# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dca9d57a-0157-43e5-8a10-892295781951/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 K2Ce(Si2O5)3 / C2/c (15) / materials id 557649](https://mdr.nims.go.jp/datasets/7ed84113-0edc-40f1-a2fd-a2366e10b83c) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Si # 9 coordinates: [ 0.372884330000000, 0.436164410000000, 0.726778080000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.627115670000000, 0.563835590000000, 0.273221920000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.098268260000000, 0.573259480000000, 0.856135870000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.745997100000000, 0.805269640000000, 0.122833670000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.436164410000000, 0.372884330000000, 0.226778080000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.901731740000000, 0.426740520000000, 0.143864130000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.563835590000000, 0.627115670000000, 0.773221920000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.573259480000000, 0.098268260000000, 0.356135870000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.194730360000000, 0.254002900000000, 0.377166330000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.426740520000000, 0.901731740000000, 0.643864130000000 ] mass: 28.085500 - 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[ 0.056507729195356, -0.114081532722993, 0.051211249341971 ] # a* - [ 0.056507729195356, 0.114081532722993, 0.051211249341971 ] # b* - [ 0.000075481141094, 0.000000000000000, 0.113371231890753 ] # c*unit_cell: lattice: - [ 17.707378469999998, 0.000000000000000, -0.011789350000000 ] # a - [ 0.000000000000000, 8.765660629999999, 0.000000000000000 ] # b - [ -7.998651500000000, 0.000000000000000, 8.825905219999999 ] # c points: - symbol: K # 1 coordinates: [ 0.922753610000000, 0.173837420000000, 0.000809410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.577246390000000, 0.673837420000000, 0.499190590000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.077246390000000, 0.826162580000000, 0.999190590000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.422753610000000, 0.326162580000000, 0.500809410000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.422753610000000, 0.673837420000000, 0.000809410000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: O # 96 coordinates: [ 0.702281830000000, 0.925439590000000, 0.443608750000000 ] mass: 15.999400 reduced_to: 66supercell: lattice: - [ 17.707378469999998, 0.000000000000000, -0.011789350000000 ] # a - [ 0.000000000000000, 8.765660629999999, 0.000000000000000 ] # b - [ -7.998651500000000, 0.000000000000000, 8.825905219999999 ] # c points: - symbol: K # 1 coordinates: [ 0.922753610000000, 0.173837420000000, 0.000809410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.577246390000000, 0.673837420000000, 0.499190590000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.077246390000000, 0.826162580000000, 0.999190590000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.422753610000000, 0.326162580000000, 0.500809410000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.422753610000000, 0.673837420000000, 0.000809410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.077246390000000, 0.173837420000000, 0.499190590000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.577246390000000, 0.326162580000000, 0.999190590000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.922753610000000, 0.826162580000000, 0.500809410000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ce # 9 coordinates: [ 0.000000000000000, 0.833843550000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 9 - symbol: Ce # 10 coordinates: [ 0.000000000000000, 0.166156450000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 10 - symbol: Ce # 11 coordinates: [ 0.500000000000000, 0.333843550000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 9 - symbol: Ce # 12 coordinates: [ 0.500000000000000, 0.666156450000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.775633370000000, 0.970363730000000, 0.622833670000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.724366630000000, 0.470363730000000, 0.877166330000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.904524370000000, 0.531640040000000, 0.726778080000000 ] mass: 28.085500 reduced_to: 15 - 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