# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6eb44233-7750-48a0-b871-0aac9b4e1a96/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 570695](https://mdr.nims.go.jp/datasets/3566c0ee-4fc6-437a-b857-2268e59e7c64)

## 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:  - [     4.221976020000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110988010000000,     3.656338490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.084099500000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.541635400000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.708310650000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.874995070000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.041677810000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.375006010000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.208359220000000 ]    mass: 112.411000  - symbol: I  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.083180380000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833501430000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.333514950000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.916495230000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.583138950000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000187480000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.666814760000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.500141000000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.416505510000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.249862870000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.749806620000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.166866640000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.236855916580976,     0.136748827103259,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273497654206517,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.024340316866383 ] # c*unit_cell:  lattice:  - [     4.221976020000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.110988010000000,     3.656338490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.084099500000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.541635400000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.708310650000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.874995070000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.041677810000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.375006010000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.208359220000000 ]    mass: 112.411000    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.083180380000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833501430000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.333514950000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.916495230000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.583138950000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000187480000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.666814760000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.500141000000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.416505510000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.249862870000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.749806620000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.166866640000000 ]    mass: 126.904470    reduced_to: 18supercell:  lattice:  - [     8.443952039999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.221976020000000,     7.312676980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.084099500000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.541635400000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.541635400000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.541635400000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.541635400000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.708310650000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.708310650000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.708310650000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.708310650000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.874995070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.874995070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.874995070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.874995070000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.041677810000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.041677810000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.041677810000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.041677810000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.375006010000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.375006010000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.375006010000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.375006010000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.208359220000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.208359220000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.208359220000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.208359220000000 ]    mass: 112.411000    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.083180380000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.083180380000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.083180380000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.083180380000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.833501430000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.833501430000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.833501430000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.833501430000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.333514950000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.333514950000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.333514950000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.333514950000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.916495230000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.916495230000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.916495230000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.916495230000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.583138950000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.583138950000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.583138950000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.583138950000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000187480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.000187480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.000187480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.000187480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.666814760000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.666814760000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.666814760000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.666814760000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.500141000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.500141000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.500141000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.500141000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.416505510000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.416505510000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.416505510000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.416505510000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.249862870000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.249862870000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.249862870000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.249862870000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.749806620000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.749806620000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.749806620000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.749806620000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.166866640000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.166866640000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.166866640000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.166866640000000 ]    mass: 126.904470    reduced_to: 69born_effective_charge:- # 1 (Cd)  - [  3.029787270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.029787270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.690504580000000 ]- # 2 (Cd)  - [  3.016881840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.016881840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.682055220000000 ]- # 3 (Cd)  - [  3.003767200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.003767200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.674266470000000 ]- # 4 (Cd)  - [  3.016945470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.016945470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681988070000000 ]- # 5 (Cd)  - [  3.016815670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.016815670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.682184660000000 ]- # 6 (Cd)  - [  3.016776440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.016776440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.682249930000000 ]- # 7 (I)  - [ -1.502364260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502364260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.847908410000000 ]- # 8 (I)  - [ -1.512141800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.512141800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.844206120000000 ]- # 9 (I)  - [ -1.514215150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.514215150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.834966170000000 ]- # 10 (I)  - [ -1.512058650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.512058650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.845973840000000 ]- # 11 (I)  - [ -1.504370680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.504370680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.837891640000000 ]- # 12 (I)  - [ -1.515010440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.515010440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.834483220000000 ]- # 13 (I)  - [ -1.502025930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502025930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.845745740000000 ]- # 14 (I)  - [ -1.504412510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.504412510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.836467200000000 ]- # 15 (I)  - [ -1.502576370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502576370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.847288950000000 ]- # 16 (I)  - [ -1.502371480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.502371480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.847656550000000 ]- # 17 (I)  - [ -1.515114620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.515114620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.836049190000000 ]- # 18 (I)  - [ -1.514311980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.514311980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.834611920000000 ]dielectric_constant:  - [  6.027638210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.027638220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.843240690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0337234700000000,  0.0000006800000000,  0.0003524400000000 ]  - [   0.0114398800000000,  0.0000008100000000,  0.0003733900000000 ]  - [   0.0003821100000000, -0.0063838700000000, -0.0037052100000000 ]  - [   0.0003819100000000,  0.0063828700000000,  0.0044531400000000 ]  - 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