# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/582611a0-d77d-4096-9ccd-4bf0a592db62/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 YbBaCdSb2 / Cmc2_1 (36) / materials id 865143](https://mdr.nims.go.jp/datasets/e3d1c21c-a4ab-4214-8879-70ef68ea5b25) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.364862100000000, -9.193327955000001, 0.000000000000000 ] # a - [ 2.364862100000000, 9.193327955000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.251223140000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.516573170000000, 0.483426830000000, 0.225559960000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.483426830000000, 0.516573170000000, 0.725559960000000 ] mass: 173.054000 - symbol: Ba # 3 coordinates: [ 0.698757670000000, 0.301242330000000, 0.524767100000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.301242330000000, 0.698757670000000, 0.024767100000000 ] mass: 137.327000 - symbol: Cd # 5 coordinates: [ 0.092482680000000, 0.907517320000000, 0.894424060000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.907517320000000, 0.092482680000000, 0.394424060000000 ] mass: 112.411000 - symbol: Sb # 7 coordinates: [ 0.060052700000000, 0.939947300000000, 0.499690810000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.664146650000000, 0.335853350000000, 0.011419050000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.335853350000000, 0.664146650000000, 0.511419050000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.939947300000000, 0.060052700000000, 0.999690810000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.211428818619065, -0.054387268946287, 0.000000000000000 ] # a* - [ 0.211428818619065, 0.054387268946287, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137907768205848 ] # c*unit_cell: lattice: - [ 4.729724200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.386655910000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.251223140000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.483426830000000, 0.225559960000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.016573170000000, 0.725559960000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.500000000000000, 0.983426830000000, 0.225559960000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.000000000000000, 0.516573170000000, 0.725559960000000 ] mass: 173.054000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.301242330000000, 0.524767100000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.198757670000000, 0.024767100000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.801242330000000, 0.524767100000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.698757670000000, 0.024767100000000 ] mass: 137.327000 reduced_to: 6 - symbol: Cd # 9 coordinates: [ 0.500000000000000, 0.407517320000000, 0.894424060000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.092482680000000, 0.394424060000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.907517320000000, 0.894424060000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.592482680000000, 0.394424060000000 ] mass: 112.411000 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.500000000000000, 0.439947300000000, 0.499690810000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.335853350000000, 0.011419050000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.164146650000000, 0.511419050000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.060052700000000, 0.999690810000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.000000000000000, 0.939947300000000, 0.499690810000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 18 coordinates: [ 0.500000000000000, 0.835853350000000, 0.011419050000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.664146650000000, 0.511419050000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 20 coordinates: [ 0.500000000000000, 0.560052700000000, 0.999690810000000 ] mass: 121.760000 reduced_to: 16supercell: lattice: - [ 14.189172599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.386655910000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.502446279999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.483426830000000, 0.112779980000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.333333333333333, 0.483426830000000, 0.112779980000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.666666666666667, 0.483426830000000, 0.112779980000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.000000000000000, 0.483426830000000, 0.612779980000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.333333333333333, 0.483426830000000, 0.612779980000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.666666666666667, 0.483426830000000, 0.612779980000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 7 coordinates: [ 0.166666666666667, 0.016573170000000, 0.362779980000000 ] mass: 173.054000 reduced_to: 7 - 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symbol: Ba # 26 coordinates: [ 0.333333333333333, 0.301242330000000, 0.262383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.666666666666667, 0.301242330000000, 0.262383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.000000000000000, 0.301242330000000, 0.762383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.333333333333333, 0.301242330000000, 0.762383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.666666666666667, 0.301242330000000, 0.762383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.166666666666667, 0.198757670000000, 0.012383550000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.500000000000000, 0.198757670000000, 0.012383550000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 33 coordinates: [ 0.833333333333333, 0.198757670000000, 0.012383550000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 34 coordinates: [ 0.166666666666667, 0.198757670000000, 0.512383550000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 35 coordinates: [ 0.500000000000000, 0.198757670000000, 0.512383550000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 36 coordinates: [ 0.833333333333333, 0.198757670000000, 0.512383550000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 37 coordinates: [ 0.166666666666667, 0.801242330000000, 0.262383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 38 coordinates: [ 0.500000000000000, 0.801242330000000, 0.262383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 39 coordinates: [ 0.833333333333333, 0.801242330000000, 0.262383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 40 coordinates: [ 0.166666666666667, 0.801242330000000, 0.762383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 41 coordinates: [ 0.500000000000000, 0.801242330000000, 0.762383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 42 coordinates: [ 0.833333333333333, 0.801242330000000, 0.762383550000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 43 coordinates: [ 0.000000000000000, 0.698757670000000, 0.012383550000000 ] mass: 137.327000 reduced_to: 31 - 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