# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/150b5664-d311-41aa-8f27-6700fdfb0aef/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 PbI2 / P3m1 (156) / materials id 680205](https://mdr.nims.go.jp/datasets/0e4c9fe8-cb78-4a23-ab87-d983364151ee) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.525161620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.262580810000000, 3.918904920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 104.904156130000004 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016633530000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949880230000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616753330000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416752000000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.483249660000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816791680000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349996660000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.683255860000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.216740810000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.550000460000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083332930000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283237150000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150023350000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.883337220000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750015210000000 ] mass: 207.200000 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732205990000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567808550000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167828860000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367804710000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901146920000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967682050000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634568090000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265425490000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.234554580000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532192140000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398947800000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701056850000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865528840000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767824140000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.465439100000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.434566360000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.198937890000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101137740000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.598949900000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998827840000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.132217160000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065528680000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034439580000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.301038290000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332186820000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932066660000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834608300000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665444050000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.798986340000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501050220000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.220986582132286, 0.127586662653709, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.255173325307418, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.009532510787855 ] # c*unit_cell: lattice: - [ 4.525161620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.262580810000000, 3.918904920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 104.904156130000004 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016633530000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949880230000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616753330000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416752000000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.483249660000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816791680000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349996660000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.683255860000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.216740810000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.550000460000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083332930000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283237150000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150023350000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.883337220000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750015210000000 ] mass: 207.200000 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732205990000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567808550000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167828860000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367804710000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901146920000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967682050000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634568090000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265425490000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.234554580000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532192140000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398947800000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701056850000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865528840000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767824140000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.465439100000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.434566360000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.198937890000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101137740000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.598949900000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998827840000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.132217160000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065528680000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034439580000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.301038290000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332186820000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932066660000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834608300000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665444050000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.798986340000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501050220000000 ] mass: 126.904470 reduced_to: 45supercell: lattice: - [ 4.525161620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.262580810000000, 3.918904920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 104.904156130000004 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016633530000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949880230000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616753330000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416752000000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.483249660000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816791680000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349996660000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.683255860000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.216740810000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.550000460000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083332930000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283237150000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150023350000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.883337220000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750015210000000 ] mass: 207.200000 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732205990000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567808550000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167828860000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367804710000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901146920000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967682050000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634568090000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265425490000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.234554580000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532192140000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398947800000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701056850000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865528840000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767824140000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.465439100000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.434566360000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.198937890000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101137740000000 ] mass: 126.904470 reduced_to: 33 - 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