# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0286bf4-29b9-4a33-84e7-829b4b55b751/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 Si3(BiO3)4 / I-43d (220) / materials id 23331](https://mdr.nims.go.jp/datasets/875319d0-ef6f-4769-9ce7-1d8cf887efab) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-43d" number: 220 Hall_symbol: "I -4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.130660270000000, 5.130660270000000, 5.130660270000000 ] # a - [ 5.130660270000000, -5.130660270000000, 5.130660270000000 ] # b - [ 5.130660270000000, 5.130660270000000, -5.130660270000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Bi # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.338432000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.161568000000000, 0.161568000000000, 0.161568000000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.661568000000000, 0.661568000000000, 0.661568000000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.838432000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.838432000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.338432000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.838432000000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.338432000000000, 0.500000000000000 ] mass: 208.980400 - symbol: O # 15 coordinates: [ 0.840866250000000, 0.150019890000000, 0.568742440000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.772123810000000, 0.581277450000000, 0.431257560000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.190846360000000, 0.418722550000000, 0.349980110000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.068742440000000, 0.650019890000000, 0.340866250000000 ] mass: 15.999400 - 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[ 0.000000000000000, 10.261320540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.261320540000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 10 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 11 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Bi # 13 coordinates: [ 0.919216000000000, 0.419216000000000, 0.080784000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.080784000000000, 0.080784000000000, 0.080784000000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.330784000000000, 0.330784000000000, 0.330784000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.169216000000000, 0.330784000000000, 0.669216000000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.330784000000000, 0.669216000000000, 0.169216000000000 ] mass: 208.980400 reduced_to: 17 - 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symbol: Bi # 27 coordinates: [ 0.169216000000000, 0.669216000000000, 0.830784000000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 28 coordinates: [ 0.919216000000000, 0.580784000000000, 0.419216000000000 ] mass: 208.980400 reduced_to: 20 - symbol: O # 29 coordinates: [ 0.438948040000000, 0.129794400000000, 0.711071850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.620205600000000, 0.811051960000000, 0.961071850000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.288928150000000, 0.061051960000000, 0.129794400000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.961071850000000, 0.379794400000000, 0.688948040000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.629794400000000, 0.211071850000000, 0.938948040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.688948040000000, 0.038928150000000, 0.120205600000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.379794400000000, 0.311051960000000, 0.538928150000000 ] mass: 15.999400 reduced_to: 35 - 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