# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a30c68a-1f39-42d7-95d4-54001fcffaca/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 / P-3m1 (164) / materials id 567402](https://mdr.nims.go.jp/datasets/6b079354-35c9-4826-af81-21d527d4995e)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.221904690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110952340000000,     3.656276710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.094686529999997 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250024500000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.416667960000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.083338770000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.583332040000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.916661230000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.749975500000000 ]    mass: 112.411000  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.375177720000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.124827260000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.875172740000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.958146490000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.541852110000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.458147890000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.791466500000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.208533500000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.708491460000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.624822280000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.291508540000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.041853510000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.236859918313315,     0.136751137420258,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273502275488334,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.024334046185508 ] # c*unit_cell:  lattice:  - [     4.221904690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110952340000000,     3.656276710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.094686529999997 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250024500000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.416667960000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.083338770000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.583332040000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.916661230000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.749975500000000 ]    mass: 112.411000    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.375177720000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.124827260000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.875172740000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.958146490000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.541852110000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.458147890000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.791466500000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.208533500000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.708491460000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.624822280000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.291508540000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.041853510000000 ]    mass: 126.904470    reduced_to: 18supercell:  lattice:  - [     8.443809379999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.221904680000000,     7.312553420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.094686529999997 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.250024500000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.250024500000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.250024500000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.250024500000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.416667960000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.416667960000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.416667960000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.416667960000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.083338770000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.083338770000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.083338770000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.083338770000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.583332040000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.583332040000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.583332040000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.583332040000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.916661230000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.916661230000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.916661230000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.916661230000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.749975500000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.749975500000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.749975500000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.749975500000000 ]    mass: 112.411000    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.375177720000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.375177720000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.375177720000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.375177720000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.124827260000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.124827260000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.124827260000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.124827260000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.875172740000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.875172740000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.875172740000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.875172740000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.958146490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.958146490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.958146490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.958146490000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.541852110000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.541852110000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.541852110000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.541852110000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.458147890000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.458147890000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.458147890000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.458147890000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.791466500000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.791466500000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.791466500000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.791466500000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.208533500000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.208533500000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.208533500000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.208533500000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.708491460000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.708491460000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.708491460000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.708491460000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.624822280000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.624822280000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.624822280000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.624822280000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.291508540000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.291508540000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.291508540000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.291508540000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.041853510000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.041853510000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.041853510000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.041853510000000 ]    mass: 126.904470    reduced_to: 69born_effective_charge:- # 1 (Cd)  - [  3.017194660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.017194660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.683690470000000 ]- # 2 (Cd)  - [  3.021820150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.021820150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681876360000000 ]- # 3 (Cd)  - [  3.034544770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.034544770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.691345620000000 ]- # 4 (Cd)  - [  3.021820150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.021820150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681876360000000 ]- # 5 (Cd)  - [  3.034544770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.034544770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.691345620000000 ]- # 6 (Cd)  - [  3.017194660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.017194660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.683690470000000 ]- # 7 (I)  - [ -1.501051000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.501051000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.845055260000000 ]- # 8 (I)  - [ -1.503052640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.503052640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.836309380000000 ]- # 9 (I)  - [ -1.503052640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.503052640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.836309380000000 ]- # 10 (I)  - [ -1.521337100000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.521337090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.847451200000000 ]- # 11 (I)  - [ -1.531831520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.531831520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.844927670000000 ]- # 12 (I)  - [ -1.531831520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.531831520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.844927670000000 ]- # 13 (I)  - [ -1.501866630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.501866630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.847119060000000 ]- # 14 (I)  - [ -1.501866630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.501866630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.847119060000000 ]- # 15 (I)  - [ -1.514420700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.514420700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.836049900000000 ]- # 16 (I)  - [ -1.501051000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.501051000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.845055260000000 ]- # 17 (I)  - 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