# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/568c10fa-51ec-4d74-a156-e67bd0e22f36/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 Dy3CuSnS7 / P6_3 (173) / materials id 561499](https://mdr.nims.go.jp/datasets/fb3c0862-15fc-48c4-b4b7-1e6b26bf1b0d) ## 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: - [ 9.643343390000000, -0.000000110000000, 0.000000000000000 ] # a - [ -4.821671590000000, 8.351380410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.048528870000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.852727960000000, 0.211677530000000, 0.261655240000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.147272040000000, 0.788322470000000, 0.761655240000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.788322470000000, 0.641050430000000, 0.261655240000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.641050430000000, 0.852727960000000, 0.761655240000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.358949570000000, 0.147272040000000, 0.261655240000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.211677530000000, 0.358949570000000, 0.761655240000000 ] mass: 162.500000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.164324000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.664324000000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.827800490000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.327800490000000 ] mass: 118.710000 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.436565260000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.483545310000000, 0.562860610000000, 0.510352650000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.562860610000000, 0.079315320000000, 0.010352650000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.150246560000000, 0.262655010000000, 0.195895510000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.936565260000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.262655010000000, 0.112408450000000, 0.695895510000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.516454690000000, 0.437139390000000, 0.010352650000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.887591550000000, 0.150246560000000, 0.695895510000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.437139390000000, 0.920684680000000, 0.510352650000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.849753440000000, 0.737344990000000, 0.695895510000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.079315320000000, 0.516454690000000, 0.510352650000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.112408450000000, 0.849753440000000, 0.195895510000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.737344990000000, 0.887591550000000, 0.195895510000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.920684680000000, 0.483545310000000, 0.010352650000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.103698475325759, 0.059870340932599, 0.000000000000000 ] # a* - [ 0.000000001365862, 0.119740684472753, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165329458037290 ] # c*unit_cell: lattice: - [ 9.643343390000000, -0.000000110000000, 0.000000000000000 ] # a - [ -4.821671590000000, 8.351380410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.048528870000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.852727960000000, 0.211677530000000, 0.261655240000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.147272040000000, 0.788322470000000, 0.761655240000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.788322470000000, 0.641050430000000, 0.261655240000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.641050430000000, 0.852727960000000, 0.761655240000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.358949570000000, 0.147272040000000, 0.261655240000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.211677530000000, 0.358949570000000, 0.761655240000000 ] mass: 162.500000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.164324000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.664324000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.827800490000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.327800490000000 ] mass: 118.710000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.436565260000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.483545310000000, 0.562860610000000, 0.510352650000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.562860610000000, 0.079315320000000, 0.010352650000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.150246560000000, 0.262655010000000, 0.195895510000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.936565260000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.262655010000000, 0.112408450000000, 0.695895510000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.516454690000000, 0.437139390000000, 0.010352650000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.887591550000000, 0.150246560000000, 0.695895510000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.437139390000000, 0.920684680000000, 0.510352650000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.849753440000000, 0.737344990000000, 0.695895510000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.079315320000000, 0.516454690000000, 0.510352650000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.112408450000000, 0.849753440000000, 0.195895510000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.737344990000000, 0.887591550000000, 