# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84fd27b2-5861-4840-a24d-6bf2893d558a/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 Ba2PCl / R-3m (166) / materials id 27869](https://mdr.nims.go.jp/datasets/a0b54b8b-a15a-4c5a-89ff-9e72ac5e7c17) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.303599913333335, 1.329984029999999, 7.489867363333325 ] # a - [ -2.303599916666665, 1.329984029999999, 7.489867363333325 ] # b - [ 0.000000003333335, -2.659968060000002, 7.489867363333325 ] # c points: - symbol: P # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 30.973762 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Ba # 3 coordinates: [ 0.241858150000000, 0.241858150000001, 0.241858150000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.758141850000000, 0.758141840000000, 0.758141850000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.217051579462313, 0.125314788199689, 0.044504570930744 ] # a* - [ -0.217051579462313, 0.125314787655694, 0.044504570930744 ] # b* - [ 0.000000000000000, -0.250629575855383, 0.044504570930744 ] # c*unit_cell: lattice: - [ 4.607199830000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.303599920000000, 3.989952090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.469602089999999 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241858150000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091475180000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.575191480000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424808520000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908524820000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758141850000000 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 13.821599490000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.910799760000000, 11.969856270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.469602089999999 ] # c points: - symbol: P # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 30.973762 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - 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symbol: Cl # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Ba # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241858150000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.241858150000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.241858150000000 ] mass: 137.327000 reduced_to: 55 - 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symbol: Ba # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.091475180000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.091475180000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.091475180000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.091475180000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.091475180000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.091475180000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.575191480000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.424808520000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.424808520000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.424808520000000 ] mass: 137.327000 reduced_to: 64 - 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symbol: Ba # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.908524820000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.908524820000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.908524820000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.908524820000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.908524820000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.908524820000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.758141850000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.758141850000000 ] mass: 137.327000 reduced_to: 64born_effective_charge:- # 1 (P) - [ -3.901127270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.901127270000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.242333830000000 ]- # 2 (Cl) - [ -1.675778020000000, -0.000000000000000, -0.000000000000000 ] - 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