# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4743d195-e055-49ab-9905-f18bdd8e43e8/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 Rb2Al2Sb2O7 / P-3m1 (164) / materials id 556275](https://mdr.nims.go.jp/datasets/389885f2-98a4-4a87-a914-ace78f090da4) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.691779410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.845889710000000, 4.929225560000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.167964110000000, 0.832035890000000, 0.718953000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.832035890000000, 0.664071780000000, 0.281047000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.832035890000000, 0.167964110000000, 0.281047000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.175691981007395, 0.101435812744276, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.202871625132123, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118634448030832 ] # c*unit_cell: lattice: - [ 5.691779410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.845889710000000, 4.929225560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.429254880000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407133380000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592866620000000 ] mass: 85.467800 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796086260000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203913740000000 ] mass: 26.981539 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.151306560000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.848693440000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.167964110000000, 0.335928220000000, 0.718953000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.335928220000000, 0.167964110000000, 0.281047000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.664071780000000, 0.832035890000000, 0.718953000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.167964110000000, 0.832035890000000, 0.718953000000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: Rb # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.796433310000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.796433310000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.796433310000000 ] mass: 85.467800 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398043130000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.398043130000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.398043130000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.398043130000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898043130000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.898043130000000 ] mass: 26.981539 reduced_to: 17 - 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symbol: Sb # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.424346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.424346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.424346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.424346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.924346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.924346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.924346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.924346720000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.083982055000000, 0.167964110000000, 0.359476500000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 59 coordinates: [ 0.167964110000000, 0.583982055000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.667964110000000, 0.583982055000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.167964110000000, 0.083982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.667964110000000, 0.083982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.167964110000000, 0.583982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.667964110000000, 0.583982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.332035890000000, 0.416017945000000, 0.359476500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.832035890000000, 0.416017945000000, 0.359476500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.332035890000000, 0.916017945000000, 0.359476500000000 ] mass: 15.999400 reduced_to: 65 - 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symbol: O # 77 coordinates: [ 0.083982055000000, 0.416017945000000, 0.859476500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.583982055000000, 0.416017945000000, 0.859476500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.083982055000000, 0.916017945000000, 0.859476500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.583982055000000, 0.916017945000000, 0.859476500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.416017945000000, 0.332035890000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.916017945000000, 0.332035890000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.416017945000000, 0.832035890000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.916017945000000, 0.832035890000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.416017945000000, 0.332035890000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.916017945000000, 0.332035890000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.416017945000000, 0.832035890000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.916017945000000, 0.832035890000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.416017945000000, 0.083982055000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.916017945000000, 0.083982055000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.416017945000000, 0.583982055000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.916017945000000, 0.583982055000000, 0.140523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.416017945000000, 0.083982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.916017945000000, 0.083982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.416017945000000, 0.583982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.916017945000000, 0.583982055000000, 0.640523500000000 ] mass: 15.999400 reduced_to: 97born_effective_charge:- # 1 (Rb) - [ 1.197646400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.197646400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.399075060000000 ]- # 2 (Rb) - [ 1.197646400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.197646400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.399075060000000 ]- # 3 (Al) - [ 3.074408030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.074408030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.897009920000000 ]- # 4 (Al) - [ 3.074408030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.074408030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.897009920000000 ]- # 5 (Sb) - [ 2.604019530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.604019530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.914953980000000 ]- # 6 (Sb) - [ 2.604019530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.604019530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.914953980000000 ]- # 7 (O) - [ -1.169100030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.833452710000000, -0.441313160000000 ] - [ -0.000000000000000, -0.163663760000000, -1.401359410000000 ]- # 8 (O) - [ -2.417364539999999, -0.720685849339406, 0.382188407445040 ] - [ -0.720685852397307, -1.585188200000000, 0.220656580387676 ] - [ 0.141736973890557, 0.081831879856228, -1.401359410000000 ]- # 9 (O) - [ -2.417364539999999, -0.720685849339406, 0.382188407445040 ] - [ -0.720685852397307, -1.585188200000000, 0.220656580387676 ] - [ 0.141736973890557, 0.081831879856228, -1.401359410000000 ]- # 10 (O) - [ -2.417364539999999, 0.720685851871780, -0.382188407445040 ] - [ 0.720685849864932, -1.585188200000000, 0.220656579612324 ] - [ -0.141736973890557, 0.081831880143772, -1.401359410000000 ]- # 11 (O) - [ -1.169100030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.833452710000000, -0.441313160000000 ] - [ -0.000000000000000, -0.163663760000000, -1.401359410000000 ]- # 12 (O) - [ -1.744489710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.744489710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.013921460000000 ]- # 13 (O) - [ -2.417364539999999, 0.720685851871780, -0.382188407445040 ] - [ 0.720685849864932, -1.585188200000000, 0.220656579612324 ] - [ -0.141736973890557, 0.081831880143772, -1.401359410000000 ]dielectric_constant: - [ 3.322265850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.322265850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.933719990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0237859500000000, 0.0000221000000000, 0.0000999900000000 ] - 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