# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27436e32-5262-421f-8ba3-9a59c121fa12/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 Ca3TiBe2Si2(As3O10)2 / P-3c1 (165) / materials id 558370](https://mdr.nims.go.jp/datasets/8207e8df-a83c-4739-8ccf-b690ea9fd2ee) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.297754500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.148877260000000, 7.186066190000000, 0.000000000000000 ] # b - 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symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866678060000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133321940000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.633321940000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366678060000000 ] mass: 9.012182 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.072202430000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572202430000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.927797570000000 ] mass: 28.085500 reduced_to: 15 - 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[ -4.148877260000000, 7.186066190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.280141750000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.592328230000000, 0.592328230000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.592328230000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.407671770000000, 0.407671770000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.407671770000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.407671770000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.592328230000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866678060000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133321940000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.633321940000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366678060000000 ] mass: 9.012182 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.072202430000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572202430000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.927797570000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.427797570000000 ] mass: 28.085500 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.296204840000000, 0.275421400000000, 0.604267290000000 ] mass: 74.921600 reduced_to: 17 - 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