# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b242c385-2d6c-4bc6-98d3-0821c346f354/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 Tb3SiCuSe7 / P6_3 (173) / materials id 568779](https://mdr.nims.go.jp/datasets/3b1d3006-952f-45e1-8b8a-a3a9ded4da6c) ## 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: - [ 10.224301190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.112150590000000, 8.854504570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.892610310000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.130190140000000, 0.774660360000000, 0.262754290000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.644470240000000, 0.869809860000000, 0.262754290000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.225339640000000, 0.355529760000000, 0.262754290000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.774660360000000, 0.644470240000000, 0.762754290000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.869809860000000, 0.225339640000000, 0.762754290000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.355529760000000, 0.130190140000000, 0.762754290000000 ] mass: 158.925350 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796817920000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296817920000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175288770000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675288770000000 ] mass: 28.085500 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.557488270000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.835329450000000, 0.738596190000000, 0.282608840000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.164670550000000, 0.261403810000000, 0.782608840000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.901489560000000, 0.480920530000000, 0.019638550000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.903266730000000, 0.164670550000000, 0.282608840000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.519079470000000, 0.420569030000000, 0.019638550000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.057488270000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.261403810000000, 0.096733270000000, 0.282608840000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.096733270000000, 0.835329450000000, 0.782608840000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.738596190000000, 0.903266730000000, 0.782608840000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.480920530000000, 0.579430970000000, 0.519638550000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.420569030000000, 0.901489560000000, 0.519638550000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.579430970000000, 0.098510440000000, 0.019638550000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.098510440000000, 0.519079470000000, 0.519638550000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.097806195398279, 0.056468433163954, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112936866438367, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169704078055689 ] # c*unit_cell: lattice: - [ 10.224301190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.112150590000000, 8.854504570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.892610310000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.130190140000000, 0.774660360000000, 0.262754290000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.644470240000000, 0.869809860000000, 0.262754290000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.225339640000000, 0.355529760000000, 0.262754290000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.774660360000000, 0.644470240000000, 0.762754290000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.869809860000000, 0.225339640000000, 0.762754290000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.355529760000000, 0.130190140000000, 0.762754290000000 ] mass: 158.925350 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796817920000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296817920000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175288770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675288770000000 ] mass: 28.085500 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.557488270000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.835329450000000, 0.738596190000000, 0.282608840000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.164670550000000, 0.261403810000000, 0.782608840000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.901489560000000, 0.480920530000000, 0.019638550000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.903266730000000, 0.164670550000000, 0.282608840000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.519079470000000, 0.420569030000000, 0.019638550000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.057488270000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.261403810000000, 0.096733270000000, 0.282608840000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.096733270000000, 0.835329450000000, 0.782608840000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.738596190000000, 0.903266730000000, 0.782608840000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.480920530000000, 0.579430970000000, 0.519638550000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.420569030000000, 0.901489560000000, 0.519638550000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.579430970000000, 0.098510440000000, 