# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04c305d9-ac14-4186-a4b5-e47f7c047f98/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 BaSiF6 / R-3m (166) / materials id 5588](https://mdr.nims.go.jp/datasets/6b768d65-8846-4614-8331-07ecd81b6f42) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.602779550000003, 2.080065743333331, 2.322641513333331 ] # a - [ -3.602779549999996, 2.080065743333331, 2.322641513333331 ] # b - [ 0.000000000000004, -4.160131486666669, 2.322641513333331 ] # c points: - symbol: F # 1 coordinates: [ 0.745028350000000, 0.745028370000002, 0.076266950000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.745028350000000, 0.076266970000002, 0.745028350000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.254971650000000, 0.923733030000001, 0.254971650000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.254971650000000, 0.254971630000001, 0.923733050000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.923733050000000, 0.254971630000001, 0.254971650000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.076266950000000, 0.745028370000002, 0.745028350000000 ] mass: 18.998403 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.138781735896108, 0.080125672566282, 0.143514757408667 ] # a* - [ -0.138781735896108, 0.080125672566282, 0.143514757408668 ] # b* - [ -0.000000000000000, -0.160251345132564, 0.143514757408667 ] # c*unit_cell: lattice: - [ 7.205559100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.602779550000000, 6.240197230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.967924540000000 ] # c points: - symbol: F # 1 coordinates: [ 0.222920460000000, 0.445840940000000, 0.522107890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.222920460000000, 0.777079540000000, 0.522107890000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.777079540000000, 0.222920460000000, 0.477892110000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.777079540000000, 0.554159060000000, 0.477892110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.445840940000000, 0.222920460000000, 0.477892110000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.554159060000000, 0.777079540000000, 0.522107890000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.889587130000000, 0.779174270000000, 0.855441220000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.889587130000000, 0.110412870000000, 0.855441220000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.443746200000000, 0.556253800000000, 0.811225450000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.443746200000000, 0.887492400000000, 0.811225450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.112507600000000, 0.556253800000000, 0.811225450000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.220825730000000, 0.110412870000000, 0.855441220000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.556253800000000, 0.112507600000000, 0.188774550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.556253800000000, 0.443746200000000, 0.188774550000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.110412870000000, 0.889587130000000, 0.144558780000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.110412870000000, 0.220825730000000, 0.144558780000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.779174270000000, 0.889587130000000, 0.144558780000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.887492400000000, 0.443746200000000, 0.188774550000000 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 7.205559100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.602779550000000, 6.240197230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.935849080000001 ] # c points: - symbol: F # 1 coordinates: [ 0.222920460000000, 0.445840940000000, 0.261053945000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.222920460000000, 0.445840940000000, 0.761053945000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.222920460000000, 0.777079540000000, 0.261053945000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.222920460000000, 0.777079540000000, 0.761053945000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.777079540000000, 0.222920460000000, 0.238946055000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.777079540000000, 0.222920460000000, 0.738946055000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.777079540000000, 0.554159060000000, 0.238946055000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.777079540000000, 0.554159060000000, 0.738946055000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.445840940000000, 0.222920460000000, 0.238946055000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.445840940000000, 0.222920460000000, 0.738946055000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.554159060000000, 0.777079540000000, 0.261053945000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.554159060000000, 0.777079540000000, 0.761053945000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.889587130000000, 0.779174270000000, 0.427720610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.889587130000000, 0.779174270000000, 0.927720610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.889587130000000, 0.110412870000000, 0.427720610000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.889587130000000, 0.110412870000000, 0.927720610000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 17 coordinates: [ 0.443746200000000, 0.556253800000000, 0.405612725000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.443746200000000, 0.556253800000000, 0.905612725000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 19 coordinates: [ 0.443746200000000, 0.887492400000000, 0.405612725000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.443746200000000, 0.887492400000000, 0.905612725000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 21 coordinates: [ 0.112507600000000, 0.556253800000000, 0.405612725000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.112507600000000, 0.556253800000000, 0.905612725000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 23 coordinates: [ 0.220825730000000, 0.110412870000000, 0.427720610000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.220825730000000, 0.110412870000000, 0.927720610000000 ] mass: 18.998403 reduced_to: 11 - 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[ 0.296556746591300, -0.844832647500000, 0.099569225000000 ] - [ -0.183606652046762, 0.106005349999999, -1.092819950000000 ]- # 3 (F) - [ -1.187266882500001, 0.296556746679681, -0.172458956595956 ] - [ 0.296556746591300, -0.844832647500000, 0.099569225000000 ] - [ -0.183606652046762, 0.106005349999999, -1.092819950000000 ]- # 4 (F) - [ -0.673615530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.358484000000000, -0.199138450000000 ] - [ 0.000000000000000, -0.212010700000000, -1.092819950000000 ]- # 5 (F) - [ -1.187266882500000, -0.296556746679681, 0.172458956595956 ] - [ -0.296556746591300, -0.844832647500000, 0.099569225000000 ] - [ 0.183606652046761, 0.106005350000001, -1.092819950000000 ]- # 6 (F) - [ -1.187266882500000, -0.296556746679681, 0.172458956595956 ] - [ -0.296556746591300, -0.844832647500000, 0.099569225000000 ] - [ 0.183606652046761, 0.106005350000001, -1.092819950000000 ]- # 7 (Si) - [ 3.416918900000000, 0.000000000000000, -0.000000000000000 ] - 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