# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45330a07-90b1-4a04-a22c-0abeef127926/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 Pr3CuSnSe7 / P6_3 (173) / materials id 17243](https://mdr.nims.go.jp/datasets/3d431112-21f1-49d8-837c-df7c06bc2f71) ## 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: - [ 10.566486550000000, -0.000000050000000, 0.000000000000000 ] # a - [ -5.283243240000000, 9.150845800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.179665870000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.497538060000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997538060000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.917270490000000, 0.488562520000000, 0.216729720000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.428707970000000, 0.917270490000000, 0.716729720000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.488562520000000, 0.571292030000000, 0.716729720000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.511437480000000, 0.428707970000000, 0.216729720000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.792796050000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.292796050000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.571292030000000, 0.082729510000000, 0.216729720000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.082729510000000, 0.511437480000000, 0.716729720000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.157883760000000, 0.256525110000000, 0.987568160000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.901358650000000, 0.157883760000000, 0.487568160000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.256525110000000, 0.098641350000000, 0.487568160000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.743474890000000, 0.901358650000000, 0.987568160000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.098641350000000, 0.842116240000000, 0.987568160000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.842116240000000, 0.743474890000000, 0.487568160000000 ] mass: 78.960000 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.889688580000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.389688580000000 ] mass: 118.710000 - symbol: Pr # 19 coordinates: [ 0.779530670000000, 0.644953980000000, 0.968027890000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.134576690000000, 0.779530670000000, 0.468027890000000 ] mass: 140.907650 - symbol: Pr # 21 coordinates: [ 0.644953980000000, 0.865423310000000, 0.468027890000000 ] mass: 140.907650 - symbol: Pr # 22 coordinates: [ 0.355046020000000, 0.134576690000000, 0.968027890000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.865423310000000, 0.220469330000000, 0.968027890000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.220469330000000, 0.355046020000000, 0.468027890000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.094638837422453, 0.054639757786503, 0.000000000000000 ] # a* - [ 0.000000000517104, 0.109279516296951, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161821046806856 ] # c*unit_cell: lattice: - [ 10.566486550000000, -0.000000050000000, 0.000000000000000 ] # a - [ -5.283243240000000, 9.150845800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.179665870000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.497538060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997538060000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.917270490000000, 0.488562520000000, 0.216729720000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.428707970000000, 0.917270490000000, 0.716729720000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.488562520000000, 0.571292030000000, 0.716729720000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.511437480000000, 0.428707970000000, 0.216729720000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.792796050000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.292796050000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.571292030000000, 0.082729510000000, 0.216729720000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.082729510000000, 0.511437480000000, 0.716729720000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.157883760000000, 0.256525110000000, 0.987568160000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.901358650000000, 0.157883760000000, 0.487568160000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.256525110000000, 0.098641350000000, 0.487568160000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.743474890000000, 0.901358650000000, 0.987568160000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.098641350000000, 0.842116240000000, 0.987568160000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.842116240000000, 0.743474890000000, 0.487568160000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.889688580000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.389688580000000 ] mass: 118.710000 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.779530670000000, 0.644953980000000, 0.968027890000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.134576690000000, 0.779530670000000, 0.468027890000000 ] mass: 140.907650 reduced_to: 20 - symbol: Pr # 21 coordinates: [ 0.644953980000000, 0.865423310000000, 0.468027890000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.355046020000000, 0.134576690000000, 0.968027890000000 ] mass: 140.907650 reduced_to: 22 - symbol: Pr # 23 coordinates: [ 0.865423310000000, 0.220469330000000, 0.968027890000000 ] mass: 140.907650 reduced_to: 23 - symbol: Pr # 