0.019638550000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.098510440000000, 0.519079470000000, 0.519638550000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.224301190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.112150590000000, 8.854504570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.785220620000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.130190140000000, 0.774660360000000, 0.131377145000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.130190140000000, 0.774660360000000, 0.631377145000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.644470240000000, 0.869809860000000, 0.131377145000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.644470240000000, 0.869809860000000, 0.631377145000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.225339640000000, 0.355529760000000, 0.131377145000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.225339640000000, 0.355529760000000, 0.631377145000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.774660360000000, 0.644470240000000, 0.381377145000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.774660360000000, 0.644470240000000, 0.881377145000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.869809860000000, 0.225339640000000, 0.381377145000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.869809860000000, 0.225339640000000, 0.881377145000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.355529760000000, 0.130190140000000, 0.381377145000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.355529760000000, 0.130190140000000, 0.881377145000000 ] mass: 158.925350 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398408960000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898408960000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148408960000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648408960000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.087644385000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.587644385000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.337644385000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.837644385000000 ] mass: 28.085500 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.278744135000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.778744135000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.835329450000000, 0.738596190000000, 0.141304420000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.835329450000000, 0.738596190000000, 0.641304420000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.164670550000000, 0.261403810000000, 0.391304420000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.164670550000000, 0.261403810000000, 0.891304420000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.901489560000000, 0.480920530000000, 0.009819275000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.901489560000000, 0.480920530000000, 0.509819275000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.903266730000000, 0.164670550000000, 0.141304420000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.903266730000000, 0.164670550000000, 0.641304420000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.519079470000000, 0.420569030000000, 0.009819275000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.519079470000000, 0.420569030000000, 0.509819275000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028744135000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528744135000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.261403810000000, 0.096733270000000, 0.141304420000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.261403810000000, 0.096733270000000, 0.641304420000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.096733270000000, 0.835329450000000, 0.391304420000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.096733270000000, 0.835329450000000, 0.891304420000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.738596190000000, 0.903266730000000, 0.391304420000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.738596190000000, 0.903266730000000, 0.891304420000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.480920530000000, 0.579430970000000, 0.259819275000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.480920530000000, 0.579430970000000, 0.759819275000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.420569030000000, 0.901489560000000, 0.259819275000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.420569030000000, 0.901489560000000, 0.759819275000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.579430970000000, 0.098510440000000, 0.009819275000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.579430970000000, 0.098510440000000, 0.509819275000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.098510440000000, 0.519079470000000, 0.259819275000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.098510440000000, 0.519079470000000, 0.759819275000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Tb) - [ 4.441385500000000, -0.604425940000000, 0.655843960000000 ] - [ -0.756299160000000, 3.878233870000000, 0.044099420000000 ] - [ 0.180228850000000, 0.156791840000000, 3.730314850000000 ]- # 2 (Tb) - [ 4.608233029673998, 0.659969694485775, -0.289730761651945 ] - [ 0.508096473293043, 3.711386340326002, -0.590027240074581 ] - [ 0.045671291404041, -0.234478682580167, 3.730314850000000 ]- # 3 (Tb) - [ 3.429810525454642, 0.172266075938304, -0.366113198348055 ] - [ 0.020392856463826, 4.889808844545358, 0.545927820074581 ] - [ -0.225900141404041, 0.077686842580167, 3.730314850000000 ]- # 4 (Tb) - [ 3.429810525454642, 0.172266075938304, 0.366113198348055 ] - [ 0.020392856463826, 4.889808844545358, -0.545927820074581 ] - [ 0.225900141404041, -0.077686842580167, 3.730314850000000 ]- # 5 (Tb) - [ 4.441385500000000, -0.604425940000000, -0.655843960000000 ] - [ -0.756299160000000, 3.878233870000000, -0.044099420000000 ] - [ -0.180228850000000, -0.156791840000000, 3.730314850000000 ]- # 6 (Tb) - [ 4.608233029673998, 0.659969694485775, 0.289730761651945 ] - [ 0.508096473293043, 3.711386340326002, 0.590027240074581 ] - [ -0.045671291404041, 0.234478682580167, 3.730314850000000 ]- # 7 (Cu) - [ 0.267695390000000, 0.036964680000000, 0.000000000000000 ] - [ -0.036964680000000, 0.267695390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.310240140000000 ]- # 8 (Cu) - [ 0.267695390018596, 0.036964680040097, 0.000000000000000 ] - [ -0.036964679959903, 0.267695389981403, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.310240140000000 ]- # 9 (Si) - [ 2.497793190000000, -0.210383880000000, 0.000000000000000 ] - [ 0.210383880000000, 2.497793190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.039164170000000 ]- # 10 (Si) - [ 2.497793189894158, -0.210383880228214, 0.000000000000000 ] - [ 0.210383879771786, 2.497793190105841, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.039164170000000 ]- # 11 (Se) - [ -1.870846500000000, 0.110914250000000, 0.000000000000000 ] - [ -0.110914250000000, -1.870846500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.232601710000000 ]- # 12 (Se) - [ -2.876541130000000, 0.129363710000000, 0.056511970000000 ] - [ 0.282787320000000, -1.525124780000000, 0.129751220000000 ] - [ -0.086965650000000, 0.185097010000000, -2.569151630000000 ]- # 13 (Se) - [ -2.876541130000000, 0.129363710000000, -0.056511970000000 ] - [ 0.282787320000000, -1.525124780000000, -0.129751220000000 ] - [ 0.086965650000000, -0.185097010000000, -2.569151630000000 ]- # 14 (Se) - [ -2.008256950000000, -0.065492140000000, -0.001694630000000 ] - [ -0.108712490000000, -2.506124560000000, -0.230520860000000 ] - [ -0.078489210000000, -0.300519170000000, -1.533430750000000 ]- # 15 (Se) - [ -2.041445498679322, -0.764930007486606, 0.084111867764286 ] - [ -0.611506397719406, -2.360220411320678, -0.113816411681920 ] - [ 0.203781537803409, -0.017234042722945, -2.569151630000000 ]- # 16 (Se) - [ -2.457090475007563, -0.150421666754459, 0.200484235942350 ] - [ -0.193642016180102, -2.057291034992437, 0.113792837257836 ] - [ 0.299501840402471, 0.082285935336996, -1.533430750000000 ]- # 17 (Se) - [ -1.870846499944200, 0.110914250120314, 0.000000000000000 ] - [ -0.110914249879686, -1.870846500055800, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.232601710000000 ]- # 18 (Se) - [ -1.684512236450632, 0.405430883294367, -0.140623837764286 ] - [ 0.558854491728849, -2.717153673549368, -0.015934808318080 ] - [ -0.116815887803409, -0.167862967277055, -2.569151630000000 ]- # 19 (Se) - [ -2.041445498679322, -0.764930007486606, -0.084111867764286 ] - [ -0.611506397719406, -2.360220411320678, 0.113816411681920 ] - [ -0.203781537803409, 0.017234042722945, -2.569151630000000 ]- # 20 (Se) - [ -1.684512236450632, 0.405430883294367, 0.140623837764286 ] - [ 0.558854491728849, -2.717153673549368, 0.015934808318080 ] - [ 0.116815887803409, 0.167862967277055, -2.569151630000000 ]- # 21 (Se) - [ -2.457090475007563, -0.150421666754459, -0.200484235942350 ] - [ -0.193642016180102, -2.057291034992437, -0.113792837257836 ] - [ -0.299501840402471, -0.082285935336996, -1.533430750000000 ]- # 22 (Se) - [ -2.306224839955829, 0.280744331462276, 0.198789605942350 ] - [ 0.237523981523779, -2.208156670044171, -0.116728022742164 ] - [ 0.221012630402471, -0.218233234663004, -1.533430750000000 ]- # 23 (Se) - [ -2.306224839955829, 0.280744331462276, -0.198789605942350 ] - [ 0.237523981523779, -2.208156670044171, 0.116728022742164 ] - [ -0.221012630402471, 0.218233234663004, -1.533430750000000 ]- # 24 (Se) - [ -2.008256950000000, -0.065492140000000, 0.001694630000000 ] - [ -0.108712490000000, -2.506124560000000, 0.230520860000000 ] - [ 0.078489210000000, 0.300519170000000, -1.533430750000000 ]dielectric_constant: - [ 10.034305280000000, -0.000016970000000, 0.000000000000000 ] - [ 0.000016980000000, 10.034305270000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.532868970000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0712278600000000, 0.0093373900000000, -0.0066175400000000 ] - [ -0.0032448800000000, 0.0033364400000000, 0.0032009800000000 ] - [ 0.0137910000000000, 0.0014390200000000, 0.0023516600000000 ] - [ 0.0039673400000000, 0.0020935200000000, 0.0026280000000000 ] - [ 0.0009345300000000, -0.0088825700000000, 0.0034604500000000 ] - [ -0.0005815200000000, -0.0047255200000000, 0.0023555800000000 ] - [ 0.0022870400000000, 0.0050241900000000, -0.0031348200000000 ] - [ 0.0017875200000000, 0.0045131700000000, 0.0072151100000000 ] - [ 0.0024869800000000, -0.0043596900000000, 0.0026959700000000 ] - [ 0.0024783100000000, -0.0021110900000000, 0.0032253800000000 ] - [ -0.0055425300000000, -0.0003006200000000, 0.0022065000000000 ] - [ -0.0042631600000000, -0.0012456900000000, 0.0023325500000000 ] - [ 0.0001699900000000, -0.0000229000000000, -0.0012152900000000 ] - 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