# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fce15f1-4c43-4053-8de2-24504340a656/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 SiO2 / I4/mmm (139) / materials id 555211](https://mdr.nims.go.jp/datasets/fd9a07c2-5998-4b29-a530-67fb3e075ee9) ## 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/mmm" number: 139 Hall_symbol: "-I 4 2"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: - [ -7.104093965000000, 7.104093965000000, 5.164075725000000 ] # a - [ 7.104093965000000, -7.104093965000000, 5.164075725000000 ] # b - [ 7.104093965000000, 7.104093965000000, -5.164075725000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.140283950000000, 0.640283950000000, 0.280567900000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.640283950000000, 0.140283950000000, 0.280567900000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.111316560000000, 0.733724580000000, 0.845041140000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.266275420000000, 0.111316560000000, 0.377591980000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.359716050000000, 0.640283950000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.859716050000000, 0.359716050000000, 0.719432100000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.733724580000000, 0.111316560000000, 0.845041140000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.888683440000000, 0.266275420000000, 0.154958860000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.111316560000000, 0.266275420000000, 0.377591980000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.359716050000000, 0.859716050000000, 0.719432100000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.859716050000000, 0.140283950000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.733724580000000, 0.888683440000000, 0.622408020000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.266275420000000, 0.888683440000000, 0.154958860000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.140283950000000, 0.859716050000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.640283950000000, 0.359716050000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.888683440000000, 0.733724580000000, 0.622408020000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.757459200000000, 0.000000000000000, 0.757459200000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.011872310000000, 0.546190910000000, 0.813192620000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.287315250000000, 0.660535900000000, 0.373220650000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.712684750000000, 0.339464100000000, 0.626779350000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.198679690000000, 0.732998290000000, 0.186807380000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.167902310000000, 0.832097690000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.453809090000000, 0.267001710000000, 0.465681400000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.732998290000000, 0.198679690000000, 0.186807380000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.712684750000000, 0.085905400000000, 0.373220650000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.546190910000000, 0.011872310000000, 0.813192620000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.801320310000000, 0.988127690000000, 0.534318600000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.267001710000000, 0.801320310000000, 0.813192620000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.757459200000000, 0.757459200000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.242540800000000, 0.000000000000000, 0.242540800000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.339464100000000, 0.712684750000000, 0.626779350000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.453809090000000, 0.988127690000000, 0.186807380000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.914094600000000, 0.287315250000000, 0.626779350000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.832097690000000, 0.167902310000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.988127690000000, 0.801320310000000, 0.534318600000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.011872310000000, 0.198679690000000, 0.465681400000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.242540800000000, 0.242540800000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.167902310000000, 0.167902310000000, 0.335804620000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.988127690000000, 0.453809090000000, 0.186807380000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.660535900000000, 0.287315250000000, 0.373220650000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.546190910000000, 0.732998290000000, 0.534318600000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.267001710000000, 0.453809090000000, 0.465681400000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.198679690000000, 0.011872310000000, 0.465681400000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.801320310000000, 0.267001710000000, 0.813192620000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.732998290000000, 0.546190910000000, 0.534318600000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.832097690000000, 0.832097690000000, 0.664195380000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.287315250000000, 0.914094600000000, 0.626779350000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.085905400000000, 0.712684750000000, 0.373220650000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.070381951936921, 0.096822747501442 ] # a* - [ 0.070381951936921, 0.000000000000000, 0.096822747501442 ] # b* - [ 0.070381951936921, 0.070381951936921, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.208187929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.208187929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.328151450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.890283950000000, 0.390283950000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.890283950000000, 0.390283950000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.233724580000000, 0.611316560000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.111316560000000, 0.266275420000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.890283950000000, 0.609716050000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.109716050000000, 0.609716050000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.111316560000000, 0.733724580000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.766275420000000, 0.388683440000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.766275420000000, 0.611316560000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.109716050000000, 0.609716050000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.890283950000000, 0.609716050000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.888683440000000, 0.733724580000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.888683440000000, 0.266275420000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.109716050000000, 0.390283950000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.109716050000000, 0.390283950000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.233724580000000, 0.388683440000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.390283950000000, 0.890283950000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.390283950000000, 0.890283950000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.733724580000000, 0.111316560000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.611316560000000, 0.766275420000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.390283950000000, 0.109716050000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.609716050000000, 0.109716050000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.611316560000000, 0.233724580000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.266275420000000, 0.888683440000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.266275420000000, 0.111316560000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.609716050000000, 0.109716050000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 27 coordinates: [ 0.390283950000000, 0.109716050000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.388683440000000, 0.233724580000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 29 coordinates: [ 0.388683440000000, 0.766275420000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.609716050000000, 0.890283950000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 31 coordinates: [ 0.609716050000000, 0.890283950000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.733724580000000, 0.888683440000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.757459200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.173755610000000, 0.639437010000000, 0.372435300000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.873220650000000, 0.500000000000000, 0.787315250000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.126779350000000, 0.500000000000000, 0.212684750000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.860562990000000, 0.326244390000000, 0.872435300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.832097690000000, 0.167902310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.139437010000000, 0.326244390000000, 0.127564700000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.826244390000000, 0.360562990000000, 0.372435300000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.873220650000000, 0.500000000000000, 0.212684750000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 78 coordinates: [ 0.500000000000000, 0.742540800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.500000000000000, 0.126779350000000, 0.212684750000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.360562990000000, 0.826244390000000, 0.627564700000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.500000000000000, 0.126779350000000, 0.787315250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.167902310000000, 0.832097690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 83 coordinates: [ 0.673755610000000, 0.860562990000000, 0.127564700000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.326244390000000, 0.139437010000000, 0.872435300000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 85 coordinates: [ 0.242540800000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.667902310000000, 0.667902310000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 87 coordinates: [ 0.326244390000000, 0.860562990000000, 0.127564700000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.873220650000000, 0.787315250000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.360562990000000, 0.173755610000000, 0.372435300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.326244390000000, 0.139437010000000, 0.127564700000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.639437010000000, 0.826244390000000, 0.372435300000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.639437010000000, 0.173755610000000, 0.627564700000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.673755610000000, 0.860562990000000, 0.872435300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.832097690000000, 0.832097690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.626779350000000, 0.000000000000000, 0.287315250000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.873220650000000, 0.212684750000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 14.208187929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.208187929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.328151450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.890283950000000, 0.390283950000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.890283950000000, 0.390283950000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.233724580000000, 0.611316560000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.111316560000000, 0.266275420000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.890283950000000, 0.609716050000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.109716050000000, 0.609716050000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.111316560000000, 0.733724580000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.766275420000000, 0.388683440000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.766275420000000, 0.611316560000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.109716050000000, 0.609716050000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.890283950000000, 0.609716050000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.888683440000000, 0.733724580000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.888683440000000, 0.266275420000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.109716050000000, 0.390283950000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.109716050000000, 0.390283950000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 15 - 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