# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/027e608f-865e-4c93-bf61-a67441d7fe7a/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 Sm3CuGeSe7 / P6_3 (173) / materials id 570226](https://mdr.nims.go.jp/datasets/c5761c5a-ffc0-4956-8ee6-b9fce0de5688) ## 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: - [ 10.367825560000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.183912740000000, 8.978800339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.990521370000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.355283100000000, 0.224603630000000, 0.751961080000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.224603630000000, 0.869320530000000, 0.251961080000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.130679470000000, 0.355283100000000, 0.251961080000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.869320530000000, 0.644716900000000, 0.751961080000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.644716900000000, 0.775396370000000, 0.251961080000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.775396370000000, 0.130679470000000, 0.751961080000000 ] mass: 150.360000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722200420000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222200420000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834386450000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334386450000000 ] mass: 72.640000 - symbol: Se # 11 coordinates: [ 0.903706330000000, 0.740685460000000, 0.234203050000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.163020870000000, 0.903706330000000, 0.734203050000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445611380000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.483692670000000, 0.905959990000000, 0.997536460000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.094040010000000, 0.577732680000000, 0.997536460000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.905959990000000, 0.422267320000000, 0.497536460000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.836979130000000, 0.096293670000000, 0.234203050000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.740685460000000, 0.836979130000000, 0.734203050000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.422267320000000, 0.516307330000000, 0.997536460000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.259314540000000, 0.163020870000000, 0.234203050000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.577732680000000, 0.483692670000000, 0.497536460000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945611380000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.096293670000000, 0.259314540000000, 0.734203050000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.516307330000000, 0.094040010000000, 0.497536460000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.096452240292850, 0.055686726324471, 0.000000000000000 ] # a* - [ 0.000000000429689, 0.111373453508319, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166930378549004 ] # c*unit_cell: lattice: - [ 10.367825560000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.183912740000000, 8.978800339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.990521370000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.355283100000000, 0.224603630000000, 0.751961080000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.224603630000000, 0.869320530000000, 0.251961080000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.130679470000000, 0.355283100000000, 0.251961080000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.869320530000000, 0.644716900000000, 0.751961080000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.644716900000000, 0.775396370000000, 0.251961080000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.775396370000000, 0.130679470000000, 0.751961080000000 ] mass: 150.360000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722200420000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222200420000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834386450000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334386450000000 ] mass: 72.640000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.903706330000000, 0.740685460000000, 0.234203050000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.163020870000000, 0.903706330000000, 0.734203050000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445611380000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.483692670000000, 0.905959990000000, 0.997536460000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.094040010000000, 0.577732680000000, 0.997536460000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.905959990000000, 0.422267320000000, 0.497536460000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.836979130000000, 0.096293670000000, 0.234203050000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.740685460000000, 0.836979130000000, 0.734203050000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.422267320000000, 0.516307330000000, 0.997536460000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.259314540000000, 0.163020870000000, 0.234203050000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.577732680000000, 0.483692670000000, 0.497536460000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945611380000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.096293670000000, 0.259314540000000, 