370000000, 0.852409920000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.856844420000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.143155580000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.258759630000000, 0.352409920000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.741240370000000, 0.647590080000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.258759630000000, 0.647590080000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.741240370000000, 0.352409920000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356844420000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.643155580000000 ] mass: 137.327000 reduced_to: 6 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.718577240000000 ] mass: 24.305000 reduced_to: 13 - 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symbol: H # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.369240550000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.630759450000000 ] mass: 1.007940 reduced_to: 52supercell: lattice: - [ 5.740111720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.783950730000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.743814360000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.758759630000000, 0.852409920000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.241240370000000, 0.147590080000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.758759630000000, 0.147590080000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.241240370000000, 0.852409920000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.856844420000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.143155580000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.258759630000000, 0.352409920000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.741240370000000, 0.647590080000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.258759630000000, 0.647590080000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.741240370000000, 0.352409920000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356844420000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.643155580000000 ] mass: 137.327000 reduced_to: 6 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.718577240000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.281422760000000 ] mass: 24.305000 reduced_to: 14 - 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symbol: Mg # 24 coordinates: [ 0.244004660000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 25 coordinates: [ 0.755995340000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: H # 27 coordinates: [ 0.266280710000000, 0.613229450000000, 0.746556140000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.266280710000000, 0.386770550000000, 0.253443860000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.733719290000000, 0.613229450000000, 0.253443860000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.733719290000000, 0.386770550000000, 0.746556140000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.733719290000000, 0.386770550000000, 0.253443860000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.733719290000000, 0.613229450000000, 0.746556140000000 ] mass: 1.007940 reduced_to: 32 - 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