# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00041227-62c6-4eea-9123-d29b082fa8c2/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 Y3SiCuSe7 / P6_3 (173) / materials id 568638](https://mdr.nims.go.jp/datasets/71841e1c-d5ea-4652-8d24-be989c9058a9) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.206441529999999, 0.000000010000000, 0.000000000000000 ] # a - [ -5.103220780000000, 8.839037619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.893128360000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.224916060000000, 0.355534390000000, 0.925690010000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.644465610000000, 0.869381670000000, 0.925690010000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.869381670000000, 0.224916060000000, 0.425690010000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.775083940000000, 0.644465610000000, 0.425690010000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.130618330000000, 0.775083940000000, 0.925690010000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.355534390000000, 0.130618330000000, 0.425690010000000 ] mass: 88.905850 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961358920000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461358920000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.837999930000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.337999930000000 ] mass: 28.085500 - symbol: Se # 11 coordinates: [ 0.835591910000000, 0.738231290000000, 0.946892010000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.420851100000000, 0.901707470000000, 0.181505340000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.261768710000000, 0.097360610000000, 0.946892010000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.164408090000000, 0.261768710000000, 0.446892010000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.480856350000000, 0.579148900000000, 0.181505340000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.738231290000000, 0.902639390000000, 0.446892010000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.579148900000000, 0.098292530000000, 0.681505340000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.720288520000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.901707470000000, 0.480856350000000, 0.681505340000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.220288520000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.902639390000000, 0.164408090000000, 0.946892010000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.097360610000000, 0.835591910000000, 0.446892010000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.098292530000000, 0.519143650000000, 0.181505340000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.519143650000000, 0.420851100000000, 0.681505340000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.097977340730852, 0.056567244385914, 0.000000000000000 ] # a* - [ -0.000000000110846, 0.113134488439289, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169689159799669 ] # c*unit_cell: lattice: - [ 10.206441529999999, 0.000000010000000, 0.000000000000000 ] # a - [ -5.103220780000000, 8.839037619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.893128360000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.224916060000000, 0.355534390000000, 0.925690010000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.644465610000000, 0.869381670000000, 0.925690010000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.869381670000000, 0.224916060000000, 0.425690010000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.775083940000000, 0.644465610000000, 0.425690010000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.130618330000000, 0.775083940000000, 0.925690010000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.355534390000000, 0.130618330000000, 0.425690010000000 ] mass: 88.905850 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961358920000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461358920000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.837999930000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.337999930000000 ] mass: 28.085500 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.835591910000000, 0.738231290000000, 0.946892010000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.420851100000000, 0.901707470000000, 0.181505340000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.261768710000000, 0.097360610000000, 0.946892010000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.164408090000000, 0.261768710000000, 0.446892010000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.480856350000000, 0.579148900000000, 0.181505340000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.738231290000000, 0.902639390000000, 0.446892010000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.579148900000000, 0.098292530000000, 0.681505340000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.720288520000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.901707470000000, 0.480856350000000, 0.681505340000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.220288520000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.902639390000000, 0.164408090000000, 0.946892010000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.097360610000000, 0.835591910000000, 0.446892010000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.098292530000000, 0.519143650000000, 0.181505340000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.519143650000000, 