# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4031af87-4e13-4bf9-a5b1-a808e30858df/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 K4I2O / I4/mmm (139) / materials id 768368](https://mdr.nims.go.jp/datasets/813c4e60-c205-4473-b88a-4e71cc34d5cb)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.642737705000000,     2.642737705000000,     8.727294290000000 ] # a  - [     2.642737705000000,    -2.642737705000000,     8.727294290000000 ] # b  - [     2.642737705000000,     2.642737705000000,    -8.727294290000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.147935320000000,  0.147935320000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.852064680000000,  0.852064680000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: I  # 5    coordinates: [  0.353405790000000,  0.353405790000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.646594210000000,  0.646594210000000,  0.000000000000000 ]    mass: 126.904470  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.189197739546385,     0.057291525114825 ] # a*  - [     0.189197739546385,     0.000000000000000,     0.057291525114825 ] # b*  - [     0.189197739546385,     0.189197739546385,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.285475410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.285475410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.454588579999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.147935320000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.352064680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.647935320000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.852064680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.353405790000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.146594210000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.853405790000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.646594210000000 ]    mass: 126.904470    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13supercell:  lattice:  - [    15.856426230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.856426230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.454588579999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.147935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.352064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 36    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.647935320000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.852064680000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: I  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.353405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.146594210000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.853405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.853405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.853405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.853405790000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.853405790000000 ]    mass: 126.904470    reduced_to: 73  - 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