# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78beb6bb-220b-4dff-82ef-8ddab04a72ea/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 570671](https://mdr.nims.go.jp/datasets/234f1e7f-d5fb-456e-bf20-d781d51e9ae3)

## 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: "P3m1"  number: 156  Hall_symbol: "P 3 -2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.221929720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110964880000000,     3.656298400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.102980340000002 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.541964030000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.041890940000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.708649070000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.375274510000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.208579120000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.875279640000000 ]    mass: 112.411000  - symbol: I  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.083381780000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.416763780000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.667178030000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.750130470000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.916765970000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.333800620000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000420130000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.833814690000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.500486420000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.583447690000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.250069140000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.167104030000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.236858514073039,     0.136750327800699,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273500653010159,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.024329136031696 ] # c*unit_cell:  lattice:  - [     4.221929720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110964880000000,     3.656298400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.102980340000002 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.541964030000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.041890940000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.708649070000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.375274510000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.208579120000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.875279640000000 ]    mass: 112.411000    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.083381780000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.416763780000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.667178030000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.750130470000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.916765970000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.333800620000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000420130000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.833814690000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.500486420000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.583447690000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.250069140000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.167104030000000 ]    mass: 126.904470    reduced_to: 18supercell:  lattice:  - [     8.443859440000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.221929760000000,     7.312596800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.102980340000002 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.541964030000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.541964030000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.541964030000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.541964030000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.041890940000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.041890940000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.041890940000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.041890940000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.708649070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.708649070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.708649070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.708649070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.375274510000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.375274510000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.375274510000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.375274510000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.208579120000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.208579120000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.208579120000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.208579120000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.875279640000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.875279640000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.875279640000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.875279640000000 ]    mass: 112.411000    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.083381780000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.083381780000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.083381780000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.083381780000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.416763780000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.416763780000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.416763780000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.416763780000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.667178030000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.667178030000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.667178030000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.667178030000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.750130470000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.750130470000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.750130470000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.750130470000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.916765970000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.916765970000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.916765970000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.916765970000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.333800620000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.333800620000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.333800620000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.333800620000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000420130000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000420130000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000420130000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000420130000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.833814690000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.833814690000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.833814690000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.833814690000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.500486420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.500486420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.500486420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.500486420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.583447690000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.583447690000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.583447690000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.583447690000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.250069140000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.250069140000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.250069140000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.250069140000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.167104030000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.167104030000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.167104030000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.167104030000000 ]    mass: 126.904470    reduced_to: 69born_effective_charge:- # 1 (Cd)  - [  3.034406270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.034406270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.690679470000000 ]- # 2 (Cd)  - [  3.017158190000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.017158190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.682863550000000 ]- # 3 (Cd)  - [  3.039124150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.039124150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.689489950000000 ]- # 4 (Cd)  - [  3.017093170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.017093170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.683180950000000 ]- # 5 (Cd)  - [  3.017087930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.017087930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.683064040000000 ]- # 6 (Cd)  - [  3.021693920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.021693920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681370710000000 ]- # 7 (I)  - [ -1.502002330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502002330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.848662540000000 ]- # 8 (I)  - [ -1.502271710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502271710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.848560630000000 ]- # 9 (I)  - [ -1.520211370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.520211370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.843480200000000 ]- # 10 (I)  - [ -1.520967090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.520967090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.845968980000000 ]- # 11 (I)  - [ -1.501202000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.501202000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.846505750000000 ]- # 12 (I)  - [ -1.513848570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.513848570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.834437490000000 ]- # 13 (I)  - [ -1.514257810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.514257810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.833969570000000 ]- # 14 (I)  - [ -1.531585630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.531585630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.843342170000000 ]- # 15 (I)  - [ -1.502902380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502902380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.834421890000000 ]- # 16 (I)  - [ -1.521428940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.521428940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.848322690000000 ]- # 17 (I)  - 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