# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74fe2ba7-14ee-4fba-8104-6e4166f750f8/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 Yb(ZnAs)2 / P-3m1 (164) / materials id 10314](https://mdr.nims.go.jp/datasets/659a624b-4d70-4449-af4f-7fea7822198d) ## 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: - [ 4.085961800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.042980900000000, 3.538546720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.719838440000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.365864390000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.634135610000000 ] mass: 65.380000 - symbol: As # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751148600000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248851400000000 ] mass: 74.921600 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reciprocal_lattice: # without 2pi - [ 0.244740418278017, 0.141300946282264, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.282601892564527, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148813101524506 ] # c*unit_cell: lattice: - [ 4.085961800000000, -0.000000000000000, -0.000000000000000 ] # a - [ -2.042980900000000, 3.538546720000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 6.719838440000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.365864390000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.634135610000000 ] mass: 65.380000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751148600000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248851400000000 ] mass: 74.921600 reduced_to: 4 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 5supercell: lattice: - [ 12.257885399999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.128942700000000, 10.615640160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.439676880000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.182932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.682932195000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.317067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.817067805000000 ] mass: 65.380000 reduced_to: 19 - symbol: As # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875574300000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.124425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.624425700000000 ] mass: 74.921600 reduced_to: 55 - symbol: Yb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73born_effective_charge:- # 1 (Zn) - [ 2.114643020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.114643020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.774879550000000 ]- # 2 (Zn) - [ 2.114643020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.114643020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.774879550000000 ]- # 3 (As) - [ -3.471596530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.471596530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.390326880000000 ]- # 4 (As) - [ -3.471596530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.471596530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.390326880000000 ]- # 5 (Yb) - [ 2.713907020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.713907020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.230894660000000 ]dielectric_constant: - [ 19.641814340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 19.641814340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.204416250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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