# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/775ccdaf-357a-4176-9d93-fdb9e41eb30b/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 CdI2 / P3m1 (156) / materials id 680133](https://mdr.nims.go.jp/datasets/dab339c1-9d6e-4fc7-a7a1-a471b85bba1a) ## 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: - [ 4.221859330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110929660000000, 3.656237430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.401203589999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485294230000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779428770000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661754490000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191161940000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.544113610000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720596070000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.955880090000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897050770000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426472440000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.838237560000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132355130000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.014716150000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308805810000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.073524130000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249989210000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367645580000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602936510000000 ] mass: 112.411000 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411827220000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.323456920000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441121780000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558764000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.941235630000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705950250000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.147004040000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353001480000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647110670000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294161830000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.882406860000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.970531120000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205811920000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470652800000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.676405230000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117709830000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.382296630000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.058880420000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.029366760000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764787250000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000071820000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.529470590000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.176520890000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617587120000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235345620000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911701350000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088174750000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794078260000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823594670000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588293120000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.735245510000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.264639780000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.852887560000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499943780000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236862463155541, 0.136752606576671, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273505213801173, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.008590976460366 ] # c*unit_cell: lattice: - [ 4.221859330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110929660000000, 3.656237430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.401203589999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485294230000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779428770000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661754490000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191161940000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.544113610000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720596070000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.955880090000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897050770000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426472440000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.838237560000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132355130000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.014716150000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308805810000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.073524130000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249989210000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367645580000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602936510000000 ] mass: 112.411000 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411827220000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.323456920000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441121780000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558764000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.941235630000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705950250000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.147004040000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353001480000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647110670000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294161830000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.882406860000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.970531120000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205811920000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470652800000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.676405230000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117709830000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.382296630000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.058880420000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.029366760000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764787250000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000071820000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.529470590000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.176520890000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617587120000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235345620000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911701350000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088174750000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794078260000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823594670000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588293120000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.735245510000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.264639780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.852887560000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499943780000000 ] mass: 126.904470 reduced_to: 51supercell: lattice: - [ 4.221859330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110929660000000, 3.656237430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.401203589999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485294230000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779428770000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661754490000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191161940000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.544113610000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720596070000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.955880090000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897050770000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426472440000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.838237560000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132355130000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.014716150000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308805810000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.073524130000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249989210000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367645580000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602936510000000 ] mass: 112.411000 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411827220000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.323456920000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441121780000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558764000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.941235630000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705950250000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.147004040000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353001480000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647110670000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294161830000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.882406860000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.970531120000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205811920000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470652800000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.676405230000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117709830000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.382296630000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.058880420000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.029366760000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764787250000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000071820000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.529470590000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.176520890000000 ] mass: 126.904470 reduced_to: 40 - 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