# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf04e530-e2c7-42f4-bb94-7c2efd4cc4cc/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 / R-3m (166) / materials id 540789](https://mdr.nims.go.jp/datasets/e067e2a2-b7a8-4ca9-95f2-837c9dd62186) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.262262710000002, 1.306117983333332, 14.007530053333319 ] # a - [ -2.262262709999998, 1.306117983333332, 14.007530053333319 ] # b - [ 0.000000000000002, -2.612235966666668, 14.007530053333319 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 207.200000 - symbol: I # 3 coordinates: [ 0.122191780000000, 0.122191780000000, 0.122191780000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.877808220000000, 0.877808210000001, 0.877808220000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.288875780000000, 0.288875780000001, 0.288875780000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.711124220000000, 0.711124210000000, 0.711124220000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.221017655372130, 0.127604602948133, 0.023796724480631 ] # a* - [ -0.221017655372130, 0.127604602948133, 0.023796724480631 ] # b* - [ -0.000000000000000, -0.255209205896267, 0.023796724480631 ] # c*unit_cell: lattice: - [ 4.524525420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.262262710000000, 3.918353950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 42.022590160000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122191780000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211141550000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288875780000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044457550000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.455525110000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.544474890000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.622209110000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.377790890000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788858450000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.877808220000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.955542450000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711124220000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 9.049050840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.524525420000000, 7.836707900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 42.022590160000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 5 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122191780000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.122191780000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122191780000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.122191780000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.211141550000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.211141550000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.211141550000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.211141550000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288875780000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.288875780000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.288875780000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.288875780000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.044457550000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.044457550000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.044457550000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.044457550000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.455525110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.455525110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.455525110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.455525110000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.544474890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.544474890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.544474890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.544474890000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.622209110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.622209110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.622209110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.622209110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.377790890000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.377790890000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.377790890000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.377790890000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.788858450000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.788858450000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.788858450000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.788858450000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.877808220000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877808220000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.877808220000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.877808220000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.955542450000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.955542450000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.955542450000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.955542450000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711124220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.711124220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.711124220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.711124220000000 ] mass: 126.904470 reduced_to: 37born_effective_charge:- # 1 (Pb) - [ 4.029379890000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.029379890000000, 0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 1.851240110000000 ]- # 2 (Pb) - [ 4.085683320000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.085683320000000, 0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 1.814187920000000 ]- # 3 (I) - 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