# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7041954-7866-4090-9dc7-fa04c6f08bcd/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 Pr3SiAgSe7 / P6_3 (173) / materials id 17389](https://mdr.nims.go.jp/datasets/55799a36-b3ac-484f-839a-dbb87539ee6a) ## 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: - [ 10.631496179999999, -0.000000010000000, 0.000000000000000 ] # a - [ -5.315748080000000, 9.207145770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.992472850000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673443460000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.173443460000000 ] mass: 28.085500 - symbol: Se # 3 coordinates: [ 0.893284470000000, 0.478683770000000, 0.022778080000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.106715530000000, 0.521316230000000, 0.522778080000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.414600700000000, 0.893284470000000, 0.522778080000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.521316230000000, 0.414600700000000, 0.022778080000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.729337450000000, 0.905081200000000, 0.772302090000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.905081200000000, 0.175743740000000, 0.272302090000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.478683770000000, 0.585399300000000, 0.522778080000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.585399300000000, 0.106715530000000, 0.022778080000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.050206790000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550206790000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.270662550000000, 0.094918800000000, 0.272302090000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.094918800000000, 0.824256260000000, 0.772302090000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.175743740000000, 0.270662550000000, 0.772302090000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.824256260000000, 0.729337450000000, 0.272302090000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797924980000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297924980000000 ] mass: 107.868200 - symbol: Pr # 19 coordinates: [ 0.642623610000000, 0.873817290000000, 0.259774770000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.873817290000000, 0.231193670000000, 0.759774770000000 ] mass: 140.907650 - symbol: Pr # 21 coordinates: [ 0.768806330000000, 0.642623610000000, 0.759774770000000 ] mass: 140.907650 - symbol: Pr # 22 coordinates: [ 0.231193670000000, 0.357376390000000, 0.259774770000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.126182710000000, 0.768806330000000, 0.259774770000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.357376390000000, 0.126182710000000, 0.759774770000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.094060138254506, 0.054305646051581, 0.000000000000000 ] # a* - [ 0.000000000102160, 0.108611292307481, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166876016801645 ] # c*unit_cell: lattice: - [ 10.631496179999999, -0.000000010000000, 0.000000000000000 ] # a - [ -5.315748080000000, 9.207145770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.992472850000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673443460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.173443460000000 ] mass: 28.085500 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.893284470000000, 0.478683770000000, 0.022778080000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.106715530000000, 0.521316230000000, 0.522778080000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.414600700000000, 0.893284470000000, 0.522778080000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.521316230000000, 0.414600700000000, 0.022778080000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.729337450000000, 0.905081200000000, 0.772302090000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.905081200000000, 0.175743740000000, 0.272302090000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.478683770000000, 0.585399300000000, 0.522778080000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.585399300000000, 0.106715530000000, 0.022778080000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.050206790000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550206790000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.270662550000000, 0.094918800000000, 0.272302090000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.094918800000000, 0.824256260000000, 0.772302090000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.175743740000000, 0.270662550000000, 0.772302090000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.824256260000000, 0.729337450000000, 0.272302090000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797924980000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297924980000000 ] mass: 107.868200 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.642623610000000, 0.873817290000000, 0.259774770000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.873817290000000, 0.231193670000000, 0.759774770000000 ] mass: 140.907650 reduced_to: 20 - symbol: Pr # 21 coordinates: [ 0.768806330000000, 0.642623610000000, 0.759774770000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.231193670000000, 0.357376390000000, 0.259774770000000 ] mass: 140.907650 reduced_to: 22 - symbol: Pr # 23 coordinates: [ 0.126182710000000, 0.768806330000000, 0.259774770000000 ] mass: 140.907650 reduced_to: 23 - symbol: Pr # 24 coordinates: [ 0.357376390000000, 0.126182710000000, 0.759774770000000 ] mass: 140.907650 reduced_to: 24supercell: lattice: - [ 10.631496179999999, -0.000000010000000, 0.000000000000000 ] # a - [ -5.315748080000000, 9.207145770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.984945700000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336721730000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836721730000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086721730000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.586721730000000 ] mass: 28.085500 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.893284470000000, 0.478683770000000, 0.011389040000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.893284470000000, 0.478683770000000, 0.511389040000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.106715530000000, 0.521316230000000, 0.261389040000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.106715530000000, 0.521316230000000, 0.761389040000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.414600700000000, 0.893284470000000, 0.261389040000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.414600700000000, 0.893284470000000, 0.761389040000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.521316230000000, 0.414600700000000, 0.011389040000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.521316230000000, 0.414600700000000, 0.511389040000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.729337450000000, 0.905081200000000, 0.386151045000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.729337450000000, 0.905081200000000, 0.886151045000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.905081200000000, 0.175743740000000, 0.136151045000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.905081200000000, 0.175743740000000, 0.636151045000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.478683770000000, 0.585399300000000, 0.261389040000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.478683770000000, 0.585399300000000, 0.761389040000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.585399300000000, 0.106715530000000, 0.011389040000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.585399300000000, 0.106715530000000, 0.511389040000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025103395000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.525103395000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.275103395000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.775103395000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.270662550000000, 0.094918800000000, 0.136151045000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.270662550000000, 0.094918800000000, 0.636151045000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.094918800000000, 0.824256260000000, 0.386151045000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.094918800000000, 0.824256260000000, 0.886151045000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.175743740000000, 0.270662550000000, 0.386151045000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.175743740000000, 0.270662550000000, 0.886151045000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.824256260000000, 0.729337450000000, 0.136151045000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.824256260000000, 0.729337450000000, 0.636151045000000 ] mass: 78.960000 reduced_to: 31 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398962490000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898962490000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148962490000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648962490000000 ] mass: 107.868200 reduced_to: 35 - symbol: Pr # 37 coordinates: [ 0.642623610000000, 0.873817290000000, 0.129887385000000 ] mass: 140.907650 reduced_to: 37 - symbol: Pr # 38 coordinates: [ 0.642623610000000, 0.873817290000000, 0.629887385000000 ] mass: 140.907650 reduced_to: 37 - symbol: Pr # 39 coordinates: [ 0.873817290000000, 0.231193670000000, 0.379887385000000 ] mass: 140.907650 reduced_to: 39 - symbol: Pr # 40 coordinates: [ 0.873817290000000, 0.231193670000000, 0.879887385000000 ] mass: 140.907650 reduced_to: 39 - symbol: Pr # 41 coordinates: [ 0.768806330000000, 0.642623610000000, 0.379887385000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 42 coordinates: [ 0.768806330000000, 0.642623610000000, 0.879887385000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 43 coordinates: [ 0.231193670000000, 0.357376390000000, 0.129887385000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 44 coordinates: [ 0.231193670000000, 0.357376390000000, 0.629887385000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 45 coordinates: [ 0.126182710000000, 0.768806330000000, 0.129887385000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 46 coordinates: [ 0.126182710000000, 0.768806330000000, 0.629887385000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 47 coordinates: [ 0.357376390000000, 0.126182710000000, 0.379887385000000 ] mass: 140.907650 reduced_to: 47 - symbol: Pr # 48 coordinates: [ 0.357376390000000, 0.126182710000000, 0.879887385000000 ] mass: 140.907650 reduced_to: 47born_effective_charge:- # 1 (Si) - [ 2.508831870000000, -0.228768800000000, 0.000000000000000 ] - [ 0.228768800000000, 2.508831870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.142497230000000 ]- # 2 (Si) - [ 2.508831869796918, -0.228768799763568, 0.000000000000000 ] - [ 0.228768800236432, 