24 coordinates: [ 0.220469330000000, 0.355046020000000, 0.468027890000000 ] mass: 140.907650 reduced_to: 24supercell: lattice: - [ 10.566486550000000, -0.000000050000000, 0.000000000000000 ] # a - [ -5.283243240000000, 9.150845800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.359331740000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248769030000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748769030000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498769030000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998769030000000 ] mass: 63.546000 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.917270490000000, 0.488562520000000, 0.108364860000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.917270490000000, 0.488562520000000, 0.608364860000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.428707970000000, 0.917270490000000, 0.358364860000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.428707970000000, 0.917270490000000, 0.858364860000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.488562520000000, 0.571292030000000, 0.358364860000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.488562520000000, 0.571292030000000, 0.858364860000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.511437480000000, 0.428707970000000, 0.108364860000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.511437480000000, 0.428707970000000, 0.608364860000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.396398025000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.896398025000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.146398025000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.646398025000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.571292030000000, 0.082729510000000, 0.108364860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.571292030000000, 0.082729510000000, 0.608364860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.082729510000000, 0.511437480000000, 0.358364860000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.082729510000000, 0.511437480000000, 0.858364860000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.157883760000000, 0.256525110000000, 0.493784080000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.157883760000000, 0.256525110000000, 0.993784080000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.901358650000000, 0.157883760000000, 0.243784080000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.901358650000000, 0.157883760000000, 0.743784080000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.256525110000000, 0.098641350000000, 0.243784080000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.256525110000000, 0.098641350000000, 0.743784080000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.743474890000000, 0.901358650000000, 0.493784080000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.743474890000000, 0.901358650000000, 0.993784080000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.098641350000000, 0.842116240000000, 0.493784080000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.098641350000000, 0.842116240000000, 0.993784080000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.842116240000000, 0.743474890000000, 0.243784080000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.842116240000000, 0.743474890000000, 0.743784080000000 ] mass: 78.960000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.444844290000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944844290000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194844290000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694844290000000 ] mass: 118.710000 reduced_to: 35 - symbol: Pr # 37 coordinates: [ 0.779530670000000, 0.644953980000000, 0.484013945000000 ] mass: 140.907650 reduced_to: 37 - symbol: Pr # 38 coordinates: [ 0.779530670000000, 0.644953980000000, 0.984013945000000 ] mass: 140.907650 reduced_to: 37 - symbol: Pr # 39 coordinates: [ 0.134576690000000, 0.779530670000000, 0.234013945000000 ] mass: 140.907650 reduced_to: 39 - symbol: Pr # 40 coordinates: [ 0.134576690000000, 0.779530670000000, 0.734013945000000 ] mass: 140.907650 reduced_to: 39 - symbol: Pr # 41 coordinates: [ 0.644953980000000, 0.865423310000000, 0.234013945000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 42 coordinates: [ 0.644953980000000, 0.865423310000000, 0.734013945000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 43 coordinates: [ 0.355046020000000, 0.134576690000000, 0.484013945000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 44 coordinates: [ 0.355046020000000, 0.134576690000000, 0.984013945000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 45 coordinates: [ 0.865423310000000, 0.220469330000000, 0.484013945000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 46 coordinates: [ 0.865423310000000, 0.220469330000000, 0.984013945000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 47 coordinates: [ 0.220469330000000, 0.355046020000000, 0.234013945000000 ] mass: 140.907650 reduced_to: 47 - symbol: Pr # 48 coordinates: [ 0.220469330000000, 0.355046020000000, 0.734013945000000 ] mass: 140.907650 reduced_to: 47born_effective_charge:- # 1 (Cu) - [ 0.292390900000000, 0.048040080000000, 0.000000000000000 ] - [ -0.048040080000000, 0.292390900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.202564050000000 ]- # 2 (Cu) - [ 0.292390899962121, 0.048040079914644, 0.000000000000000 ] - [ -0.048040080085356, 0.292390900037879, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.202564050000000 ]- # 3 (Se) - [ -2.175001610000000, -0.011897940000000, -0.227213770000000 ] - [ -0.058660680000000, -2.650621160000000, -0.428052740000000 ] - [ -0.368004670000000, -0.514624900000000, -1.659442350000000 ]- # 4 (Se) - [ -2.501163493857209, 0.246970331538285, 0.257097661576081 ] - [ 0.200207591288627, -2.324459276142791, -0.410799266703368 ] - [ 0.261675902403629, -0.576013843125022, -1.659442350000000 ]- # 5 (Se) - [ -2.562269051206422, -0.164928281007374, -0.484311431576081 ] - [ -0.211691021912236, -2.263353718793577, -0.017253473296632 ] - [ -0.629680572403629, 0.061388943125022, -1.659442350000000 ]- # 6 (Se) - [ -2.562269051206422, -0.164928281007374, 0.484311431576081 ] - [ -0.211691021912236, -2.263353718793577, 0.017253473296632 ] - [ 0.629680572403629, -0.061388943125022, -1.659442350000000 ]- # 7 (Se) - [ -2.029903890000000, 0.132071080000000, 0.000000000000000 ] - [ -0.132071080000000, -2.029903890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.276852180000000 ]- # 8 (Se) - [ -2.029903890104137, 0.132071079765339, 0.000000000000000 ] - [ -0.132071080234661, -2.029903889895862, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.276852180000000 ]- # 9 (Se) - [ -2.501163493857209, 0.246970331538285, -0.257097661576081 ] - [ 0.200207591288627, -2.324459276142791, 0.410799266703368 ] - [ -0.261675902403629, 0.576013843125022, -1.659442350000000 ]- # 10 (Se) - [ -2.175001610000000, -0.011897940000000, 0.227213770000000 ] - [ -0.058660680000000, -2.650621160000000, 0.428052740000000 ] - [ 0.368004670000000, 0.514624900000000, -1.659442350000000 ]- # 11 (Se) - [ -3.099903170000000, 0.056726240000000, -0.045307520000000 ] - [ 0.260404390000000, -1.719069240000000, -0.154267980000000 ] - [ 0.044500370000000, -0.152207430000000, -2.485622180000000 ]- # 12 (Se) - [ -2.201599313252229, -0.779040363635477, 0.110946229546636 ] - [ -0.575362213110165, -2.617373096747771, -0.116371453207202 ] - [ 0.154065686076881, -0.037565264247236, -2.485622180000000 ]- # 13 (Se) - [ -1.926956131470618, 0.416796897272724, -0.156253749546636 ] - [ 0.620475049876669, -2.892016278529381, -0.037896526792798 ] - [ -0.109565316076881, -0.114642165752764, -2.485622180000000 ]- # 14 (Se) - [ -1.926956131470618, 0.416796897272724, 0.156253749546636 ] - [ 0.620475049876669, -2.892016278529381, 0.037896526792798 ] - [ 0.109565316076881, 0.114642165752764, -2.485622180000000 ]- # 15 (Se) - [ -2.201599313252229, -0.779040363635477, -0.110946229546636 ] - [ -0.575362213110165, -2.617373096747771, 0.116371453207202 ] - [ -0.154065686076881, 0.037565264247236, -2.485622180000000 ]- # 16 (Se) - [ -3.099903170000000, 0.056726240000000, 0.045307520000000 ] - [ 0.260404390000000, -1.719069240000000, 0.154267980000000 ] - [ -0.044500370000000, 0.152207430000000, -2.485622180000000 ]- # 17 (Sn) - [ 2.922283520000000, -0.183816790000000, 0.000000000000000 ] - [ 0.183816790000000, 2.922283520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.408717250000000 ]- # 18 (Sn) - [ 2.922283520144938, -0.183816789673399, 0.000000000000000 ] - [ 0.183816790326601, 2.922283519855061, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.408717250000000 ]- # 19 (Pr) - [ 3.643988010000000, 0.160605240000000, 0.388516870000000 ] - [ 0.001219420000000, 5.210760160000000, -0.593585840000000 ] - [ 0.189486000000000, 0.106714580000000, 3.700254820000000 ]- # 20 (Pr) - [ 4.748994989086566, -0.639195497411295, 0.708318851732278 ] - [ -0.798581316463427, 4.105753180913435, 0.039672559907476 ] - [ 0.002325462555882, 0.217456979636904, 3.700254820000000 ]- # 21 (Pr) - [ 4.889139255696552, 0.717668985281745, -0.319801981732278 ] - [ 0.558283168277025, 3.965608914303448, -0.633258399907477 ] - [ 0.187160537444118, -0.110742399636904, 3.700254820000000 ]- # 22 (Pr) - [ 4.889139255696552, 0.717668985281745, 0.319801981732278 ] - [ 0.558283168277025, 3.965608914303448, 0.633258399907477 ] - [ -0.187160537444118, 0.110742399636904, 3.700254820000000 ]- # 23 (Pr) - [ 4.748994989086566, -0.639195497411295, -0.708318851732278 ] - [ -0.798581316463427, 4.105753180913435, -0.039672559907476 ] - [ -0.002325462555882, -0.217456979636904, 3.700254820000000 ]- # 24 (Pr) - [ 3.643988010000000, 0.160605240000000, -0.388516870000000 ] - [ 0.001219420000000, 5.210760160000000, 0.593585840000000 ] - [ -0.189486000000000, -0.106714580000000, 3.700254820000000 ]dielectric_constant: - [ 10.627772999999999, -0.000182490000000, 0.000000000000000 ] - [ 0.000182490000000, 10.627772999999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.692749800000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000473194, 0.0000000000000000 ] forces: - [ -0.0744939900000000, -0.0010502300000000, -0.0001832400000000 ] - [ -0.0000141300000000, -0.0000067400000000, -0.0003060600000000 ] - [ 0.0003717500000000, 0.0000452200000000, -0.0002983500000000 ] - [ 0.0003709100000000, -0.0000287500000000, -0.0003188100000000 ] - [ -0.0043629700000000, -0.0005564600000000, -0.0013496700000000 ] - [ -0.0040458000000000, -0.0004459700000000, -0.0008783800000000 ] - [ -0.0011234200000000, -0.0037461800000000, -0.0009944200000000 ] - [ -0.0016079500000000, -0.0037706200000000, -0.0008652800000000 ] - [ -0.0020755700000000, 0.0033422700000000, -0.0008315600000000 ] - [ -0.0024734500000000, 0.0032357300000000, -0.0009193300000000 ] - [ 0.0021622500000000, -0.0035808700000000, -0.0004656800000000 ] - 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