# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2669a886-3dc2-4dc0-9228-0315f9eb8ddf/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 Li4PbO4 / Cmcm (63) / materials id 22170](https://mdr.nims.go.jp/datasets/5cb7099c-40e4-4c22-be79-0bfc16d37124) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.708862150000000, 0.741534770000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.291137850000000, 0.258465230000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.792796780000000, 0.207203220000000, 0.477539660000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.207203220000000, 0.792796780000000, 0.977539660000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.792796780000000, 0.207203220000000, 0.022460340000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.207203220000000, 0.792796780000000, 0.522460340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.258465230000000, 0.291137850000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.741534770000000, 0.708862150000000, 0.750000000000000 ] mass: 15.999400 - symbol: Pb # 17 coordinates: [ 0.642779260000000, 0.357220740000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.357220740000000, 0.642779260000000, 0.250000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.119962273832261, -0.139405046529041, 0.000000000000000 ] # a* - [ 0.119962273832261, 0.139405046529041, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152935686997039 ] # c*unit_cell: lattice: - [ 8.335954030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.173341460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.538696230000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.653958180000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.346041820000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.146922830000000, 0.258176470000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.853077170000000, 0.741823530000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.853077170000000, 0.258176470000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - 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symbol: Pb # 33 coordinates: [ 0.000000000000000, 0.357220740000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.000000000000000, 0.642779260000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.500000000000000, 0.857220740000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.500000000000000, 0.142779260000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 34supercell: lattice: - [ 8.335954030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.346682919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.077392460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.653958180000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.653958180000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.653958180000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - 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