# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12875939-3fbe-4b88-8ac8-8369eed9b18b/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 Bi2O3 / P-42_1c (114) / materials id 23195](https://mdr.nims.go.jp/datasets/2593f29f-660e-44e0-bdb0-1f334b8804bf) ## 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: "P-42_1c" number: 114 Hall_symbol: "P -4 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.770340050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.770340050000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.188660120000000, 0.210889120000000, 0.534105510000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.811339880000000, 0.789110880000000, 0.534105510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.210889120000000, 0.811339880000000, 0.465894490000000 ] mass: 15.999400 - symbol: Bi # 13 coordinates: [ 0.479166980000000, 0.757260410000000, 0.272377740000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.520833020000000, 0.242739590000000, 0.272377740000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.242739590000000, 0.479166980000000, 0.727622260000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.757260410000000, 0.520833020000000, 0.727622260000000 ] mass: 208.980400 - symbol: Bi # 17 coordinates: [ 0.257260410000000, 0.979166980000000, 0.772377740000000 ] mass: 208.980400 - symbol: Bi # 18 coordinates: [ 0.979166980000000, 0.742739590000000, 0.227622260000000 ] mass: 208.980400 - symbol: Bi # 19 coordinates: [ 0.020833020000000, 0.257260410000000, 0.227622260000000 ] mass: 208.980400 - symbol: Bi # 20 coordinates: [ 0.742739590000000, 0.020833020000000, 0.772377740000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.128694496452572, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128694496452572, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181109283859300 ] # c*unit_cell: lattice: - [ 7.770340050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.770340050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.521528100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.090728590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.909271410000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.409271410000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.590728590000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: O # 9 coordinates: [ 0.311339880000000, 0.710889120000000, 0.482947245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.311339880000000, 0.710889120000000, 0.982947245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.688660120000000, 0.289110880000000, 0.482947245000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.688660120000000, 0.289110880000000, 0.982947245000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.289110880000000, 0.311339880000000, 0.017052755000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.289110880000000, 0.311339880000000, 0.517052755000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.710889120000000, 0.688660120000000, 0.017052755000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.710889120000000, 0.688660120000000, 0.517052755000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.789110880000000, 0.188660120000000, 0.232947245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.789110880000000, 0.188660120000000, 0.732947245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.188660120000000, 0.210889120000000, 0.267052755000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.188660120000000, 0.210889120000000, 0.767052755000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.811339880000000, 0.789110880000000, 0.267052755000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.811339880000000, 0.789110880000000, 0.767052755000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.210889120000000, 0.811339880000000, 0.232947245000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.210889120000000, 0.811339880000000, 0.732947245000000 ] mass: 15.999400 reduced_to: 23 - symbol: Bi # 25 coordinates: [ 0.479166980000000, 0.757260410000000, 0.136188870000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.479166980000000, 0.757260410000000, 0.636188870000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.520833020000000, 0.242739590000000, 0.136188870000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.520833020000000, 0.242739590000000, 0.636188870000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 29 coordinates: [ 0.242739590000000, 0.479166980000000, 0.363811130000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.242739590000000, 0.479166980000000, 0.863811130000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.757260410000000, 0.520833020000000, 0.363811130000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.757260410000000, 0.520833020000000, 0.863811130000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.257260410000000, 0.979166980000000, 0.386188870000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.257260410000000, 0.979166980000000, 0.886188870000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.979166980000000, 0.742739590000000, 0.113811130000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 36 coordinates: [ 0.979166980000000, 0.742739590000000, 0.613811130000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 37 coordinates: [ 0.020833020000000, 0.257260410000000, 0.113811130000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.020833020000000, 0.257260410000000, 0.613811130000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.742739590000000, 0.020833020000000, 0.386188870000000 ] mass: 208.980400 reduced_to: 39 - symbol: Bi # 40 coordinates: [ 0.742739590000000, 0.020833020000000, 0.886188870000000 ] mass: 208.980400 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.847326250000000, -0.354995770000000, 0.000000000000000 ] - [ -0.310530040000000, -3.482388740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.695570090000000 ]- # 2 (O) - [ -3.482388740000000, 0.310530040000000, 0.000000000000000 ] - [ 0.354995770000000, -1.847326250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.695570090000000 ]- # 3 (O) - 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