# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0df57a1-5158-4e35-beac-d85ee0b94faf/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 Pr3CuGeSe7 / P6_3 (173) / materials id 571347](https://mdr.nims.go.jp/datasets/cc0f8ae2-d1bd-41c4-976e-b6ea2fcf2182) ## 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: - [ 10.545070500000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.272535240000000, 9.132298940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.048222410000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.774163430000000, 0.129680840000000, 0.747556010000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.355517410000000, 0.225836570000000, 0.747556010000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.870319160000000, 0.644482590000000, 0.747556010000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.129680840000000, 0.355517410000000, 0.247556010000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.644482590000000, 0.774163430000000, 0.247556010000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.225836570000000, 0.870319160000000, 0.247556010000000 ] mass: 140.907650 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223427740000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723427740000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.829475850000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329475850000000 ] mass: 72.640000 - symbol: Se # 11 coordinates: [ 0.255990990000000, 0.162413290000000, 0.233443250000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.093577720000000, 0.255990990000000, 0.733443250000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.420577450000000, 0.517737910000000, 0.987931200000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944105030000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.162413290000000, 0.906422280000000, 0.733443250000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.444105030000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.097160460000000, 0.579422550000000, 0.987931200000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.517737910000000, 0.097160460000000, 0.487931200000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.902839540000000, 0.420577450000000, 0.487931200000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.906422280000000, 0.744009010000000, 0.233443250000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.482262090000000, 0.902839540000000, 0.987931200000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.744009010000000, 0.837586710000000, 0.733443250000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.837586710000000, 0.093577720000000, 0.233443250000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.579422550000000, 0.482262090000000, 0.487931200000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.094831039877355, 0.054750726283079, 0.000000000000000 ] # a* - [ 0.000000000207683, 0.109501452773842, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165337835187182 ] # c*unit_cell: lattice: - [ 10.545070500000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.272535240000000, 9.132298940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.048222410000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.774163430000000, 0.129680840000000, 0.747556010000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.355517410000000, 0.225836570000000, 0.747556010000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.870319160000000, 0.644482590000000, 0.747556010000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.129680840000000, 0.355517410000000, 0.247556010000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.644482590000000, 0.774163430000000, 0.247556010000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.225836570000000, 0.870319160000000, 0.247556010000000 ] mass: 140.907650 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223427740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723427740000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.829475850000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329475850000000 ] mass: 72.640000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.255990990000000, 0.162413290000000, 0.233443250000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.093577720000000, 0.255990990000000, 0.733443250000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.420577450000000, 0.517737910000000, 0.987931200000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944105030000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.162413290000000, 0.906422280000000, 0.733443250000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.444105030000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.097160460000000, 0.579422550000000, 0.987931200000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.517737910000000, 0.097160460000000, 0.487931200000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.902839540000000, 0.420577450000000, 0.487931200000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.906422280000000, 0.744009010000000, 0.233443250000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.482262090000000, 0.902839540000000, 0.987931200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.744009010000000, 0.837586710000000, 0.733443250000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.837586710000000, 0.093577720000000, 