0.195895510000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.920684680000000, 0.483545310000000, 0.010352650000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.643343390000000, -0.000000110000000, 0.000000000000000 ] # a - [ -4.821671590000000, 8.351380410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.097057740000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.852727960000000, 0.211677530000000, 0.130827620000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.852727960000000, 0.211677530000000, 0.630827620000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.147272040000000, 0.788322470000000, 0.380827620000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.147272040000000, 0.788322470000000, 0.880827620000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 5 coordinates: [ 0.788322470000000, 0.641050430000000, 0.130827620000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.788322470000000, 0.641050430000000, 0.630827620000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.641050430000000, 0.852727960000000, 0.380827620000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.641050430000000, 0.852727960000000, 0.880827620000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.358949570000000, 0.147272040000000, 0.130827620000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.358949570000000, 0.147272040000000, 0.630827620000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.211677530000000, 0.358949570000000, 0.380827620000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.211677530000000, 0.358949570000000, 0.880827620000000 ] mass: 162.500000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.082162000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582162000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.332162000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.832162000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.413900245000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.913900245000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163900245000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663900245000000 ] mass: 118.710000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218282630000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718282630000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.483545310000000, 0.562860610000000, 0.255176325000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.483545310000000, 0.562860610000000, 0.755176325000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.562860610000000, 0.079315320000000, 0.005176325000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.562860610000000, 0.079315320000000, 0.505176325000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.150246560000000, 0.262655010000000, 0.097947755000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.150246560000000, 0.262655010000000, 0.597947755000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468282630000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968282630000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.262655010000000, 0.112408450000000, 0.347947755000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.262655010000000, 0.112408450000000, 0.847947755000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.516454690000000, 0.437139390000000, 0.005176325000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.516454690000000, 0.437139390000000, 0.505176325000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.887591550000000, 0.150246560000000, 0.347947755000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.887591550000000, 0.150246560000000, 0.847947755000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.437139390000000, 0.920684680000000, 0.255176325000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.437139390000000, 0.920684680000000, 0.755176325000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.849753440000000, 0.737344990000000, 0.347947755000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.849753440000000, 0.737344990000000, 0.847947755000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.079315320000000, 0.516454690000000, 0.255176325000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.079315320000000, 0.516454690000000, 0.755176325000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.112408450000000, 0.849753440000000, 0.097947755000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.112408450000000, 0.849753440000000, 0.597947755000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.737344990000000, 0.887591550000000, 0.097947755000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.737344990000000, 0.887591550000000, 0.597947755000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.920684680000000, 0.483545310000000, 0.005176325000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.920684680000000, 0.483545310000000, 0.505176325000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Dy) - [ 4.516742210000000, -0.527128000000000, 0.498032330000000 ] - [ -0.670604450000000, 3.895485310000000, -0.020135460000000 ] - [ -0.140606870000000, 0.186363910000000, 3.703982950000000 ]- # 2 (Dy) - [ 4.516742210000000, -0.527128000000000, -0.498032330000000 ] - [ -0.670604450000000, 3.895485310000000, 0.020135460000000 ] - [ 0.140606870000000, -0.186363910000000, 3.703982950000000 ]- # 3 (Dy) - [ 3.532166170793265, 0.102159207748938, -0.231578345622146 ] - [ -0.041317240232933, 