# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df3404d1-654b-4d1c-b75c-13c2482b329c/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 TiBeIr2 / Fm-3m (225) / materials id 866154](https://mdr.nims.go.jp/datasets/e00a5ba3-a3e8-4fc8-98bc-8a42eb1df9ec) ## 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, 2.945542615000000, 2.945542615000000 ] # a - [ 2.945542615000000, 0.000000000000000, 2.945542615000000 ] # b - [ 2.945542615000000, 2.945542615000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: Ir # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 - symbol: Ir # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ -0.169748010928031, 0.169748010928031, 0.169748010928031 ] # a* - [ 0.169748010928031, -0.169748010928031, 0.169748010928031 ] # b* - [ 0.169748010928031, 0.169748010928031, -0.169748010928031 ] # c*unit_cell: lattice: - [ 5.891085230000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 5.891085230000000, -0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 5.891085230000000 ] # 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: Be # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Ir # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 10supercell: lattice: - [ 11.782170460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.782170460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.782170460000000 ] # 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: Be # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - 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