# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8bd05158-5e50-4414-aa63-1ba31568a562/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 571646](https://mdr.nims.go.jp/datasets/04ceb016-b2d0-4e08-83d5-eb1cb2bf27b9)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.221931070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110965530000000,     3.656299560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    82.160410839999997 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.937506540000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.020852360000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.187502580000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.520837760000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.354172930000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.270830290000000 ]    mass: 112.411000  - symbol: Cd # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.770821670000000 ]    mass: 112.411000  - symbol: Cd # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.854160020000000 ]    mass: 112.411000  - symbol: Cd # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.104168800000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.687495480000000 ]    mass: 112.411000  - symbol: Cd # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.604167290000000 ]    mass: 112.411000  - symbol: Cd # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.437500890000000 ]    mass: 112.411000  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.166748870000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.708244460000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.666744740000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.458249730000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.416749040000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.208249170000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.916752890000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.874909770000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.624914310000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.583417030000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.541585450000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.041598000000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000098020000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.083415660000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.958257970000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.333419150000000 ]    mass: 126.904470  - symbol: I  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.291579190000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.833409040000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.750069710000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.791571360000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.124917540000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500084300000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.374920590000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.250077450000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.236858438335423,     0.136750282795677,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273500566239162,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.012171312068381 ] # c*unit_cell:  lattice:  - [     4.221931070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110965530000000,     3.656299560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    82.160410839999997 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.937506540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.020852360000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.187502580000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.520837760000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.354172930000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.270830290000000 ]    mass: 112.411000    reduced_to: 6  - symbol: Cd # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.770821670000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.854160020000000 ]    mass: 112.411000    reduced_to: 8  - symbol: Cd # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.104168800000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.687495480000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.604167290000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.437500890000000 ]    mass: 112.411000    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.166748870000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.708244460000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.666744740000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.458249730000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.416749040000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.208249170000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.916752890000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.874909770000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.624914310000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.583417030000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.541585450000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.041598000000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000098020000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.083415660000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.958257970000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.333419150000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.291579190000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.833409040000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.750069710000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.791571360000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.124917540000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500084300000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.374920590000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.250077450000000 ]    mass: 126.904470    reduced_to: 36supercell:  lattice:  - [     8.443862140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.221931060000000,     7.312599120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    82.160410839999997 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.937506540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.937506540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.937506540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.937506540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.020852360000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.020852360000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.020852360000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.020852360000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.187502580000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.187502580000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.187502580000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.187502580000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.520837760000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.520837760000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.520837760000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.520837760000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.354172930000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.354172930000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.354172930000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.354172930000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.270830290000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.270830290000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.270830290000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.270830290000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.770821670000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.770821670000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.770821670000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.770821670000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.854160020000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.854160020000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.854160020000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.854160020000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.104168800000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.104168800000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.104168800000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.104168800000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.687495480000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.687495480000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.687495480000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.687495480000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.604167290000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.604167290000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.604167290000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.604167290000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.437500890000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.437500890000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.437500890000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.437500890000000 ]    mass: 112.411000    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.166748870000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.166748870000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.166748870000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.166748870000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.708244460000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.708244460000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.708244460000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.708244460000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.666744740000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.666744740000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.666744740000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.666744740000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.333333335000000,  0.166666665000000,  0.458249730000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.833333335000000,  0.166666665000000,  0.458249730000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.333333335000000,  0.666666665000000,  0.458249730000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.833333335000000,  0.666666665000000,  0.458249730000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.416749040000000 ]    mass: 126.904470    reduced_to: 65  - 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