# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35c08f43-6886-404b-b4a1-84aa2d1f9604/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 Ba2CaI6 / P2_1/c (14) / materials id 756725](https://mdr.nims.go.jp/datasets/6e77e2fe-cd1a-4e46-b4a9-1e88f4025dc6) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.511690290000000, 0.000000000000000, -0.002546130000000 ] # a - [ 0.000000000000000, 9.012943610000001, 0.000000000000000 ] # b - 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symbol: I # 10 coordinates: [ 0.901342580000000, 0.828959170000000, 0.558673980000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.287317220000000, 0.810149710000000, 0.943781470000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.652422820000000, 0.528991880000000, 0.267718530000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.347577180000000, 0.471008120000000, 0.732281470000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.712682780000000, 0.189850290000000, 0.056218530000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.098657420000000, 0.171040830000000, 0.441326020000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.901342580000000, 0.671040830000000, 0.058673980000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.287317220000000, 0.689850290000000, 0.443781470000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.652422820000000, 0.971008120000000, 0.767718530000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.133156029810492, 0.000000000000000, 0.089098428762094 ] # a* - [ 0.000000000000000, 0.110951542944359, 0.000000000000000 ] # b* - [ 0.000031093133470, 0.000000000000000, 0.091732153806144 ] # c*unit_cell: lattice: - [ 7.511690290000000, 0.000000000000000, -0.002546130000000 ] # a - [ 0.000000000000000, 9.012943610000001, 0.000000000000000 ] # b - [ -7.296021890000000, 0.000000000000000, 10.903775990000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.211309380000000, 0.114521100000000, 0.754525850000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.788690620000000, 0.885478900000000, 0.245474150000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.211309380000000, 0.385478900000000, 0.254525850000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.788690620000000, 0.614521100000000, 0.745474150000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - 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symbol: I # 16 coordinates: [ 0.901342580000000, 0.671040830000000, 0.058673980000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.287317220000000, 0.689850290000000, 0.443781470000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.652422820000000, 0.971008120000000, 0.767718530000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 15.023380580000000, 0.000000000000000, -0.005092260000000 ] # a - [ 0.000000000000000, 18.025887220000001, 0.000000000000000 ] # b - [ -14.592043779999999, 0.000000000000000, 21.807551980000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.105654690000000, 0.057260550000000, 0.377262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.605654690000000, 0.057260550000000, 0.377262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.105654690000000, 0.557260550000000, 0.377262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.605654690000000, 0.557260550000000, 0.377262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.105654690000000, 0.057260550000000, 0.877262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.605654690000000, 0.057260550000000, 0.877262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.105654690000000, 0.557260550000000, 0.877262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.605654690000000, 0.557260550000000, 0.877262925000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.394345310000000, 0.442739450000000, 0.122737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.894345310000000, 0.442739450000000, 0.122737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.394345310000000, 0.942739450000000, 0.122737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.894345310000000, 0.942739450000000, 0.122737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.394345310000000, 0.442739450000000, 0.622737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.894345310000000, 0.442739450000000, 0.622737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.394345310000000, 0.942739450000000, 0.622737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.894345310000000, 0.942739450000000, 0.622737075000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.105654690000000, 0.192739450000000, 0.127262925000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.605654690000000, 0.192739450000000, 0.127262925000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.105654690000000, 0.692739450000000, 0.127262925000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.605654690000000, 0.692739450000000, 0.127262925000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.105654690000000, 0.192739450000000, 0.627262925000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.605654690000000, 0.192739450000000, 0.627262925000000 ] mass: 137.327000 reduced_to: 17 - 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