# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ff0f9bb-4246-446b-b4ac-b4497cd34562/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 Na4I2O / I4/mmm (139) / materials id 22937](https://mdr.nims.go.jp/datasets/0e513f65-85c9-43dc-81bb-d519c43df1d9)

## 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:  - [    -2.317378235000000,     2.317378235000000,     7.938321585000000 ] # a  - [     2.317378235000000,    -2.317378235000000,     7.938321585000000 ] # b  - [     2.317378235000000,     2.317378235000000,    -7.938321585000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Na # 2    coordinates: [  0.856979610000000,  0.856979610000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.143020390000000,  0.143020390000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: I  # 6    coordinates: [  0.653124030000000,  0.653124030000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.346875970000000,  0.346875970000000,  0.000000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.215761066729791,     0.062985606547458 ] # a*  - [     0.215761066729791,     0.000000000000000,     0.062985606547458 ] # b*  - [     0.215761066729791,     0.215761066729791,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.634756470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.634756470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.876643169999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.356979610000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.143020390000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.856979610000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.643020390000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: I  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.153124030000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.346875970000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.653124030000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.846875970000000 ]    mass: 126.904470    reduced_to: 12supercell:  lattice:  - [    13.904269410000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.904269410000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.876643169999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.356979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.143020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.856979610000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.643020390000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: I  # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.153124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.346875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.653124030000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.846875970000000 ]    mass: 126.904470    reduced_to: 100  - symbol: I  # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.846875970000000 ]    mass: 126.904470    reduced_to: 100  - 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