2.508831870203081, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.142497230000000 ]- # 3 (Se) - [ -2.089802830000000, -0.030851970000000, 0.073897970000000 ] - [ -0.130885740000000, -2.531409780000000, -0.232888270000000 ] - [ -0.012262880000000, -0.287323970000000, -1.583502460000000 ]- # 4 (Se) - [ -2.089802830000000, -0.030851970000000, -0.073897970000000 ] - [ -0.130885740000000, -2.531409780000000, 0.232888270000000 ] - [ 0.012262880000000, 0.287323970000000, -1.583502460000000 ]- # 5 (Se) - [ -2.350973559717606, 0.281672730749996, 0.238636142898191 ] - [ 0.181638961309172, -2.270239050282394, -0.052446615671777 ] - [ 0.242698417327001, -0.154281950559143, -1.583502460000000 ]- # 6 (Se) - [ -2.491042525260559, -0.100770106149912, 0.164738172898191 ] - [ -0.200803876141237, -2.130170084739440, 0.180441654328223 ] - [ 0.254961297327001, 0.133042019440857, -1.583502460000000 ]- # 7 (Se) - [ -1.682723990000000, 0.386348730000000, 0.127591170000000 ] - [ 0.541700730000000, -2.771130930000000, 0.022082170000000 ] - [ 0.114774230000000, 0.159349330000000, -2.787962130000000 ]- # 8 (Se) - [ -2.097171990904739, -0.780982393925313, 0.082919305191982 ] - [ -0.625630395609416, -2.356682929095261, -0.099456109606777 ] - [ 0.195387682948242, -0.019722733782882, -2.787962130000000 ]- # 9 (Se) - [ -2.491042525260559, -0.100770106149912, -0.164738172898191 ] - [ -0.200803876141237, -2.130170084739440, -0.180441654328223 ] - [ -0.254961297327001, -0.133042019440857, -1.583502460000000 ]- # 10 (Se) - [ -2.350973559717606, 0.281672730749996, -0.238636142898191 ] - [ 0.181638961309172, -2.270239050282394, 0.052446615671777 ] - [ -0.242698417327001, 0.154281950559143, -1.583502460000000 ]- # 11 (Se) - [ -1.813794890000000, 0.100551880000000, 0.000000000000000 ] - [ -0.100551880000000, -1.813794890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.337363330000000 ]- # 12 (Se) - [ -1.813794889910739, 0.100551879896080, 0.000000000000000 ] - [ -0.100551880103920, -1.813794890089261, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.337363330000000 ]- # 13 (Se) - [ -1.682723990000000, 0.386348730000000, -0.127591170000000 ] - [ 0.541700730000000, -2.771130930000000, -0.022082170000000 ] - [ -0.114774230000000, -0.159349330000000, -2.787962130000000 ]- # 14 (Se) - [ -2.097171990904739, -0.780982393925313, -0.082919305191982 ] - [ -0.625630395609416, -2.356682929095261, 0.099456109606777 ] - [ -0.195387682948242, 0.019722733782882, -2.787962130000000 ]- # 15 (Se) - [ -2.900886399129169, 0.161605664943969, -0.044671864808018 ] - [ 0.316957664951025, -1.552968520870831, -0.121538279606777 ] - [ 0.080613452948242, -0.179072063782882, -2.787962130000000 ]- # 16 (Se) - [ -2.900886399129169, 0.161605664943969, 0.044671864808018 ] - [ 0.316957664951025, -1.552968520870831, 0.121538279606777 ] - [ -0.080613452948242, 0.179072063782882, -2.787962130000000 ]- # 17 (Ag) - [ 0.448764770000000, 0.029600860000000, 0.000000000000000 ] - [ -0.029600860000000, 0.448764770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.443988420000000 ]- # 18 (Ag) - [ 0.448764770026277, 0.029600859969408, 0.000000000000000 ] - [ -0.029600860030592, 0.448764769973723, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.443988420000000 ]- # 19 (Pr) - [ 4.512950020000000, 0.573735520000000, -0.320646610000000 ] - [ 0.452673250000000, 3.799583010000000, -0.617798460000000 ] - [ 0.009650440000000, -0.247421650000000, 3.955090490000000 ]- # 20 (Pr) - [ 4.422372797297303, -0.504968033182764, -0.695352465405728 ] - [ -0.626030304824101, 3.890160232702696, -0.031211119810130 ] - [ -0.209448214513114, -0.132068351222416, 3.955090490000000 ]- # 21 (Pr) - [ 3.533476727729120, 0.112825919076823, 0.374705855405728 ] - [ -0.008236351350704, 4.779056302270880, -0.586587340189870 ] - [ 0.219098654513114, -0.115353298777584, 3.955090490000000 ]- # 22 (Pr) - [ 3.533476727729120, 0.112825919076823, -0.374705855405728 ] - [ -0.008236351350704, 4.779056302270880, 0.586587340189870 ] - [ -0.219098654513114, 0.115353298777584, 3.955090490000000 ]- # 23 (Pr) - [ 4.422372797297303, -0.504968033182764, 0.695352465405728 ] - [ -0.626030304824101, 3.890160232702696, 0.031211119810130 ] - [ 0.209448214513114, 0.132068351222416, 3.955090490000000 ]- # 24 (Pr) - [ 4.512950020000000, 0.573735520000000, 0.320646610000000 ] - [ 0.452673250000000, 3.799583010000000, 0.617798460000000 ] - [ -0.009650440000000, 0.247421650000000, 3.955090490000000 ]dielectric_constant: - [ 9.663873400000000, -0.000007690000000, 0.000000000000000 ] - [ 0.000007690000000, 9.663873389999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.212607900000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000094060, 0.0000000000000000 ] forces: - [ -0.1322448900000000, 0.0013586700000000, -0.0013109500000000 ] - [ 0.0018314100000000, -0.0000024400000000, -0.0026111500000000 ] - [ 0.0014004500000000, -0.0003091400000000, -0.0026014600000000 ] - [ 0.0014017300000000, 0.0003073300000000, -0.0026030000000000 ] - [ 0.0003568100000000, 0.0029679700000000, -0.0006578800000000 ] - [ 0.0004984400000000, 0.0031607400000000, -0.0006945700000000 ] - [ 0.0460634100000000, 0.0263905800000000, 0.0187565000000000 ] - [ -0.0008420300000000, -0.0024059400000000, -0.0015612400000000 ] - [ 0.0080650800000000, -0.0071300000000000, 0.0016897300000000 ] - [ -0.0025574800000000, 0.0023737600000000, -0.0006688700000000 ] - 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