# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b033df67-fe33-4c67-b40b-737bdc659cff/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 Si(AgO)4 / P4_2/n (86) / materials id 556164](https://mdr.nims.go.jp/datasets/b99eedcf-6903-467b-9381-50ab84b2c0f2) ## 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: "P4_2/n" number: 86 Hall_symbol: "P 4n -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.401077620000000, -0.000000030000000, 0.000000000000000 ] # a - [ 0.000000030000000, 7.401077620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.625715070000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Ag # 3 coordinates: [ 0.890532970000000, 0.328770270000000, 0.956180390000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.390532970000000, 0.828770270000000, 0.543819610000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.609467030000000, 0.171229730000000, 0.543819610000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.171229730000000, 0.390532970000000, 0.456180390000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.828770270000000, 0.609467030000000, 0.456180390000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.328770270000000, 0.109467030000000, 0.043819610000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.109467030000000, 0.671229730000000, 0.956180390000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.671229730000000, 0.890532970000000, 0.043819610000000 ] mass: 107.868200 - symbol: O # 11 coordinates: [ 0.328349220000000, 0.565703280000000, 0.201125950000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.065703280000000, 0.171650780000000, 0.701125950000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.565703280000000, 0.671650780000000, 0.798874050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.171650780000000, 0.934296720000000, 0.298874050000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.934296720000000, 0.828349220000000, 0.701125950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.671650780000000, 0.434296720000000, 0.201125950000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.434296720000000, 0.328349220000000, 0.798874050000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.828349220000000, 0.065703280000000, 0.298874050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.135115459037707, -0.000000000547686, 0.000000000000000 ] # a* - [ 0.000000000547686, 0.135115459037707, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.216182792253134 ] # c*unit_cell: lattice: - [ 7.401077620000000, -0.000000030000000, 0.000000000000000 ] # a - [ 0.000000030000000, 7.401077620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.625715070000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.890532970000000, 0.328770270000000, 0.956180390000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.390532970000000, 0.828770270000000, 0.543819610000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.609467030000000, 0.171229730000000, 0.543819610000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.171229730000000, 0.390532970000000, 0.456180390000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.828770270000000, 0.609467030000000, 0.456180390000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.328770270000000, 0.109467030000000, 0.043819610000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.109467030000000, 0.671229730000000, 0.956180390000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.671229730000000, 0.890532970000000, 0.043819610000000 ] mass: 107.868200 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.328349220000000, 0.565703280000000, 0.201125950000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.065703280000000, 0.171650780000000, 0.701125950000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.565703280000000, 0.671650780000000, 0.798874050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.171650780000000, 0.934296720000000, 0.298874050000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.934296720000000, 0.828349220000000, 0.701125950000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.671650780000000, 0.434296720000000, 0.201125950000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.434296720000000, 0.328349220000000, 0.798874050000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.828349220000000, 0.065703280000000, 0.298874050000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 14.802155239999999, -0.000000060000000, 0.000000000000000 ] # a - [ 0.000000060000000, 14.802155239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.251430140000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Ag # 17 coordinates: [ 0.445266485000000, 0.164385135000000, 0.478090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.945266485000000, 0.164385135000000, 0.478090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.445266485000000, 0.664385135000000, 0.478090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.945266485000000, 0.664385135000000, 0.478090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.445266485000000, 0.164385135000000, 0.978090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.945266485000000, 0.164385135000000, 0.978090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.445266485000000, 0.664385135000000, 0.978090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.945266485000000, 0.664385135000000, 0.978090195000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 25 coordinates: [ 0.195266485000000, 0.414385135000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.695266485000000, 0.414385135000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.195266485000000, 0.914385135000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.695266485000000, 0.914385135000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.195266485000000, 0.414385135000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.695266485000000, 0.414385135000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.195266485000000, 0.914385135000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.695266485000000, 0.914385135000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 33 coordinates: [ 0.304733515000000, 0.085614865000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.804733515000000, 0.085614865000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.304733515000000, 0.585614865000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.804733515000000, 0.585614865000000, 0.271909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.304733515000000, 0.085614865000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.804733515000000, 0.085614865000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.304733515000000, 0.585614865000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.804733515000000, 0.585614865000000, 0.771909805000000 ] mass: 107.868200 reduced_to: 33 - 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symbol: Ag # 50 coordinates: [ 0.914385135000000, 0.304733515000000, 0.228090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.414385135000000, 0.804733515000000, 0.228090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.914385135000000, 0.804733515000000, 0.228090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.414385135000000, 0.304733515000000, 0.728090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 54 coordinates: [ 0.914385135000000, 0.304733515000000, 0.728090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 55 coordinates: [ 0.414385135000000, 0.804733515000000, 0.728090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 56 coordinates: [ 0.914385135000000, 0.804733515000000, 0.728090195000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 57 coordinates: [ 0.164385135000000, 0.054733515000000, 0.021909805000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.664385135000000, 0.054733515000000, 0.021909805000000 ] mass: 107.868200 reduced_to: 57 - 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symbol: O # 113 coordinates: [ 0.467148360000000, 0.414174610000000, 0.350562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.967148360000000, 0.414174610000000, 0.350562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.467148360000000, 0.914174610000000, 0.350562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.967148360000000, 0.914174610000000, 0.350562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.467148360000000, 0.414174610000000, 0.850562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.967148360000000, 0.414174610000000, 0.850562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.467148360000000, 0.914174610000000, 0.850562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.967148360000000, 0.914174610000000, 0.850562975000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.335825390000000, 0.217148360000000, 0.100562975000000 ] mass: 15.999400 reduced_to: 121 - 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