# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/932beb6b-ac67-4f63-9b4f-1f77dff89da5/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 NbZn3 / Pm-3m (221) / materials id 953](https://mdr.nims.go.jp/datasets/7e645792-bf59-4b01-83bc-df5858d94cba) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.882138209999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.882138209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.882138209999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.257590004761835, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257590004761835, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.257590004761835 ] # c*unit_cell: lattice: - [ 3.882138210000000, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.882138210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.882138210000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4supercell: lattice: - [ 11.646414629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.646414629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.646414629999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - 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symbol: Zn # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Nb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 92.906380 reduced_to: 82born_effective_charge:- # 1 (Zn) - [ 0.292330300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.322633120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.292330300000000 ]- # 2 (Zn) - [ 3.322633120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.292330300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.292330300000000 ]- # 3 (Zn) - 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