# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1abe704e-05d4-44b4-bbf6-a3ac60992d3e/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 KLaGeS4 / P2_1 (4) / materials id 559043](https://mdr.nims.go.jp/datasets/1cd6dca1-9a99-4c0d-a7f4-e18451aabf48) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.620121340000000, 0.000000000000000, -0.008866460000000 ] # a - [ 0.000000000000000, 6.681134290000000, 0.000000000000000 ] # b - 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symbol: S # 11 coordinates: [ 0.084185450000000, 0.028246380000000, 0.842956760000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.517217450000000, 0.254965920000000, 0.285577360000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.477241000000000, 0.768063130000000, 0.271036480000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.086478890000000, 0.074667900000000, 0.428695460000000 ] mass: 32.065000 reduced_to: 14supercell: lattice: - [ 13.240242680000000, 0.000000000000000, -0.017732920000000 ] # a - [ 0.000000000000000, 13.362268580000000, 0.000000000000000 ] # b - [ -5.217089960000000, 0.000000000000000, 16.641066020000000 ] # c points: - symbol: K # 1 coordinates: [ 0.116757505000000, 0.256049960000000, 0.467523580000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.616757505000000, 0.256049960000000, 0.467523580000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.116757505000000, 0.756049960000000, 0.467523580000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: S # 94 coordinates: [ 0.758608725000000, 0.127482960000000, 0.642788680000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.258608725000000, 0.627482960000000, 0.642788680000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.758608725000000, 0.627482960000000, 0.642788680000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.238620500000000, 0.384031565000000, 0.135518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.738620500000000, 0.384031565000000, 0.135518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.238620500000000, 0.884031565000000, 0.135518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.738620500000000, 0.884031565000000, 0.135518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.238620500000000, 0.384031565000000, 0.635518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.738620500000000, 0.384031565000000, 0.635518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.238620500000000, 0.884031565000000, 0.635518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.738620500000000, 0.884031565000000, 0.635518240000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.043239445000000, 0.037333950000000, 0.214347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.543239445000000, 0.037333950000000, 0.214347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.043239445000000, 0.537333950000000, 0.214347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.543239445000000, 0.537333950000000, 0.214347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.043239445000000, 0.037333950000000, 0.714347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.543239445000000, 0.037333950000000, 0.714347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.043239445000000, 0.537333950000000, 0.714347730000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.543239445000000, 0.537333950000000, 0.714347730000000 ] mass: 32.065000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.184129870000000, -0.000696040000000, -0.015911420000000 ] - [ 0.009959400000000, 1.253448620000000, -0.007406980000000 ] - [ -0.102552020000000, 0.021999590000000, 1.810276250000000 ]- # 2 (K) - [ 1.184129870000000, 0.000696040000000, -0.015911420000000 ] - [ -0.009959400000000, 1.253448620000000, 0.007406980000000 ] - [ -0.102552020000000, -0.021999590000000, 1.810276250000000 ]- # 3 (La) - [ 4.623305950000000, -0.000233550000000, -0.138506810000000 ] - [ -0.000608390000000, 3.849943650000001, -0.063478190000000 ] - [ 0.135346630000000, 0.163945780000000, 2.168617690000000 ]- # 4 (La) - [ 4.623305950000000, 0.000233550000000, -0.138506810000000 ] - [ 0.000608390000000, 3.849943650000001, 0.063478190000000 ] - [ 0.135346630000000, -0.163945780000000, 2.168617690000000 ]- # 5 (Ge) - [ 2.900617680000000, 0.031976460000000, -0.030697610000000 ] - 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