# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fb52473-210c-4646-89b2-79fe1583f240/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 BiAsO4 / I4_1/a (88) / materials id 561068](https://mdr.nims.go.jp/datasets/e029daeb-317f-4ca2-9a83-d495decaf8b9) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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, 1 ]primitive_cell: lattice: - 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symbol: O # 84 coordinates: [ 0.678753020000000, 0.626977190000000, 0.921645910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.321246980000000, 0.123022810000000, 0.328354090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.821246980000000, 0.123022810000000, 0.328354090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.321246980000000, 0.623022810000000, 0.328354090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.821246980000000, 0.623022810000000, 0.328354090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.373022810000000, 0.178753020000000, 0.078354090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.873022810000000, 0.178753020000000, 0.078354090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.373022810000000, 0.678753020000000, 0.078354090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.873022810000000, 0.678753020000000, 0.078354090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.321246980000000, 0.373022810000000, 0.921645910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.821246980000000, 0.373022810000000, 0.921645910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.321246980000000, 0.873022810000000, 0.921645910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.821246980000000, 0.873022810000000, 0.921645910000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Bi) - [ 5.130353380000000, 0.036816530000000, -0.000000000000000 ] - [ -0.036816530000000, 5.130353380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.447839900000000 ]- # 2 (Bi) - [ 5.130353380000000, 0.036816530000000, -0.000000000000000 ] - [ -0.036816530000000, 5.130353380000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 5.447839900000000 ]- # 3 (As) - [ 4.663879440000000, -0.072820320000000, 0.000000000000000 ] - [ 0.072820320000000, 4.663879440000000, 0.000000000000000 ] - 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[ -2.305470630000000, -0.885004710000000, 0.121356750000000 ] - [ -0.903006610000000, -2.591645780000000, -0.702254390000000 ] - [ -0.074428360000000, -0.745078190000000, -2.264139600000000 ]- # 10 (O) - [ -2.305470630000000, -0.885004710000000, 0.121356750000000 ] - [ -0.903006610000000, -2.591645780000000, -0.702254390000000 ] - [ -0.074428360000000, -0.745078190000000, -2.264139600000000 ]- # 11 (O) - [ -2.591645780000000, 0.903006610000000, -0.702254390000000 ] - [ 0.885004710000000, -2.305470630000000, -0.121356750000000 ] - [ -0.745078190000000, 0.074428360000000, -2.264139600000000 ]- # 12 (O) - [ -2.305470630000000, -0.885004710000000, -0.121356750000000 ] - [ -0.903006610000000, -2.591645780000000, 0.702254390000000 ] - [ 0.074428360000000, 0.745078190000000, -2.264139600000000 ]dielectric_constant: - [ 5.528917400000000, 0.000000890000000, 0.000000000000000 ] - [ -0.000000890000000, 5.528917400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.387437860000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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