# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0302207f-5b76-4d6c-8e61-47ad79c97337/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 NaZnP / P4/nmm (129) / materials id 4824](https://mdr.nims.go.jp/datasets/9bbf69a2-2e49-455a-9f0b-a82c393ca36b) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.006744729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.006744729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.832489390000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.644418130000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.355581870000000 ] mass: 22.989769 - symbol: P # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.787871480000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.212128520000000 ] mass: 30.973762 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.249579163981330, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249579163981330, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146359539388908 ] # c*unit_cell: lattice: - [ 4.006744730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.006744730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.832489390000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.644418130000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.355581870000000 ] mass: 22.989769 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.787871480000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.212128520000000 ] mass: 30.973762 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6supercell: lattice: - [ 12.020234190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.020234190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.664978780000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.322209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.822209065000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.177790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.677790935000000 ] mass: 22.989769 reduced_to: 19 - symbol: P # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.393935740000000 ] mass: 30.973762 reduced_to: 37 - 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symbol: P # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.893935740000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.106064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.606064260000000 ] mass: 30.973762 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 1.333267860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.333267860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.431796950000000 ]- # 2 (Na) - [ 1.333267860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.333267860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.431796950000000 ]- # 3 (P) - [ -3.775053180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.775053180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039156600000000 ]- # 4 (P) - [ -3.775053180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.775053180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039156600000000 ]- # 5 (Zn) - [ 2.441785320000000, 0.000000000000000, 0.000000000000000 ] - 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