# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/487657f5-ca53-453e-aa0a-a308eac6a64e/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 Cd(InSe2)2 / I-42m (121) / materials id 568661](https://mdr.nims.go.jp/datasets/5c204d77-047b-4c8c-b6b7-fa573046d88f)

## 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: "I-42m"  number: 121  Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.883497760000000,     2.883497760000000,     5.857151925000000 ] # a  - [     2.883497760000000,    -2.883497760000000,     5.857151925000000 ] # b  - [     2.883497760000000,     2.883497760000000,    -5.857151925000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: In # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: Se # 4    coordinates: [  0.332076340000000,  0.894145640000000,  1.000000000000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.667923660000000,  0.667923660000000,  0.562069300000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.894145640000000,  0.332076340000000,  1.000000000000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.105854360000000,  0.105854360000000,  0.437930700000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.173400516184205,     0.085365721497825 ] # a*  - [     0.173400516184205,     0.000000000000000,     0.085365721497825 ] # b*  - [     0.173400516184205,     0.173400516184205,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.766995520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.766995520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.714303850000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Se # 7    coordinates: [  0.281034650000000,  0.718965350000000,  0.613110990000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.781034650000000,  0.781034650000000,  0.886889010000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.718965350000000,  0.281034650000000,  0.613110990000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.218965350000000,  0.218965350000000,  0.886889010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.781034650000000,  0.218965350000000,  0.113110990000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 12    coordinates: [  0.281034650000000,  0.281034650000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 13    coordinates: [  0.218965350000000,  0.781034650000000,  0.113110990000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 14    coordinates: [  0.718965350000000,  0.718965350000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 10supercell:  lattice:  - [    17.300986559999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.300986559999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.714303850000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: In # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 28  - 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symbol: Se # 56    coordinates: [  0.427011550000000,  0.239655116666667,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.760344883333333,  0.239655116666667,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.093678216666667,  0.572988450000000,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.427011550000000,  0.572988450000000,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.760344883333333,  0.572988450000000,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.093678216666667,  0.906321783333333,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 62    coordinates: [  0.427011550000000,  0.906321783333333,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 63    coordinates: [  0.760344883333333,  0.906321783333333,  0.613110990000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 64    coordinates: [  0.260344883333333,  0.260344883333333,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.593678216666667,  0.260344883333333,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 66    coordinates: [  0.927011550000000,  0.260344883333333,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 67    coordinates: [  0.260344883333333,  0.593678216666667,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 68    coordinates: [  0.593678216666667,  0.593678216666667,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 69    coordinates: [  0.927011550000000,  0.593678216666667,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 70    coordinates: [  0.260344883333333,  0.927011550000000,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 71    coordinates: [  0.593678216666667,  0.927011550000000,  0.886889010000000 ]    mass: 78.960000    reduced_to: 64  - 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symbol: Se # 104    coordinates: [  0.427011550000000,  0.427011550000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 105    coordinates: [  0.760344883333333,  0.427011550000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 106    coordinates: [  0.093678216666667,  0.760344883333333,  0.386889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 107    coordinates: [  0.427011550000000,  0.760344883333333,  0.386889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 108    coordinates: [  0.760344883333333,  0.760344883333333,  0.386889010000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 109    coordinates: [  0.072988450000000,  0.260344883333333,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 110    coordinates: [  0.406321783333333,  0.260344883333333,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 111    coordinates: [  0.739655116666667,  0.260344883333333,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 112    coordinates: [  0.072988450000000,  0.593678216666667,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 113    coordinates: [  0.406321783333333,  0.593678216666667,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 114    coordinates: [  0.739655116666667,  0.593678216666667,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 115    coordinates: [  0.072988450000000,  0.927011550000000,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 116    coordinates: [  0.406321783333333,  0.927011550000000,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 117    coordinates: [  0.739655116666667,  0.927011550000000,  0.113110990000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 118    coordinates: [  0.239655116666667,  0.239655116666667,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 119    coordinates: [  0.572988450000000,  0.239655116666667,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 120    coordinates: [  0.906321783333333,  0.239655116666667,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 121    coordinates: [  0.239655116666667,  0.572988450000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 122    coordinates: [  0.572988450000000,  0.572988450000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 123    coordinates: [  0.906321783333333,  0.572988450000000,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 124    coordinates: [  0.239655116666667,  0.906321783333333,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 125    coordinates: [  0.572988450000000,  0.906321783333333,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82  - symbol: Se # 126    coordinates: [  0.906321783333333,  0.906321783333333,  0.386889010000000 ]    mass: 78.960000    reduced_to: 82born_effective_charge:- # 1 (Cd)  - [  2.311798370000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.311798370000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.535058240000000 ]- # 2 (In)  - [  3.037876330000000, -0.661667910000000,  0.000000000000000 ]  - [  0.661667910000000,  3.037876330000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.603155700000000 ]- # 3 (In)  - [  3.037876330000000,  0.661667910000000, -0.000000000000000 ]  - [ -0.661667910000000,  3.037876330000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.603155700000000 ]- # 4 (Se)  - [ -2.096887760000000, -0.861430100000000, -0.327068700000000 ]  - [ -0.861430100000000, -2.096887760000000,  0.327068700000000 ]  - [ -0.297178350000000,  0.297178350000000, -1.935342410000000 ]- # 5 (Se)  - [ -2.096887760000000,  0.861430100000000,  0.327068700000000 ]  - [  0.861430100000000, -2.096887760000000,  0.327068700000000 ]  - [  0.297178350000000,  0.297178350000000, -1.935342410000000 ]- # 6 (Se)  - [ -2.096887760000000, -0.861430100000000,  0.327068700000000 ]  - [ -0.861430100000000, -2.096887760000000, -0.327068700000000 ]  - [  0.297178350000000, -0.297178350000000, -1.935342410000000 ]- # 7 (Se)  - [ -2.096887760000000,  0.861430100000000, -0.327068700000000 ]  - [  0.861430100000000, -2.096887760000000, -0.327068700000000 ]  - [ -0.297178350000000, -0.297178350000000, -1.935342410000000 ]dielectric_constant:  - [ 17.694991609999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 17.694991609999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.465878869999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0617904300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005483100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005458900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001485400000000,  0.0000002700000000,  0.0002096400000000 ]  - [   0.0001997200000000,  0.0002610400000000,  0.0002179400000000 ]  - 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[   0.0164228700000000,  0.0142510600000000,  0.0093203500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0409271800000000 ]  - [   0.0000003600000000, -0.0002096600000000, -0.0003772800000000 ]  - [  -0.0000003600000000,  0.0002096600000000, -0.0003772800000000 ]  - [  -0.0002096600000000,  0.0000003600000000, -0.0003772800000000 ]  - [  -0.0002191200000000, -0.0002191200000000, -0.0005033300000000 ]  - [  -0.0002189500000000,  0.0002189500000000, -0.0005027600000000 ]  - [   0.0002096600000000, -0.0000003600000000, -0.0003772800000000 ]  - [   0.0002189500000000, -0.0002189500000000, -0.0005027600000000 ]  - [   0.0002191200000000,  0.0002191200000000, -0.0005033300000000 ]  - [   0.0004742100000000,  0.0004742100000000,  0.0007637200000000 ]  - [  -0.0000841600000000,  0.0000000400000000,  0.0000773300000000 ]  - [   0.0004722200000000, -0.0004722200000000,  0.0007608400000000 ]  - 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