# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24dff055-aa29-467f-b520-e27aa1887d4e/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 Sr4LiCu(CO5)2 / I-42m (121) / materials id 753353](https://mdr.nims.go.jp/datasets/f0a16347-42e1-49b7-a003-c47b66d4b3e0) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.732129960000000, 0.732129960000000, 0.470766540000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.267870040000000, 0.738636580000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.134416410000000, 0.425539330000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.147648830000000, 0.147648830000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.425539330000000, 0.134416410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.261363420000000, 0.261363420000000, 0.529233460000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.738636580000000, 0.267870040000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.865583590000000, 0.865583590000000, 0.291122920000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.852351170000000, 0.852351170000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.574460670000000, 0.574460670000000, 0.708877080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.182178274069775, 0.068623441077257 ] # a* - [ 0.182178274069775, 0.000000000000000, 0.068623441077257 ] # b* - [ 0.182178274069775, 0.182178274069775, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.489128740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.489128740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.572280030000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 1 - 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symbol: O # 33 coordinates: [ 0.764616730000000, 0.235383270000000, 0.503253310000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 34 coordinates: [ 0.145561460000000, 0.145561460000000, 0.720022130000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852351170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.854438540000000, 0.854438540000000, 0.720022130000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.978257480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.978257480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.572280030000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.386121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.113878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.886121860000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.613878140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - 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