# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4269903-6d3f-41cd-9dab-d33c23be64a5/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 RbPb / I4_1/acd (142) / materials id 21525](https://mdr.nims.go.jp/datasets/688b6abb-88e0-41fa-ab98-c98eb0ac4cb0) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"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: - [ -5.898995305000000, 5.898995305000000, 9.688911494999999 ] # a - [ 5.898995305000000, -5.898995305000000, 9.688911494999999 ] # b - [ 5.898995305000000, 5.898995305000000, -9.688911494999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.125000000000000, 0.239461520000000, 0.614461520000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.989461520000000, 0.875000000000000, 0.614461520000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.260538480000000, 0.375000000000000, 0.385538480000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.625000000000000, 0.510538480000000, 0.385538480000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.625000000000000, 0.010538480000000, 0.885538480000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.760538480000000, 0.375000000000000, 0.885538480000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.489461520000000, 0.875000000000000, 0.114461520000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.125000000000000, 0.739461520000000, 0.114461520000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.628832300000000, 0.628832300000000, 0.757664600000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.378832300000000, 0.121167700000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.621167700000000, 0.878832300000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.871167700000000, 0.871167700000000, 0.242335400000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.121167700000000, 0.621167700000000, 0.742335400000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.371167700000000, 0.128832300000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.128832300000000, 0.371167700000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.878832300000000, 0.378832300000000, 0.257664600000000 ] mass: 85.467800 - symbol: Pb # 17 coordinates: [ 0.941204950000000, 0.117893970000000, 0.944797440000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.867893970000000, 0.423096530000000, 0.676689020000000 ] mass: 207.200000 - 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symbol: Pb # 56 coordinates: [ 0.939256770000000, 0.115945790000000, 0.057150740000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 57 coordinates: [ 0.439256770000000, 0.115945790000000, 0.692849260000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 58 coordinates: [ 0.884054210000000, 0.939256770000000, 0.942849260000000 ] mass: 207.200000 reduced_to: 42 - symbol: Pb # 59 coordinates: [ 0.115945790000000, 0.060743230000000, 0.942849260000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 60 coordinates: [ 0.439256770000000, 0.384054210000000, 0.057150740000000 ] mass: 207.200000 reduced_to: 44 - symbol: Pb # 61 coordinates: [ 0.560743230000000, 0.615945790000000, 0.057150740000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 62 coordinates: [ 0.115945790000000, 0.439256770000000, 0.807150740000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 63 coordinates: [ 0.884054210000000, 0.560743230000000, 0.807150740000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 64 coordinates: [ 0.560743230000000, 0.884054210000000, 0.692849260000000 ] mass: 207.200000 reduced_to: 48supercell: lattice: - [ 11.797990609999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.797990609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.377822989999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.864461520000000, 0.750000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.364461520000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.750000000000000, 0.635538480000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.135538480000000, 0.250000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.635538480000000, 0.250000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.135538480000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.864461520000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 7 - 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symbol: Pb # 35 coordinates: [ 0.884054210000000, 0.439256770000000, 0.307150740000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.560743230000000, 0.115945790000000, 0.192849260000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 37 coordinates: [ 0.439256770000000, 0.884054210000000, 0.192849260000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.884054210000000, 0.060743230000000, 0.442849260000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 39 coordinates: [ 0.115945790000000, 0.939256770000000, 0.442849260000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.439256770000000, 0.615945790000000, 0.557150740000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.939256770000000, 0.615945790000000, 0.192849260000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.384054210000000, 0.439256770000000, 0.442849260000000 ] mass: 207.200000 reduced_to: 42 - symbol: Pb # 43 coordinates: [ 0.615945790000000, 0.560743230000000, 0.442849260000000 ] mass: 207.200000 reduced_to: 43 - 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