0.420851100000000, 0.681505340000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.206441529999999, 0.000000010000000, 0.000000000000000 ] # a - [ -5.103220780000000, 8.839037619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.786256720000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.224916060000000, 0.355534390000000, 0.462845005000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.224916060000000, 0.355534390000000, 0.962845005000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.644465610000000, 0.869381670000000, 0.462845005000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.644465610000000, 0.869381670000000, 0.962845005000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 5 coordinates: [ 0.869381670000000, 0.224916060000000, 0.212845005000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.869381670000000, 0.224916060000000, 0.712845005000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.775083940000000, 0.644465610000000, 0.212845005000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.775083940000000, 0.644465610000000, 0.712845005000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.130618330000000, 0.775083940000000, 0.462845005000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.130618330000000, 0.775083940000000, 0.962845005000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.355534390000000, 0.130618330000000, 0.212845005000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.355534390000000, 0.130618330000000, 0.712845005000000 ] mass: 88.905850 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.480679460000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.980679460000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230679460000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730679460000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418999965000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918999965000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168999965000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668999965000000 ] mass: 28.085500 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.835591910000000, 0.738231290000000, 0.473446005000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.835591910000000, 0.738231290000000, 0.973446005000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.420851100000000, 0.901707470000000, 0.090752670000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.420851100000000, 0.901707470000000, 0.590752670000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.261768710000000, 0.097360610000000, 0.473446005000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.261768710000000, 0.097360610000000, 0.973446005000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.164408090000000, 0.261768710000000, 0.223446005000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.164408090000000, 0.261768710000000, 0.723446005000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.480856350000000, 0.579148900000000, 0.090752670000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.480856350000000, 0.579148900000000, 0.590752670000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.738231290000000, 0.902639390000000, 0.223446005000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.738231290000000, 0.902639390000000, 0.723446005000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.579148900000000, 0.098292530000000, 0.340752670000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.579148900000000, 0.098292530000000, 0.840752670000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.360144260000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.860144260000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.901707470000000, 0.480856350000000, 0.340752670000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.901707470000000, 0.480856350000000, 0.840752670000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.110144260000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.610144260000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.902639390000000, 0.164408090000000, 0.473446005000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.902639390000000, 0.164408090000000, 0.973446005000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.097360610000000, 0.835591910000000, 0.223446005000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.097360610000000, 0.835591910000000, 0.723446005000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.098292530000000, 0.519143650000000, 0.090752670000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.098292530000000, 0.519143650000000, 0.590752670000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.519143650000000, 0.420851100000000, 0.340752670000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.519143650000000, 0.420851100000000, 0.840752670000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Y) - [ 3.387965330000000, 0.176069410000000, -0.362960960000000 ] - [ 0.024052550000000, 4.810820090000000, 0.518199480000000 ] - [ -0.234308690000000, 0.064340900000000, 3.713380940000000 ]- # 2 (Y) - [ 4.541761750691270, 0.642092121694884, -0.267293433005164 ] - [ 0.490075265693066, 3.657023669308730, -0.573433153054073 ] - [ 0.061433491103110, -0.235087727317372, 3.713380940000001 ]- # 3 (Y) - [ 4.368451049145180, -0.590136243044288, -0.630254393005165 ] - [ -0.742153105490131, 