0.233443250000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.579422550000000, 0.482262090000000, 0.487931200000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.545070500000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.272535240000000, 9.132298940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.096444820000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.774163430000000, 0.129680840000000, 0.373778005000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.774163430000000, 0.129680840000000, 0.873778005000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.355517410000000, 0.225836570000000, 0.373778005000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.355517410000000, 0.225836570000000, 0.873778005000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.870319160000000, 0.644482590000000, 0.373778005000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.870319160000000, 0.644482590000000, 0.873778005000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.129680840000000, 0.355517410000000, 0.123778005000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.129680840000000, 0.355517410000000, 0.623778005000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.644482590000000, 0.774163430000000, 0.123778005000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.644482590000000, 0.774163430000000, 0.623778005000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.225836570000000, 0.870319160000000, 0.123778005000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.225836570000000, 0.870319160000000, 0.623778005000000 ] mass: 140.907650 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111713870000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611713870000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361713870000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861713870000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414737925000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914737925000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164737925000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664737925000000 ] mass: 72.640000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.255990990000000, 0.162413290000000, 0.116721625000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.255990990000000, 0.162413290000000, 0.616721625000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.093577720000000, 0.255990990000000, 0.366721625000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.093577720000000, 0.255990990000000, 0.866721625000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.420577450000000, 0.517737910000000, 0.493965600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.420577450000000, 0.517737910000000, 0.993965600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472052515000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972052515000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.162413290000000, 0.906422280000000, 0.366721625000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.162413290000000, 0.906422280000000, 0.866721625000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222052515000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722052515000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.097160460000000, 0.579422550000000, 0.493965600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.097160460000000, 0.579422550000000, 0.993965600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.517737910000000, 0.097160460000000, 0.243965600000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.517737910000000, 0.097160460000000, 0.743965600000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.902839540000000, 0.420577450000000, 0.243965600000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.902839540000000, 0.420577450000000, 0.743965600000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.906422280000000, 0.744009010000000, 0.116721625000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.906422280000000, 0.744009010000000, 0.616721625000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.482262090000000, 0.902839540000000, 0.493965600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.482262090000000, 0.902839540000000, 0.993965600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.744009010000000, 0.837586710000000, 0.366721625000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.744009010000000, 0.837586710000000, 0.866721625000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.837586710000000, 0.093577720000000, 0.116721625000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.837586710000000, 0.093577720000000, 0.616721625000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.579422550000000, 0.482262090000000, 0.243965600000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.579422550000000, 0.482262090000000, 0.743965600000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Pr) - [ 4.792621350000000, -0.716810350000000, 0.299010040000000 ] - [ -0.575934400000000, 3.792253180000000, -0.653383040000000 ] - [ -0.106565660000000, -0.145772630000000, 3.716449130000000 ]- # 2 (Pr) - [ 4.602120119690596, 0.685920335689143, -0.715351330772512 ] - [ 0.826796287748532, 3.982754410309405, 0.067741228701536 ] - [ -0.072959970936862, 0.165174883754460, 3.716449130000000 ]- # 3 (Pr) - [ 3.482570325478795, -0.180423910942705, 0.416341290772512 ] - [ -0.039547962138725, 5.102304204521205, 