# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0ee7e24-35b7-4282-809e-18fa94eaabb7/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 K2In3CuSe6 / C2/c (15) / materials id 21713](https://mdr.nims.go.jp/datasets/ac34812e-bdda-4176-a406-5ccd9b09c9cc) ## 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: - [ 5.724517970000000, -5.726658490000000, -0.014645795000000 ] # a - [ 5.724517970000000, 5.726658490000000, -0.014645795000000 ] # b - [ -2.892675130000000, 0.000000000000000, 21.231671830000000 ] # c points: - symbol: K # 1 coordinates: [ 0.728821890000000, 0.393056130000000, 0.581022390000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.606943870000000, 0.271178110000000, 0.918977610000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.271178110000000, 0.606943870000000, 0.418977610000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.393056130000000, 0.728821890000000, 0.081022390000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.810785420000000, 0.893528020000000, 0.580943020000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.106471980000000, 0.189214580000000, 0.919056980000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.189214580000000, 0.106471980000000, 0.419056980000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.893528020000000, 0.810785420000000, 0.080943020000000 ] mass: 39.098300 - symbol: Cu # 9 coordinates: [ 0.063222900000000, 0.436631520000000, 0.749989220000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.563368480000000, 0.936777100000000, 0.750010780000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.936777100000000, 0.563368480000000, 0.250010780000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.436631520000000, 0.063222900000000, 0.249989220000000 ] mass: 63.546000 - symbol: Se # 13 coordinates: [ 0.184330730000000, 0.023327710000000, 0.180198530000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.976672290000000, 0.815669270000000, 0.319801470000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.815669270000000, 0.976672290000000, 0.819801470000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.023327710000000, 0.184330730000000, 0.680198530000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.153284200000000, 0.567818060000000, 0.180294270000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.432181940000000, 0.846715800000000, 0.319705730000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.846715800000000, 0.432181940000000, 0.819705730000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.567818060000000, 0.153284200000000, 0.680294270000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.977379320000000, 0.347673380000000, 0.318756520000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.652326620000000, 0.022620680000000, 0.181243480000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.022620680000000, 0.652326620000000, 0.681243480000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.347673380000000, 0.977379320000000, 0.818756520000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.882089070000000, 0.232012770000000, 0.041229650000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.767987230000000, 0.117910930000000, 0.458770350000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.117910930000000, 0.767987230000000, 0.958770350000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.232012770000000, 0.882089070000000, 0.541229650000000 ] mass: 78.960000 - 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[ 0.087374054582110, -0.087310951207080, 0.011904138153634 ] # a* - [ 0.087374054582110, 0.087310951207080, 0.011904138153634 ] # b* - [ 0.000120542791164, 0.000000000000000, 0.047115870061661 ] # c*unit_cell: lattice: - [ 11.449035940000000, 0.000000000000000, -0.029291590000000 ] # a - [ 0.000000000000000, 11.453316980000000, 0.000000000000000 ] # b - [ -2.892675130000000, 0.000000000000000, 21.231671830000000 ] # c points: - symbol: K # 1 coordinates: [ 0.560939010000000, 0.832117120000000, 0.581022390000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.439060990000000, 0.832117120000000, 0.918977610000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.439060990000000, 0.167882880000000, 0.418977610000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.560939010000000, 0.167882880000000, 0.081022390000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.852156720000000, 0.041371300000000, 0.580943020000000 ] mass: 39.098300 reduced_to: 5 - 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symbol: K # 15 coordinates: [ 0.647843280000000, 0.458628700000000, 0.419056980000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 16 coordinates: [ 0.352156720000000, 0.458628700000000, 0.080943020000000 ] mass: 39.098300 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.249927210000000, 0.186704310000000, 0.749989220000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.750072790000000, 0.186704310000000, 0.750010780000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.750072790000000, 0.813295690000000, 0.250010780000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.249927210000000, 0.813295690000000, 0.249989220000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.749927210000000, 0.686704310000000, 0.749989220000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.250072790000000, 0.686704310000000, 0.750010780000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.250072790000000, 0.313295690000000, 0.250010780000000 ] mass: 63.546000 reduced_to: 19 - 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symbol: In # 96 coordinates: [ 0.000000000000000, 0.063958110000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 84supercell: lattice: - [ 11.449035940000000, 0.000000000000000, -0.029291590000000 ] # a - [ 0.000000000000000, 11.453316980000000, 0.000000000000000 ] # b - [ -2.892675130000000, 0.000000000000000, 21.231671830000000 ] # c points: - symbol: K # 1 coordinates: [ 0.560939010000000, 0.832117120000000, 0.581022390000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.439060990000000, 0.832117120000000, 0.918977610000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.439060990000000, 0.167882880000000, 0.418977610000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.560939010000000, 0.167882880000000, 0.081022390000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.852156720000000, 0.041371300000000, 0.580943020000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.147843280000000, 0.041371300000000, 0.919056980000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.147843280000000, 0.958628700000000, 0.419056980000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.852156720000000, 0.958628700000000, 0.080943020000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.060939010000000, 0.332117120000000, 0.581022390000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.939060990000000, 0.332117120000000, 0.918977610000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.939060990000000, 0.667882880000000, 0.418977610000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.060939010000000, 0.667882880000000, 0.081022390000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 13 coordinates: [ 0.352156720000000, 0.541371300000000, 0.580943020000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.647843280000000, 0.541371300000000, 0.919056980000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 15 coordinates: [ 0.647843280000000, 0.458628700000000, 0.419056980000000 ] mass: 39.098300 reduced_to: 7 - 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