3.830334370854820, -0.055233673054073 ] - [ -0.172875198896890, -0.170746827317372, 3.713380940000001 ]- # 4 (Y) - [ 3.387965330000000, 0.176069410000000, 0.362960960000000 ] - [ 0.024052550000000, 4.810820090000000, -0.518199480000000 ] - [ 0.234308690000000, -0.064340900000000, 3.713380940000001 ]- # 5 (Y) - [ 4.368451049145180, -0.590136243044288, 0.630254393005165 ] - [ -0.742153105490131, 3.830334370854820, 0.055233673054073 ] - [ 0.172875198896890, 0.170746827317372, 3.713380940000001 ]- # 6 (Y) - [ 4.541761750691270, 0.642092121694884, 0.267293433005164 ] - [ 0.490075265693066, 3.657023669308730, 0.573433153054073 ] - [ -0.061433491103110, 0.235087727317372, 3.713380940000001 ]- # 7 (Cu) - [ 0.277998320000000, 0.037786800000000, 0.000000000000000 ] - [ -0.037786800000000, 0.277998320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.312038540000000 ]- # 8 (Cu) - [ 0.277998320041612, 0.037786799834040, 0.000000000000000 ] - [ -0.037786800165960, 0.277998319958388, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.312038540000000 ]- # 9 (Si) - [ 2.498562390000000, -0.208998190000000, 0.000000000000000 ] - [ 0.208998190000000, 2.498562390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026144290000000 ]- # 10 (Si) - [ 2.498562389769842, -0.208998189082078, 0.000000000000000 ] - [ 0.208998190917922, 2.498562390230157, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026144290000001 ]- # 11 (Se) - [ -2.819526530000000, 0.114832900000000, 0.064671670000000 ] - [ 0.270026510000000, -1.534416150000000, 0.126304870000000 ] - [ -0.078226490000000, 0.180186910000000, -2.537391400000000 ]- # 12 (Se) - [ -2.273585420000000, 0.282458970000000, 0.193223190000000 ] - [ 0.234584260000000, -2.185935930000000, -0.115715070000000 ] - [ 0.214699500000000, -0.225401880000000, -1.543823070000000 ]- # 13 (Se) - [ -1.689044732112707, 0.382657459230226, -0.141719060726541 ] - [ 0.537851072198460, -2.664897947887293, -0.007145125812493 ] - [ -0.116933196833116, -0.157839582306659, -2.537391400000000 ]- # 14 (Se) - [ -2.819526530000000, 0.114832900000000, -0.064671670000000 ] - [ 0.270026510000000, -1.534416150000000, -0.126304870000000 ] - [ 0.078226490000000, -0.180186910000000, -2.537391400000000 ]- # 15 (Se) - [ -2.431734588595247, -0.143276793876079, -0.196823785088792 ] - [ -0.191151506243462, -2.027786761404752, -0.109478656632811 ] - [ -0.302553504498135, -0.073234280572385, -1.543823070000000 ]- # 16 (Se) - [ -1.689044732112707, 0.382657459230226, 0.141719060726541 ] - [ 0.537851072198460, -2.664897947887293, 0.007145125812493 ] - [ 0.116933196833116, 0.157839582306659, -2.537391400000000 ]- # 17 (Se) - [ -2.273585420000000, 0.282458970000000, -0.193223190000000 ] - [ 0.234584260000000, -2.185935930000000, 0.115715070000000 ] - [ -0.214699500000000, 0.225401880000000, -1.543823070000000 ]- # 18 (Se) - [ -1.854542800000000, 0.104164480000000, 0.000000000000000 ] - [ -0.104164480000000, -1.854542800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.234682240000000 ]- # 19 (Se) - [ -1.983962016456259, -0.067370109449051, -0.003600595088791 ] - [ -0.115244820792465, -2.475559333543741, -0.225193726632812 ] - [ -0.087854004498135, -0.298636160572385, -1.543823070000000 ]- # 20 (Se) - [ -1.854542799885289, 0.104164479542509, 0.000000000000000 ] - [ -0.104164480457492, -1.854542800114710, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.234682240000000 ]- # 21 (Se) - [ -2.022342757720325, -0.730280773576368, 0.077047390726541 ] - [ -0.575087166681891, -2.331599922279675, -0.119159744187507 ] - [ 0.195159686833116, -0.022347327693341, -2.537391400000000 ]- # 22 (Se) - [ -2.022342757720325, -0.730280773576368, -0.077047390726541 ] - [ -0.575087166681891, -2.331599922279675, 0.119159744187507 ] - [ -0.195159686833116, 0.022347327693341, -2.537391400000000 ]- # 23 (Se) - [ -1.983962016456259, -0.067370109449051, 0.003600595088791 ] - [ -0.115244820792465, -2.475559333543741, 0.225193726632812 ] - [ 0.087854004498135, 0.298636160572385, -1.543823070000000 ]- # 24 (Se) - [ -2.431734588595247, -0.143276793876079, 0.196823785088792 ] - [ -0.191151506243462, -2.027786761404752, 0.109478656632811 ] - [ 0.302553504498135, 0.073234280572385, -1.543823070000000 ]dielectric_constant: - [ 9.966825740000001, 0.000012950000000, 0.000000000000000 ] - [ -0.000012950000000, 9.966825730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.504152100000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000097977, 0.0000000000000000 ] forces: - [ -0.0600562100000000, -0.0049734700000000, 0.0031497700000000 ] - [ 0.0004093700000000, -0.0027227500000000, 0.0026439600000000 ] - [ 0.0041422500000000, 0.0055249100000000, 0.0012924300000000 ] - [ 0.0021900300000000, 0.0003994800000000, 0.0026200800000000 ] - [ 0.0034804300000000, -0.0013811700000000, 0.0065546800000000 ] - [ 0.0030215700000000, -0.0014120900000000, -0.0019736600000000 ] - [ 0.0013010500000000, 0.0051783000000000, 0.0012668400000000 ] - [ 0.0012878400000000, 0.0028850500000000, 0.0024573200000000 ] - [ -0.0003959200000000, -0.0028964200000000, 0.0036319400000000 ] - [ -0.0018747700000000, 0.0019520000000000, 0.0021470600000000 ] - [ -0.0034379500000000, -0.0023190200000000, -0.0010114600000000 ] - [ -0.0017518300000000, -0.0016511100000000, 0.0065768600000000 ] - [ -0.0026204400000000, 0.0018003100000000, 0.0000643400000000 ] - 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