# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffcc2ef7-a326-4aba-b4df-163ebb473b76/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 Sr(ZnP)2 / P-3m1 (164) / materials id 8276](https://mdr.nims.go.jp/datasets/be7f1cad-8d16-42a0-b426-da0571aa6e20) ## 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: - [ 4.046815430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.023407720000000, 3.504644970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.014147430000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274034060000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725965940000000 ] mass: 30.973762 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629762400000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370237600000000 ] mass: 65.380000 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.247107884532307, 0.142667803876163, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285335607047238, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142569002145996 ] # c*unit_cell: lattice: - [ 4.046815430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.023407720000000, 3.504644970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.014147430000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274034060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725965940000000 ] mass: 30.973762 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629762400000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370237600000000 ] mass: 65.380000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5supercell: lattice: - [ 12.140446290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.070223159999999, 10.513934910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.028294860000001 ] # c points: - symbol: P # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.137017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.637017030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.637017030000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: P # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.362982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.862982970000000 ] mass: 30.973762 reduced_to: 19 - symbol: Zn # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.314881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.814881200000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.185118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.685118800000000 ] mass: 65.380000 reduced_to: 55 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73born_effective_charge:- # 1 (P) - [ -3.250606850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.250606850000000, 0.000000000000000 ] - 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