0.585641811298464 ] - [ 0.179525630936862, -0.019402253754460, 3.716449130000000 ]- # 4 (Pr) - [ 3.482570325478795, -0.180423910942705, -0.416341290772512 ] - [ -0.039547962138725, 5.102304204521205, -0.585641811298464 ] - [ -0.179525630936862, 0.019402253754460, 3.716449130000000 ]- # 5 (Pr) - [ 4.602120119690596, 0.685920335689143, 0.715351330772512 ] - [ 0.826796287748532, 3.982754410309405, -0.067741228701536 ] - [ 0.072959970936862, -0.165174883754460, 3.716449130000000 ]- # 6 (Pr) - [ 4.792621350000000, -0.716810350000000, -0.299010040000000 ] - [ -0.575934400000000, 3.792253180000000, 0.653383040000000 ] - [ 0.106565660000000, 0.145772630000000, 3.716449130000000 ]- # 7 (Cu) - [ 0.261615960000000, -0.026590850000000, 0.000000000000000 ] - [ 0.026590850000000, 0.261615970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.256961960000000 ]- # 8 (Cu) - [ 0.261615967512562, -0.026590845617792, 0.000000000000000 ] - [ 0.026590854382208, 0.261615962487438, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.256961960000000 ]- # 9 (Ge) - [ 2.535548450000000, 0.223859420000000, 0.000000000000000 ] - [ -0.223859420000000, 2.535548450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.131835180000000 ]- # 10 (Ge) - [ 2.535548449894246, 0.223859419561548, 0.000000000000000 ] - [ -0.223859420438452, 2.535548450105754, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.131835180000000 ]- # 11 (Se) - [ -2.117502950000000, 0.789289450000000, 0.070863310000000 ] - [ 0.609899470000000, -2.466088330000000, 0.090884230000000 ] - [ 0.166724100000000, 0.026402780000000, -2.541278120000000 ]- # 12 (Se) - [ -2.984808559880183, -0.109160341364650, -0.043276396867848 ] - [ -0.288550324269783, -1.598782720119817, 0.106811541644889 ] - [ 0.060496571654453, 0.157588695919718, -2.541278120000000 ]- # 13 (Se) - [ -2.079212070000000, 0.065573060000000, 0.119430500000000 ] - [ 0.167607060000000, -2.529032590000000, -0.400825640000000 ] - [ 0.163322650000000, -0.371103720000000, -1.585496700000000 ]- # 14 (Se) - [ -1.886722320000000, -0.101988630000000, 0.000000000000000 ] - [ 0.101988630000000, -1.886722310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157820080000000 ]- # 15 (Se) - [ -1.773075410335517, -0.411044136673903, 0.114139706867848 ] - [ -0.590434118145303, -2.810515869664484, -0.015927311644889 ] - [ 0.106227528345547, -0.131185915919718, -2.541278120000000 ]- # 16 (Se) - [ -1.886722312451819, -0.101988625470118, 0.000000000000000 ] - [ 0.101988634529882, -1.886722317548181, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157820080000000 ]- # 17 (Se) - [ -2.517547413690166, 0.085465969095456, -0.406840436518464 ] - [ 0.187499968426248, -2.090697246309834, 0.096982972647881 ] - [ -0.403046574116432, 0.044110296463455, -1.585496700000000 ]- # 18 (Se) - [ -2.315607506187147, -0.304090028130745, -0.287409936518464 ] - [ -0.202056029132936, -2.292637153812853, -0.303842667352119 ] - [ -0.239723924116431, -0.326993423536545, -1.585496700000000 ]- # 19 (Se) - [ -2.517547413690166, 0.085465969095456, 0.406840436518464 ] - [ 0.187499968426248, -2.090697246309834, -0.096982972647881 ] - [ 0.403046574116432, -0.044110296463455, -1.585496700000000 ]- # 20 (Se) - [ -2.984808559880183, -0.109160341364650, 0.043276396867848 ] - [ -0.288550324269783, -1.598782720119817, -0.106811541644889 ] - [ -0.060496571654453, -0.157588695919718, -2.541278120000000 ]- # 21 (Se) - [ -2.315607506187147, -0.304090028130745, 0.287409936518464 ] - [ -0.202056029132936, -2.292637153812853, 0.303842667352119 ] - [ 0.239723924116431, 0.326993423536545, -1.585496700000000 ]- # 22 (Se) - [ -2.117502950000000, 0.789289450000000, -0.070863310000000 ] - [ 0.609899470000000, -2.466088330000000, -0.090884230000000 ] - [ -0.166724100000000, -0.026402780000000, -2.541278120000000 ]- # 23 (Se) - [ -1.773075410335517, -0.411044136673903, -0.114139706867848 ] - [ -0.590434118145303, -2.810515869664484, 0.015927311644889 ] - [ -0.106227528345547, 0.131185915919718, -2.541278120000000 ]- # 24 (Se) - [ -2.079212070000000, 0.065573060000000, -0.119430500000000 ] - [ 0.167607060000000, -2.529032590000000, 0.400825640000000 ] - [ -0.163322650000000, 0.371103720000000, -1.585496700000000 ]dielectric_constant: - [ 10.407037350000000, -0.000068100000000, 0.000000000000000 ] - [ 0.000068100000000, 10.407037350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.069303789999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000189662, 0.0000000000000000 ] forces: - [ -0.0782278200000000, 0.0032784100000000, -0.0061422600000000 ] - [ 0.0011178200000000, 0.0007722900000000, -0.0008382400000000 ] - [ 0.0092447400000000, -0.0011571100000000, -0.0017838800000000 ] - [ -0.0002930800000000, -0.0011968500000000, -0.0014426100000000 ] - [ 0.0007697600000000, -0.0037276600000000, -0.0005799800000000 ] - [ -0.0012173300000000, 0.0006678600000000, -0.0016447200000000 ] - [ 0.0002738900000000, 0.0006835700000000, -0.0060911200000000 ] - [ 0.0018063200000000, 0.0005140300000000, 0.0028124700000000 ] - [ 0.0000403000000000, 0.0005219400000000, -0.0027780400000000 ] - [ -0.0011866400000000, 0.0001819500000000, -0.0001320600000000 ] - [ 0.0003928900000000, 0.0014761000000000, -0.0013163900000000 ] - [ 0.0004062100000000, -0.0003665900000000, -0.0017664700000000 ] - [ 0.0001517100000000, 0.0000464200000000, -0.0009592700000000 ] - 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