# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8ed158a-9dac-42d7-b96d-c2a41999298c/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 ZnSnP2 / I-42d (122) / materials id 4175](https://mdr.nims.go.jp/datasets/87f8eacf-fbc8-4ef2-8810-117debb0231e) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.809288350000000, 2.809288350000000, 5.636305990000000 ] # a - [ 2.809288350000000, -2.809288350000000, 5.636305990000000 ] # b - [ 2.809288350000000, 2.809288350000000, -5.636305990000000 ] # c points: - symbol: P # 1 coordinates: [ 0.375000000000000, 0.351011530000000, 0.476011530000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.101011530000000, 0.625000000000000, 0.976011530000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.648988470000000, 0.125000000000000, 0.023988470000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.875000000000000, 0.898988470000000, 0.523988470000000 ] mass: 30.973762 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.177981017861694, 0.088710584714014 ] # a* - [ 0.177981017861694, 0.000000000000000, 0.088710584714014 ] # b* - [ 0.177981017861694, 0.177981017861694, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.618576700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.618576700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.272611980000001 ] # c points: - symbol: P # 1 coordinates: [ 0.726011530000000, 0.750000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.250000000000000, 0.726011530000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.750000000000000, 0.273988470000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.273988470000000, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.226011530000000, 0.250000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.750000000000000, 0.226011530000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.250000000000000, 0.773988470000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 8 coordinates: [ 0.773988470000000, 0.750000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: Zn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 14supercell: lattice: - [ 16.855730100000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.855730100000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.272611980000001 ] # c points: - symbol: P # 1 coordinates: [ 0.242003843333333, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.575337176666667, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.908670510000000, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.242003843333333, 0.583333333333333, 0.625000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.575337176666667, 0.583333333333333, 0.625000000000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: P # 69 coordinates: [ 0.924662823333333, 0.583333333333333, 0.125000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 70 coordinates: [ 0.257996156666667, 0.916666666666667, 0.125000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 71 coordinates: [ 0.591329490000000, 0.916666666666667, 0.125000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 72 coordinates: [ 0.924662823333333, 0.916666666666667, 0.125000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: Zn # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 82 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 138 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 141 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 142 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 143 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 144 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 118.710000 reduced_to: 118born_effective_charge:- # 1 (P) - [ -2.028847070000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.339667280000000, 0.049627860000000 ] - 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