# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf1c1262-3353-4476-b8d4-9d1af7235453/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 BeI2 / Ibam (72) / materials id 570886](https://mdr.nims.go.jp/datasets/e1a31d62-7f61-4ec5-bce6-21a61e1e6e69) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 3 ]primitive_cell: lattice: - [ -3.093935870000000, 5.671955585000000, 3.004874070000000 ] # a - [ 3.093935870000000, -5.671955585000000, 3.004874070000000 ] # b - [ 3.093935870000000, 5.671955585000000, -3.004874070000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: I # 3 coordinates: [ 0.382639640000000, 0.784524670000000, 0.167164310000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.882639640000000, 0.715475330000000, 0.598114970000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.117360360000000, 0.284524670000000, 0.401885030000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.617360360000000, 0.215475330000000, 0.832835690000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.088153017509921, 0.166396324222665 ] # a* - [ 0.161606452431091, 0.000000000000000, 0.166396324222665 ] # b* - [ 0.161606452431091, 0.088153017509921, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.187871740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.343911170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.009748140000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] 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: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: I # 5 coordinates: [ 0.284524670000000, 0.882639640000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.715475330000000, 0.882639640000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.784524670000000, 0.617360360000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.215475330000000, 0.617360360000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.784524670000000, 0.382639640000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 10 coordinates: [ 0.215475330000000, 0.382639640000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 11 coordinates: [ 0.284524670000000, 0.117360360000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.715475330000000, 0.117360360000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 8supercell: lattice: - [ 12.375743480000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.687822340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.029244420000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.083333333333333 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.083333333333333 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.083333333333333 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.083333333333333 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.416666666666667 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.416666666666667 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.416666666666667 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.416666666666667 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: I # 110 coordinates: [ 0.607737665000000, 0.191319820000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 111 coordinates: [ 0.107737665000000, 0.691319820000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 112 coordinates: [ 0.607737665000000, 0.691319820000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 113 coordinates: [ 0.107737665000000, 0.191319820000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 114 coordinates: [ 0.607737665000000, 0.191319820000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 115 coordinates: [ 0.107737665000000, 0.691319820000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 116 coordinates: [ 0.607737665000000, 0.691319820000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 117 coordinates: [ 0.107737665000000, 0.191319820000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 118 coordinates: [ 0.607737665000000, 0.191319820000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 119 coordinates: [ 0.107737665000000, 0.691319820000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 120 coordinates: [ 0.607737665000000, 0.691319820000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 121 coordinates: [ 0.142262335000000, 0.058680180000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 122 coordinates: [ 0.642262335000000, 0.058680180000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 123 coordinates: [ 0.142262335000000, 0.558680180000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 124 coordinates: [ 0.642262335000000, 0.558680180000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 125 coordinates: [ 0.142262335000000, 0.058680180000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 126 coordinates: [ 0.642262335000000, 0.058680180000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 127 coordinates: [ 0.142262335000000, 0.558680180000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 128 coordinates: [ 0.642262335000000, 0.558680180000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 129 coordinates: [ 0.142262335000000, 0.058680180000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 130 coordinates: [ 0.642262335000000, 0.058680180000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 131 coordinates: [ 0.142262335000000, 0.558680180000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 132 coordinates: [ 0.642262335000000, 0.558680180000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 133 coordinates: [ 0.357737665000000, 0.058680180000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 134 coordinates: [ 0.857737665000000, 0.058680180000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 135 coordinates: [ 0.357737665000000, 0.558680180000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 136 coordinates: [ 0.857737665000000, 0.558680180000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 137 coordinates: [ 0.357737665000000, 0.058680180000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 138 coordinates: [ 0.857737665000000, 0.058680180000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 139 coordinates: [ 0.357737665000000, 0.558680180000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 140 coordinates: [ 0.857737665000000, 0.558680180000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 141 coordinates: [ 0.357737665000000, 0.058680180000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 142 coordinates: [ 0.857737665000000, 0.058680180000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 143 coordinates: [ 0.357737665000000, 0.558680180000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 144 coordinates: [ 0.857737665000000, 0.558680180000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 85born_effective_charge:- # 1 (Be) - 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