# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ae239df-5105-4cd2-80e9-ee7e4df6b356/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 Ca(ZnP)2 / P-3m1 (164) / materials id 9569](https://mdr.nims.go.jp/datasets/705e56f6-870e-4cb2-a78f-d13b11162049) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.984382689999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.992191350000000, 3.450576630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.719162800000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738927350000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.261072650000000 ] mass: 30.973762 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.633294770000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366705230000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.250979907755798, 0.144903317581125, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.289806634434894, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148828065305993 ] # c*unit_cell: lattice: - [ 3.984382690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.992191350000000, 3.450576630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.719162800000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738927350000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.261072650000000 ] mass: 30.973762 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.633294770000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366705230000000 ] mass: 65.380000 reduced_to: 5supercell: lattice: - [ 11.953148069999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.976574050000000, 10.351729890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.438325600000001 ] # c points: - symbol: P # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.369463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.869463675000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.869463675000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: P # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.630536325000000 ] mass: 30.973762 reduced_to: 19 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Zn # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.316647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.816647385000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.183352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.683352615000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.683352615000000 ] mass: 65.380000 reduced_to: 73born_effective_charge:- # 1 (P) - [ -3.216630120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.216630120000000, 0.000000000000000 ] - 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