# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4735b667-faaa-49c8-8b1f-5f9ad60bb0ef/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 TiFe2Si / Fm-3m (225) / materials id 866141](https://mdr.nims.go.jp/datasets/12e05191-3110-4d1f-a48a-3e4f0ef1ee69) ## 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, 2.811321890000000, 2.811321890000000 ] # a - [ 2.811321890000000, 0.000000000000000, 2.811321890000000 ] # b - [ 2.811321890000000, 2.811321890000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Fe # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 - symbol: Fe # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.177852277172003, 0.177852277172003, 0.177852277172003 ] # a* - [ 0.177852277172003, -0.177852277172003, 0.177852277172003 ] # b* - [ 0.177852277172003, 0.177852277172003, -0.177852277172003 ] # c*unit_cell: lattice: - [ 5.622643780000000, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.622643780000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.622643780000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Fe # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Fe # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Fe # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Fe # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13supercell: lattice: - [ 11.245287560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.245287560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.245287560000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Fe # 33 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 34 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 35 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 36 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 37 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 38 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 39 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 40 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 41 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 43 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 44 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - 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symbol: Fe # 54 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 55 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 57 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 58 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 59 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 60 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 61 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 62 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 63 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 64 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 65 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 66 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 67 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 68 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 69 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 70 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 71 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - 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symbol: Si # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - 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