# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f3b6ac9-261d-452a-bba4-182f59bcc66f/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 BeSiN2 / I-42d (122) / materials id 15704](https://mdr.nims.go.jp/datasets/a4bbcba6-126b-48bf-a01c-be72e41b9e13) ## 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: - [ -2.025652675000000, 2.025652675000000, 4.064978280000000 ] # a - [ 2.025652675000000, -2.025652675000000, 4.064978280000000 ] # b - [ 2.025652675000000, 2.025652675000000, -4.064978280000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: N # 3 coordinates: [ 0.128814520000000, 0.125000000000000, 0.503814520000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.621185480000000, 0.625000000000000, 0.496185480000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.875000000000000, 0.378814520000000, 0.003814520000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.375000000000000, 0.871185480000000, 0.996185480000000 ] mass: 14.006700 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.246834023508003, 0.123001887232716 ] # a* - [ 0.246834023508003, 0.000000000000000, 0.123001887232716 ] # b* - [ 0.246834023508003, 0.246834023508003, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.051305350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.051305350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.129956560000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: N # 5 coordinates: [ 0.750000000000000, 0.753814520000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 5 - 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symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 14supercell: lattice: - [ 12.153916049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.153916049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.129956560000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: N # 105 coordinates: [ 0.915395160000000, 0.416666666666667, 0.125000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 106 coordinates: [ 0.248728493333333, 0.750000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 107 coordinates: [ 0.582061826666667, 0.750000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 108 coordinates: [ 0.915395160000000, 0.750000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: Si # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 28.085500 reduced_to: 118 - symbol: Si # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 28.085500 reduced_to: 118born_effective_charge:- # 1 (Be) - [ 1.704509950000000, 0.104172960000000, 0.000000000000000 ] - [ -0.104172960000000, 1.704509950000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.576445530000000 ]- # 2 (Be) - [ 1.704509950000000, -0.104172960000000, -0.000000000000000 ] - [ 0.104172960000000, 1.704509950000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.576445530000000 ]- # 3 (N) - [ -2.431110380000000, -0.000000000000000, -0.252911760000000 ] - [ 0.000000000000000, -2.317811120000000, -0.000000000000000 ] - 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