# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae17ab72-7f35-42f0-9f89-95cad35aa918/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 K6MnSe4 / P6_3mc (186) / materials id 18481](https://mdr.nims.go.jp/datasets/5574e3fe-8e49-47fb-8270-39abd298647a) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.139802619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.069901310000000, 8.781326660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.851172940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.139774390000000, 0.860225610000000, 0.546344130000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.279548770000000, 0.139774390000000, 0.046344130000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.860225610000000, 0.720451230000000, 0.046344130000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.139774390000000, 0.279548770000000, 0.546344130000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.720451230000000, 0.860225610000000, 0.546344130000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.860225610000000, 0.139774390000000, 0.046344130000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.528745820000000, 0.471254180000000, 0.364580280000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.057491620000000, 0.528745820000000, 0.864580280000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.471254180000000, 0.942508380000000, 0.864580280000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.528745820000000, 0.057491620000000, 0.364580280000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.942508380000000, 0.471254180000000, 0.364580280000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.471254180000000, 0.528745820000000, 0.864580280000000 ] mass: 39.098300 - symbol: Mn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.251990350000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751990350000000 ] mass: 54.938045 - symbol: Se # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.550570570000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050570570000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.206773580000000, 0.793226420000000, 0.159121950000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.413547150000000, 0.206773580000000, 0.659121950000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.793226420000000, 0.586452850000000, 0.659121950000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.206773580000000, 0.413547150000000, 0.159121950000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.586452850000000, 0.793226420000000, 0.159121950000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.793226420000000, 0.206773580000000, 0.659121950000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.098621249098831, 0.056939004703875, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113878009407749, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127369503594198 ] # c*unit_cell: lattice: - [ 10.139802619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.069901310000000, 8.781326660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.851172940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.139774390000000, 0.860225610000000, 0.546344130000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.279548770000000, 0.139774390000000, 0.046344130000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.860225610000000, 0.720451230000000, 0.046344130000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.139774390000000, 0.279548770000000, 0.546344130000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.720451230000000, 0.860225610000000, 0.546344130000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.860225610000000, 0.139774390000000, 0.046344130000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.528745820000000, 0.471254180000000, 0.364580280000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.057491620000000, 0.528745820000000, 0.864580280000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.471254180000000, 0.942508380000000, 0.864580280000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.528745820000000, 0.057491620000000, 0.364580280000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.942508380000000, 0.471254180000000, 0.364580280000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.471254180000000, 0.528745820000000, 0.864580280000000 ] mass: 39.098300 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.251990350000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751990350000000 ] mass: 54.938045 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.550570570000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050570570000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.206773580000000, 0.793226420000000, 0.159121950000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.413547150000000, 0.206773580000000, 0.659121950000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.793226420000000, 0.586452850000000, 0.659121950000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.206773580000000, 0.413547150000000, 0.159121950000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.586452850000000, 0.793226420000000, 0.159121950000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.793226420000000, 0.206773580000000, 0.659121950000000 ] mass: 78.960000 reduced_to: 22supercell: lattice: - [ 10.139802619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.069901310000000, 8.781326660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.702345879999999 ] # c points: - symbol: K # 1 coordinates: [ 0.139774390000000, 0.860225610000000, 0.273172065000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.139774390000000, 0.860225610000000, 0.773172065000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.279548770000000, 0.139774390000000, 0.023172065000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.279548770000000, 0.139774390000000, 0.523172065000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.860225610000000, 0.720451230000000, 0.023172065000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.860225610000000, 0.720451230000000, 0.523172065000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.139774390000000, 0.279548770000000, 0.273172065000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.139774390000000, 0.279548770000000, 0.773172065000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.720451230000000, 0.860225610000000, 0.273172065000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.720451230000000, 0.860225610000000, 0.773172065000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.860225610000000, 0.139774390000000, 0.023172065000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.860225610000000, 0.139774390000000, 0.523172065000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.528745820000000, 0.471254180000000, 0.182290140000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.528745820000000, 0.471254180000000, 0.682290140000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.057491620000000, 0.528745820000000, 0.432290140000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.057491620000000, 0.528745820000000, 0.932290140000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.471254180000000, 0.942508380000000, 0.432290140000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.471254180000000, 0.942508380000000, 0.932290140000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.528745820000000, 0.057491620000000, 0.182290140000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.528745820000000, 0.057491620000000, 0.682290140000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.942508380000000, 0.471254180000000, 0.182290140000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.942508380000000, 0.471254180000000, 0.682290140000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.471254180000000, 0.528745820000000, 0.432290140000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.471254180000000, 0.528745820000000, 0.932290140000000 ] mass: 39.098300 reduced_to: 23 - symbol: Mn # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125995175000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625995175000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375995175000000 ] mass: 54.938045 reduced_to: 27 - symbol: Mn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875995175000000 ] mass: 54.938045 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.275285285000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775285285000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.025285285000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.525285285000000 ] mass: 78.960000 reduced_to: 31 - 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