# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c19e9922-f434-4c2b-8952-95968d4ff2ba/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 Be2Te7Cl6 / Pnnm (58) / materials id 30096](https://mdr.nims.go.jp/datasets/85feed7d-0af5-45fd-a71b-b4c3ce3625d1) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.407849650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.766007630000001, 0.000000000000000 ] # b - 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symbol: Be # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.419240090000000 ] mass: 9.012182 reduced_to: 117 - symbol: Be # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.419240090000000 ] mass: 9.012182 reduced_to: 117 - symbol: Be # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.419240090000000 ] mass: 9.012182 reduced_to: 117 - symbol: Be # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.419240090000000 ] mass: 9.012182 reduced_to: 117born_effective_charge:- # 1 (Te) - [ 2.443550590000000, -2.652650370000000, 0.000000000000000 ] - [ -0.785159510000000, 0.209209290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.975989180000000 ]- # 2 (Te) - [ 2.443550590000000, 2.652650370000000, 0.000000000000000 ] - [ 0.785159510000000, 0.209209290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.975989180000000 ]- # 3 (Te) - [ 0.635781260000000, 0.767657830000000, 1.111548520000000 ] - [ 0.509801830000000, 0.794107680000000, 0.072132900000000 ] - [ 0.784432530000000, 0.792874490000000, -0.861085960000000 ]- # 4 (Te) - [ 0.635781260000000, -0.767657830000000, -1.111548520000000 ] - [ -0.509801830000000, 0.794107680000000, 0.072132900000000 ] - [ -0.784432530000000, 0.792874490000000, -0.861085960000000 ]- # 5 (Te) - [ 0.635781260000000, -0.767657830000000, 1.111548520000000 ] - [ -0.509801830000000, 0.794107680000000, -0.072132900000000 ] - [ 0.784432530000000, -0.792874490000000, -0.861085960000000 ]- # 6 (Te) - [ 0.635781260000000, 0.767657830000000, -1.111548520000000 ] - [ 0.509801830000000, 0.794107680000000, -0.072132900000000 ] - [ -0.784432530000000, -0.792874490000000, -0.861085960000000 ]- # 7 (Te) - [ 0.635781260000000, 0.767657830000000, 1.111548520000000 ] - [ 0.509801830000000, 0.794107680000000, 0.072132900000000 ] - [ 0.784432530000000, 0.792874490000000, -0.861085960000000 ]- # 8 (Te) - [ 0.635781260000000, -0.767657830000000, -1.111548520000000 ] - [ -0.509801830000000, 0.794107680000000, 0.072132900000000 ] - [ -0.784432530000000, 0.792874490000000, -0.861085960000000 ]- # 9 (Te) - [ 0.635781260000000, -0.767657830000000, 1.111548520000000 ] - [ -0.509801830000000, 0.794107680000000, -0.072132900000000 ] - [ 0.784432530000000, -0.792874490000000, -0.861085960000000 ]- # 10 (Te) - [ 0.635781260000000, 0.767657830000000, -1.111548520000000 ] - [ 0.509801830000000, 0.794107680000000, -0.072132900000000 ] - [ -0.784432530000000, -0.792874490000000, -0.861085960000000 ]- # 11 (Te) - [ 0.444394320000000, -0.965811910000000, 0.000000000000000 ] - [ -0.878160690000000, 0.673803690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.686070130000000 ]- # 12 (Te) - [ 0.444394320000000, 0.965811910000000, 0.000000000000000 ] - [ 0.878160690000000, 0.673803690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.686070130000000 ]- # 13 (Te) - [ 0.444394320000000, -0.965811910000000, 0.000000000000000 ] - [ -0.878160690000000, 0.673803690000000, 0.000000000000000 ] - 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