# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19a4131d-a1b9-4306-b7c6-ba391c0d9ecd/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 TiSiRu2 / Fm-3m (225) / materials id 865681](https://mdr.nims.go.jp/datasets/a9b5a231-3096-4420-80db-c16c19515ee2) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.965178210000000, 2.965178210000000 ] # a - [ 2.965178210000000, 0.000000000000000, 2.965178210000000 ] # b - [ 2.965178210000000, 2.965178210000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Ru # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 101.070000 - symbol: Ru # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ -0.168623929015046, 0.168623929015046, 0.168623929015046 ] # a* - [ 0.168623929015046, -0.168623929015046, 0.168623929015046 ] # b* - [ 0.168623929015046, 0.168623929015046, -0.168623929015046 ] # c*unit_cell: lattice: - [ 5.930356420000000, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.930356420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.930356420000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Ru # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 9 - symbol: Ru # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 10 - symbol: Ru # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 9 - symbol: Ru # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 10 - symbol: Ru # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 9 - symbol: Ru # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 10 - symbol: Ru # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 9 - symbol: Ru # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 10supercell: lattice: - [ 11.860712840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.860712840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.860712840000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Ru # 65 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 66 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 67 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 68 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 69 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 70 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 71 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 72 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 73 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 74 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 75 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 76 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 77 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 78 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 79 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 80 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 81 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 82 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 83 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 84 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 85 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 86 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 87 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 88 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 73 - 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symbol: Ru # 108 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 109 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 110 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 111 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 112 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 113 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 114 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 115 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 116 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 117 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 118 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 119 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 120 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 121 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 122 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 123 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 124 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 125 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 73 - 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