# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28d3f4da-1cc2-40eb-9681-a60e3ea820e5/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 / P6_3mc (186) / materials id 28248](https://mdr.nims.go.jp/datasets/934a1305-76f6-4202-a5e1-2cf8bb71f022)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.220178190000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110089100000000,     3.654781530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.847633090000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.499970240000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.999970240000000 ]    mass: 112.411000  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.376831370000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.876831370000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.623198380000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.123198380000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.236956819114787,     0.136807083290909,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273614165933470,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.072214507237496 ] # c*unit_cell:  lattice:  - [     4.220178190000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110089100000000,     3.654781530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.847633090000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 6supercell:  lattice:  - [    16.880712760000002,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.440356400000001,    14.619126120000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.847633090000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.166666667500000,  0.083333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.416666667500000,  0.083333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.666666667500000,  0.083333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.916666667500000,  0.083333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.166666667500000,  0.333333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.416666667500000,  0.333333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 7    coordinates: [  0.666666667500000,  0.333333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.916666667500000,  0.333333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 9    coordinates: [  0.166666667500000,  0.583333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 10    coordinates: [  0.416666667500000,  0.583333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 11    coordinates: [  0.666666667500000,  0.583333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 12    coordinates: [  0.916666667500000,  0.583333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 13    coordinates: [  0.166666667500000,  0.833333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 14    coordinates: [  0.416666667500000,  0.833333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 15    coordinates: [  0.666666667500000,  0.833333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 16    coordinates: [  0.916666667500000,  0.833333332500000,  0.499970240000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 17    coordinates: [  0.083333332500000,  0.166666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.333333332500000,  0.166666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.583333332500000,  0.166666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 20    coordinates: [  0.833333332500000,  0.166666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 21    coordinates: [  0.083333332500000,  0.416666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 22    coordinates: [  0.333333332500000,  0.416666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 23    coordinates: [  0.583333332500000,  0.416666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 24    coordinates: [  0.833333332500000,  0.416666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 25    coordinates: [  0.083333332500000,  0.666666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 26    coordinates: [  0.333333332500000,  0.666666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 27    coordinates: [  0.583333332500000,  0.666666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 28    coordinates: [  0.833333332500000,  0.666666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 29    coordinates: [  0.083333332500000,  0.916666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 30    coordinates: [  0.333333332500000,  0.916666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 31    coordinates: [  0.583333332500000,  0.916666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 32    coordinates: [  0.833333332500000,  0.916666667500000,  0.999970240000000 ]    mass: 112.411000    reduced_to: 17  - symbol: I  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.376831370000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.876831370000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 65    coordinates: [  0.083333332500000,  0.166666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.333333332500000,  0.166666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.583333332500000,  0.166666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.833333332500000,  0.166666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.083333332500000,  0.416666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 70    coordinates: [  0.333333332500000,  0.416666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 71    coordinates: [  0.583333332500000,  0.416666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 72    coordinates: [  0.833333332500000,  0.416666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 73    coordinates: [  0.083333332500000,  0.666666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 74    coordinates: [  0.333333332500000,  0.666666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 75    coordinates: [  0.583333332500000,  0.666666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 76    coordinates: [  0.833333332500000,  0.666666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 77    coordinates: [  0.083333332500000,  0.916666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 78    coordinates: [  0.333333332500000,  0.916666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 79    coordinates: [  0.583333332500000,  0.916666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 80    coordinates: [  0.833333332500000,  0.916666667500000,  0.623198380000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 81    coordinates: [  0.166666667500000,  0.083333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 82    coordinates: [  0.416666667500000,  0.083333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 83    coordinates: [  0.666666667500000,  0.083333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 84    coordinates: [  0.916666667500000,  0.083333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 85    coordinates: [  0.166666667500000,  0.333333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 86    coordinates: [  0.416666667500000,  0.333333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 87    coordinates: [  0.666666667500000,  0.333333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 88    coordinates: [  0.916666667500000,  0.333333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 89    coordinates: [  0.166666667500000,  0.583333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 90    coordinates: [  0.416666667500000,  0.583333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 91    coordinates: [  0.666666667500000,  0.583333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 92    coordinates: [  0.916666667500000,  0.583333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 93    coordinates: [  0.166666667500000,  0.833333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 94    coordinates: [  0.416666667500000,  0.833333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 95    coordinates: [  0.666666667500000,  0.833333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 96    coordinates: [  0.916666667500000,  0.833333332500000,  0.123198380000000 ]    mass: 126.904470    reduced_to: 81born_effective_charge:- # 1 (Cd)  - [  3.022267960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.022267960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.715286020000000 ]- # 2 (Cd)  - [  3.022267960000000, -0.000000000000001,  0.000000000000000 ]  - [ -0.000000000000000,  3.022267960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.715286020000000 ]- # 3 (I)  - [ -1.499311400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.499311400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882563010000000 ]- # 4 (I)  - [ -1.499311400000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.499311400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.882563010000000 ]- # 5 (I)  - [ -1.522956560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.522956560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.832723010000000 ]- # 6 (I)  - [ -1.522956560000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.522956560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.832723010000000 ]dielectric_constant:  - [  6.000870480000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.000870480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.031106370000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0348414900000000,  0.0000017400000000,  0.0005096900000000 ]  - [   0.0056661900000000,  0.0000068800000000,  0.0005103100000000 ]  - [   0.0016537500000000,  0.0000005100000000,  0.0005108600000000 ]  - [   0.0056245800000000, -0.0000058900000000,  0.0005114500000000 ]  - [  -0.0008495300000000, -0.0037406300000000,  0.0025758300000000 ]  - [  -0.0008567600000000,  0.0037492500000000, -0.0015615000000000 ]  - [   0.0010377800000000,  0.0005062000000000,  0.0005320100000000 ]  - [   0.0010365200000000, -0.0005052500000000,  0.0004915000000000 ]  - 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