4.880061349206736, 0.441376379570428 ] - [ -0.091092445514950, -0.214951076581670, 3.703982950000000 ]- # 4 (Dy) - [ 4.569432899457664, 0.640183466608572, 0.266453984377854 ] - [ 0.496707015970424, 3.842794620542337, 0.421240919570428 ] - [ -0.231699315514950, -0.028587166581670, 3.703982950000000 ]- # 5 (Dy) - [ 4.569432899457664, 0.640183466608572, -0.266453984377854 ] - [ 0.496707015970424, 3.842794620542337, -0.421240919570428 ] - [ 0.231699315514950, 0.028587166581670, 3.703982950000000 ]- # 6 (Dy) - [ 3.532166170793265, 0.102159207748938, 0.231578345622146 ] - [ -0.041317240232933, 4.880061349206736, -0.441376379570428 ] - [ 0.091092445514950, 0.214951076581670, 3.703982950000000 ]- # 7 (Cu) - [ 0.246348140000000, 0.054299980000000, 0.000000000000000 ] - [ -0.054299980000000, 0.246348140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.239589240000000 ]- # 8 (Cu) - [ 0.246348140084587, 0.054299980072806, 0.000000000000000 ] - [ -0.054299979927194, 0.246348139915413, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.239589240000000 ]- # 9 (Sn) - [ 3.328790760000000, -0.116343190000000, 0.000000000000000 ] - [ 0.116343190000000, 3.328790760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.536533310000000 ]- # 10 (Sn) - [ 3.328790759818764, -0.116343190155993, 0.000000000000000 ] - [ 0.116343189844007, 3.328790760181235, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.536533310000000 ]- # 11 (S) - [ -2.159211720000000, 0.072466140000000, 0.000000000000000 ] - [ -0.072466140000000, -2.159211720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.375614880000000 ]- # 12 (S) - [ -2.438706810000000, -0.126246800000000, 0.238205640000000 ] - [ -0.143763580000000, -2.277429350000000, 0.069470910000000 ] - [ 0.531549060000000, -0.002760330000000, -1.901768100000000 ]- # 13 (S) - [ -2.434666639169101, 0.146096173785478, 0.179266393137825 ] - [ 0.128579393655837, -2.281469520830898, -0.171556680589347 ] - [ 0.263384013560977, -0.461715154422128, -1.901768100000000 ]- # 14 (S) - [ -2.920074890000000, 0.025102990000000, 0.104483500000000 ] - [ 0.193044830000000, -1.719967920000000, 0.353753280000000 ] - [ 0.075235150000000, 0.212396630000000, -2.269050740000000 ]- # 15 (S) - [ -2.159211719887115, 0.072466140097163, 0.000000000000000 ] - [ -0.072466139902837, -2.159211720112886, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.375614880000000 ]- # 16 (S) - [ -1.925533885680710, 0.381153687764956, 0.358601077325187 ] - [ 0.549095525288637, -2.714508924319290, 0.086391274386463 ] - [ 0.221558452141639, 0.041042764042551, -2.269050740000000 ]- # 17 (S) - [ -2.438706810000000, -0.126246800000000, -0.238205640000000 ] - [ -0.143763580000000, -2.277429350000000, -0.069470910000000 ] - [ -0.531549060000000, 0.002760330000000, -1.901768100000000 ]- # 18 (S) - [ -2.114455439613006, -0.658169435793900, -0.254117577325187 ] - [ -0.490227597370893, -2.525587370386995, 0.267362005613537 ] - [ -0.146323302141639, 0.171353865957449, -2.269050740000000 ]- # 19 (S) - [ -2.434666639169101, 0.146096173785478, -0.179266393137825 ] - [ 0.128579393655837, -2.281469520830898, 0.171556680589347 ] - [ -0.263384013560977, 0.461715154422128, -1.901768100000000 ]- # 20 (S) - [ -2.920074890000000, 0.025102990000000, -0.104483500000000 ] - [ 0.193044830000000, -1.719967920000000, -0.353753280000000 ] - [ -0.075235150000000, -0.212396630000000, -2.269050740000000 ]- # 21 (S) - [ -2.200830790800263, 0.006425796591773, -0.058939246862175 ] - [ -0.011090984021490, -2.515305369199737, -0.241027590589347 ] - [ -0.268165046439023, -0.458954824422128, -1.901768100000000 ]- # 22 (S) - [ -2.114455439613006, -0.658169435793900, 0.254117577325187 ] - [ -0.490227597370893, -2.525587370386995, -0.267362005613537 ] - [ 0.146323302141639, -0.171353865957449, -2.269050740000000 ]- # 23 (S) - [ -1.925533885680710, 0.381153687764956, -0.358601077325187 ] - [ 0.549095525288637, -2.714508924319290, -0.086391274386463 ] - [ -0.221558452141639, -0.041042764042551, -2.269050740000000 ]- # 24 (S) - [ -2.200830790800263, 0.006425796591773, 0.058939246862175 ] - [ -0.011090984021490, -2.515305369199737, 0.241027590589347 ] - [ 0.268165046439023, 0.458954824422128, -1.901768100000000 ]dielectric_constant: - [ 8.626519249999999, 0.000071800000000, 0.000000000000000 ] - [ -0.000071800000000, 8.626519249999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.618132050000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000001140683, 0.0000000000000000 ] forces: - [ -0.0905079400000000, 0.0094116400000000, -0.0037425000000000 ] - [ -0.0023173400000000, 0.0007510300000000, -0.0020543600000000 ] - [ 0.0021325300000000, 0.0006940000000000, -0.0021050100000000 ] - [ 0.0021292700000000, -0.0013213500000000, -0.0023022400000000 ] - [ 0.0031341300000000, -0.0086049800000000, -0.0007613800000000 ] - [ 0.0009197500000000, -0.0022975600000000, -0.0031774900000000 ] - [ -0.0023519900000000, -0.0025722500000000, -0.0028390500000000 ] - [ -0.0032779300000000, -0.0000575400000000, -0.0035880200000000 ] - [ 0.0150409700000000, 0.0017555600000000, -0.0016233900000000 ] - [ 0.0013970600000000, 0.0020286200000000, -0.0029873800000000 ] - [ 0.0010560600000000, 0.0025753300000000, 0.0018841600000000 ] - [ 0.0003527100000000, 0.0041542800000000, -0.0103111100000000 ] - [ 0.0049304400000000, -0.0061634200000000, -0.0020571500000000 ] - 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