# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb9d28f1-7117-4d28-82f1-2e62db53d86d/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 ZnGeP2 / I-42d (122) / materials id 4524](https://mdr.nims.go.jp/datasets/8dedf952-bbec-4e6c-926e-d142e278d34b) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.184425608167741, 0.093475886053717 ] # a* - [ 0.184425608167741, 0.000000000000000, 0.093475886053717 ] # b* - [ 0.184425608167741, 0.184425608167741, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.422240490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.422240490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.697946200000001 ] # c points: - symbol: P # 1 coordinates: [ 0.750000000000000, 0.247666040000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.247666040000000, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.752333960000000, 0.750000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.250000000000000, 0.752333960000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.250000000000000, 0.747666040000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: P # 60 coordinates: [ 0.875000000000000, 0.626166980000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 61 coordinates: [ 0.375000000000000, 0.126166980000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 62 coordinates: [ 0.875000000000000, 0.126166980000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 63 coordinates: [ 0.375000000000000, 0.626166980000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 64 coordinates: [ 0.875000000000000, 0.626166980000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 25 - symbol: Zn # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Ge # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 105born_effective_charge:- # 1 (P) - [ -2.014787180000000, 0.000000000000000, -0.112747100000000 ] - [ -0.000000000000000, -1.779205120000000, -0.000000000000000 ] - [ 0.019917990000000, 0.000000000000000, -1.912869160000000 ]- # 2 (P) - [ -1.779205120000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.014787180000000, -0.112747100000000 ] - [ -0.000000000000000, 0.019917990000000, -1.912869160000000 ]- # 3 (P) - [ -1.779205120000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.014787180000000, 0.112747100000000 ] - [ 0.000000000000000, -0.019917990000000, -1.912869160000000 ]- # 4 (P) - [ -2.014787180000000, 0.000000000000000, 0.112747100000000 ] - [ -0.000000000000000, -1.779205120000000, 0.000000000000000 ] - [ -0.019917990000000, -0.000000000000000, -1.912869160000000 ]- # 5 (Zn) - [ 1.688551950000000, 0.070677910000000, -0.000000000000000 ] - [ -0.070677910000000, 1.688551950000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.547397190000000 ]- # 6 (Zn) - [ 1.688551950000000, -0.070677910000000, -0.000000000000000 ] - [ 0.070677910000000, 1.688551950000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.547397190000000 ]- # 7 (Ge) - [ 2.105440350000000, -0.246821040000000, 0.000000000000000 ] - 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