0.734203050000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.516307330000000, 0.094040010000000, 0.497536460000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.367825560000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.183912740000000, 8.978800339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.981042739999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.355283100000000, 0.224603630000000, 0.375980540000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.355283100000000, 0.224603630000000, 0.875980540000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.224603630000000, 0.869320530000000, 0.125980540000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.224603630000000, 0.869320530000000, 0.625980540000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.130679470000000, 0.355283100000000, 0.125980540000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.130679470000000, 0.355283100000000, 0.625980540000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.869320530000000, 0.644716900000000, 0.375980540000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.869320530000000, 0.644716900000000, 0.875980540000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.644716900000000, 0.775396370000000, 0.125980540000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.644716900000000, 0.775396370000000, 0.625980540000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.775396370000000, 0.130679470000000, 0.375980540000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.775396370000000, 0.130679470000000, 0.875980540000000 ] mass: 150.360000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361100210000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861100210000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111100210000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611100210000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417193225000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.917193225000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167193225000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667193225000000 ] mass: 72.640000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.903706330000000, 0.740685460000000, 0.117101525000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.903706330000000, 0.740685460000000, 0.617101525000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.163020870000000, 0.903706330000000, 0.367101525000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.163020870000000, 0.903706330000000, 0.867101525000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222805690000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722805690000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.483692670000000, 0.905959990000000, 0.498768230000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.483692670000000, 0.905959990000000, 0.998768230000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.094040010000000, 0.577732680000000, 0.498768230000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.094040010000000, 0.577732680000000, 0.998768230000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.905959990000000, 0.422267320000000, 0.248768230000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.905959990000000, 0.422267320000000, 0.748768230000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.836979130000000, 0.096293670000000, 0.117101525000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.836979130000000, 0.096293670000000, 0.617101525000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.740685460000000, 0.836979130000000, 0.367101525000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.740685460000000, 0.836979130000000, 0.867101525000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.422267320000000, 0.516307330000000, 0.498768230000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.422267320000000, 0.516307330000000, 0.998768230000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.259314540000000, 0.163020870000000, 0.117101525000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.259314540000000, 0.163020870000000, 0.617101525000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.577732680000000, 0.483692670000000, 0.248768230000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.577732680000000, 0.483692670000000, 0.748768230000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472805690000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972805690000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.096293670000000, 0.259314540000000, 0.367101525000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.096293670000000, 0.259314540000000, 0.867101525000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.516307330000000, 0.094040010000000, 0.248768230000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.516307330000000, 0.094040010000000, 0.748768230000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 4.565387350000000, 0.628116170000000, -0.706078830000000 ] - [ 0.780378410000000, 3.939553230000000, 0.065346360000000 ] - [ -0.070955620000000, 0.187293850000000, 3.725948950000000 ]- # 2 (Sm) - [ 4.705907803640470, -0.699248888680195, -0.296447807540994 ] - [ -0.546986647950771, 3.799032776359530, 0.644155383613968 ] - [ 0.126723422054452, 0.155096294578852, 3.725948950000000 ]- # 3 (Sm) - [ 3.486115716223213, -0.157260642671282, -0.409631022459006 ] - [ -0.004998400852123, 5.018824863776786, -0.578809023613968 ] - [ -0.197679042054452, 0.032197555421149, 3.725948950000000 ]- # 4 (Sm) - [ 3.486115716223213, -0.157260642671282, 0.409631022459006 ] - [ -0.004998400852123, 5.018824863776786, 0.578809023613968 ] - [ 0.197679042054452, -0.032197555421149, 3.725948950000000 ]- # 5 (Sm) - [ 4.565387350000000, 0.628116170000000, 0.706078830000000 ] - [ 0.780378410000000, 3.939553230000000, -0.065346360000000 ] - [ 0.070955620000000, -0.187293850000000, 3.725948950000000 ]- # 6 (Sm) - [ 4.705907803640470, -0.699248888680195, 0.296447807540994 ] - [ -0.546986647950771, 3.799032776359530, -0.644155383613968 ] - [ -0.126723422054452, -0.155096294578852, 3.725948950000000 ]- # 7 (Cu) - [ 0.274393630000000, -0.033158160000000, 0.000000000000000 ] - [ 0.033158160000000, 0.274393630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.277085940000000 ]- # 8 (Cu) - [ 0.274393629980019, -0.033158160033948, 0.000000000000000 ] - [ 0.033158159966052, 0.274393630019981, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.277085940000000 ]- # 9 (Ge) - [ 2.534473590000000, 0.205020460000000, 0.000000000000000 ] - [ -0.205020470000000, 2.534473590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.081483240000000 ]- # 10 (Ge) - [ 2.534473585793418, 0.205020467709902, 0.000000000000000 ] - [ -0.205020462290098, 2.534473594206582, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.081483240000000 ]- # 11 (Se) - [ -2.995713760000000, -0.085372940000000, 0.054223650000000 ] - [ -0.276208560000000, -1.593176870000000, -0.139381790000000 ] - [ -0.056737370000000, -0.177961670000000, -2.545980560000000 ]- # 12 (Se) - [ -1.787241710117407, -0.421503102635681, 0.147819995977714 ] - [ -0.612338723851041, -2.801648919882593, -0.022731836701998 ] - [ 0.125750642038492, -0.138116838688537, -2.545980560000000 ]- # 13 (Se) - [ -1.907973900000000, -0.116832330000000, 0.000000000000000 ] - [ 0.116832340000000, -1.907973900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.099137640000000 ]- # 14 (Se) - [ -2.258124770000000, -0.263688970000000, 0.263276530000000 ] - [ -0.188428940000000, -2.258520740000000, 0.362774080000000 ] - [ 0.244899550000000, 0.396553410000000, -1.599778910000000 ]- # 15 (Se) - [ -2.454194545305639, 0.075228002419418, -0.445809834356786 ] - [ 0.150488032424393, -2.062450964694361, 0.046617123310675 ] - [ -0.465875101774701, 0.013812526542080, -1.599778910000000 ]- # 16 (Se) - [ -2.454194545305639, 0.075228002419418, 0.445809834356786 ] - [ 0.150488032424393, -2.062450964694361, -0.046617123310675 ] - [ 0.465875101774701, -0.013812526542080, -1.599778910000000 ]- # 17 (Se) - [ -1.787241710117407, -0.421503102635681, -0.147819995977714 ] - [ -0.612338723851041, -2.801648919882593, 0.022731836701998 ] - [ -0.125750642038492, 0.138116838688537, -2.545980560000000 ]- # 18 (Se) - [ -2.100380474711743, 0.793129474171367, -0.093596345977714 ] - [ 0.602293852508833, -2.488510155288257, -0.116649953298002 ] - [ -0.182488012038492, -0.039844831311463, -2.545980560000000 ]- # 19 (Se) - [ -2.062648949761739, 0.075570922771265, 0.182533304356786 ] - [ 0.150830952308621, -2.453996560238260, -0.409391203310675 ] - [ 0.220975551774701, -0.410365936542080, -1.599778910000000 ]- # 20 (Se) - [ -2.100380474711743, 0.793129474171367, 0.093596345977714 ] - [ 0.602293852508833, -2.488510155288257, 0.116649953298002 ] - [ 0.182488012038492, 0.039844831311463, -2.545980560000000 ]- # 21 (Se) - [ -2.062648949761739, 0.075570922771265, -0.182533304356786 ] - [ 0.150830952308621, -2.453996560238260, 0.409391203310675 ] - [ -0.220975551774701, 0.410365936542080, -1.599778910000000 ]- # 22 (Se) - [ -1.907973895740276, -0.116832337619614, 0.000000000000000 ] - [ 0.116832332380386, -1.907973904259724, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.099137640000000 ]- # 23 (Se) - [ -2.995713760000000, -0.085372940000000, -0.054223650000000 ] - [ -0.276208560000000, -1.593176870000000, 0.139381790000000 ] - [ 0.056737370000000, 0.177961670000000, -2.545980560000000 ]- # 24 (Se) - [ -2.258124770000000, -0.263688970000000, -0.263276530000000 ] - [ -0.188428940000000, -2.258520740000000, -0.362774080000000 ] - [ -0.244899550000000, -0.396553410000000, -1.599778910000000 ]dielectric_constant: - [ 10.720174030000001, -0.000099550000000, 0.000000000000000 ] - [ 0.000099560000000, 10.720174020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.459931859999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000385809, 0.0000000000000000 ] forces: - [ -0.0723339800000000, -0.0096453200000000, 0.0056826000000000 ] - [ -0.0016155600000000, -0.0032019800000000, -0.0028617500000000 ] - [ -0.0046327800000000, -0.0008794800000000, -0.0019671300000000 ] - [ -0.0034202500000000, -0.0001620800000000, -0.0021303700000000 ] - [ 0.0031225400000000, -0.0036139900000000, 0.0032928900000000 ] - [ 0.0025013400000000, -0.0032178700000000, -0.0069936000000000 ] - [ 0.0000185400000000, 0.0072729600000000, -0.0032811500000000 ] - [ -0.0013313600000000, 0.0032577500000000, -0.0020907100000000 ] - [ 0.0010998100000000, 0.0040181800000000, -0.0024424900000000 ] - [ 0.0010901700000000, 0.0020601300000000, -0.0029994700000000 ] - [ 0.0126323000000000, 0.0000300600000000, -0.0022485900000000 ] - [ 0.0030913900000000, -0.0006988800000000, -0.0023574100000000 ] - [ 0.0025594300000000, 0.0045631200000000, 0.0019578000000000 ] - 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