# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d811c1b1-af23-4801-88a0-30c5644c468e/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 Na3AuO2 / P4_2/mnm (136) / materials id 28365](https://mdr.nims.go.jp/datasets/1863b346-89ec-48ea-aa16-f45bcd1d8742)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     9.670646560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.670646560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.587159439999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.517979000000000,  0.809886530000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.482021000000000,  0.190113470000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.309886530000000,  0.982021000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.690113470000000,  0.017979000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.017979000000000,  0.690113470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.190113470000000,  0.482021000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.809886530000000,  0.517979000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.982021000000000,  0.309886530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Na # 9    coordinates: [  0.155885660000000,  0.155885660000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.014533910000000,  0.651790010000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.151790010000000,  0.485466090000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.985466090000000,  0.348209990000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 13    coordinates: [  0.514533910000000,  0.848209990000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.485466090000000,  0.151790010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.651790010000000,  0.014533910000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.348209990000000,  0.985466090000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.655885660000000,  0.344114340000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.844114340000000,  0.844114340000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.848209990000000,  0.514533910000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.344114340000000,  0.655885660000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Au # 21    coordinates: [  0.332102760000000,  0.332102760000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 22    coordinates: [  0.167897240000000,  0.832102760000000,  0.500000000000000 ]    mass: 196.966569  - symbol: Au # 23    coordinates: [  0.832102760000000,  0.167897240000000,  0.500000000000000 ]    mass: 196.966569  - symbol: Au # 24    coordinates: [  0.667897240000000,  0.667897240000000,  0.000000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.103405702379428,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.103405702379428,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.217999834773565 ] # c*unit_cell:  lattice:  - [     9.670646560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.670646560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.587159440000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.517979000000000,  0.809886530000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.482021000000000,  0.190113470000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.309886530000000,  0.982021000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.690113470000000,  0.017979000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.017979000000000,  0.690113470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.190113470000000,  0.482021000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.809886530000000,  0.517979000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.982021000000000,  0.309886530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.155885660000000,  0.155885660000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.014533910000000,  0.651790010000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.151790010000000,  0.485466090000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.985466090000000,  0.348209990000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.514533910000000,  0.848209990000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.485466090000000,  0.151790010000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.651790010000000,  0.014533910000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.348209990000000,  0.985466090000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.655885660000000,  0.344114340000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.844114340000000,  0.844114340000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.848209990000000,  0.514533910000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.344114340000000,  0.655885660000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Au # 21    coordinates: [  0.332102760000000,  0.332102760000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 21  - symbol: Au # 22    coordinates: [  0.167897240000000,  0.832102760000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 22  - symbol: Au # 23    coordinates: [  0.832102760000000,  0.167897240000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 23  - symbol: Au # 24    coordinates: [  0.667897240000000,  0.667897240000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 24supercell:  lattice:  - [     9.670646560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.670646560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.761478319999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.517979000000000,  0.809886530000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.517979000000000,  0.809886530000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.517979000000000,  0.809886530000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.482021000000000,  0.190113470000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.482021000000000,  0.190113470000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.482021000000000,  0.190113470000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.309886530000000,  0.982021000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.309886530000000,  0.982021000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.309886530000000,  0.982021000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.690113470000000,  0.017979000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.690113470000000,  0.017979000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.690113470000000,  0.017979000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.017979000000000,  0.690113470000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.017979000000000,  0.690113470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.017979000000000,  0.690113470000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.190113470000000,  0.482021000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.190113470000000,  0.482021000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.190113470000000,  0.482021000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.809886530000000,  0.517979000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.809886530000000,  0.517979000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.809886530000000,  0.517979000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.982021000000000,  0.309886530000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.982021000000000,  0.309886530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.982021000000000,  0.309886530000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 22  - symbol: Na # 25    coordinates: [  0.155885660000000,  0.155885660000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.155885660000000,  0.155885660000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.155885660000000,  0.155885660000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.014533910000000,  0.651790010000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.014533910000000,  0.651790010000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 30    coordinates: [  0.014533910000000,  0.651790010000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 31    coordinates: [  0.151790010000000,  0.485466090000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.151790010000000,  0.485466090000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 33    coordinates: [  0.151790010000000,  0.485466090000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 34    coordinates: [  0.985466090000000,  0.348209990000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.985466090000000,  0.348209990000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 36    coordinates: [  0.985466090000000,  0.348209990000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 37    coordinates: [  0.514533910000000,  0.848209990000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.514533910000000,  0.848209990000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.514533910000000,  0.848209990000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.485466090000000,  0.151790010000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.485466090000000,  0.151790010000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 42    coordinates: [  0.485466090000000,  0.151790010000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 43    coordinates: [  0.651790010000000,  0.014533910000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.651790010000000,  0.014533910000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 45    coordinates: [  0.651790010000000,  0.014533910000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 46    coordinates: [  0.348209990000000,  0.985466090000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.348209990000000,  0.985466090000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 48    coordinates: [  0.348209990000000,  0.985466090000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 49    coordinates: [  0.655885660000000,  0.344114340000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.655885660000000,  0.344114340000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.655885660000000,  0.344114340000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.844114340000000,  0.844114340000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.844114340000000,  0.844114340000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 54    coordinates: [  0.844114340000000,  0.844114340000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 55    coordinates: [  0.848209990000000,  0.514533910000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.848209990000000,  0.514533910000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.848209990000000,  0.514533910000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 58    coordinates: [  0.344114340000000,  0.655885660000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.344114340000000,  0.655885660000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 60    coordinates: [  0.344114340000000,  0.655885660000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 58  - symbol: Au # 61    coordinates: [  0.332102760000000,  0.332102760000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 62    coordinates: [  0.332102760000000,  0.332102760000000,  0.333333333333333 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 63    coordinates: [  0.332102760000000,  0.332102760000000,  0.666666666666667 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 64    coordinates: [  0.167897240000000,  0.832102760000000,  0.166666666666667 ]    mass: 196.966569    reduced_to: 64  - symbol: Au # 65    coordinates: [  0.167897240000000,  0.832102760000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 64  - symbol: Au # 66    coordinates: [  0.167897240000000,  0.832102760000000,  0.833333333333333 ]    mass: 196.966569    reduced_to: 64  - symbol: Au # 67    coordinates: [  0.832102760000000,  0.167897240000000,  0.166666666666667 ]    mass: 196.966569    reduced_to: 67  - symbol: Au # 68    coordinates: [  0.832102760000000,  0.167897240000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 67  - symbol: Au # 69    coordinates: [  0.832102760000000,  0.167897240000000,  0.833333333333333 ]    mass: 196.966569    reduced_to: 67  - symbol: Au # 70    coordinates: [  0.667897240000000,  0.667897240000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 70  - symbol: Au # 71    coordinates: [  0.667897240000000,  0.667897240000000,  0.333333333333333 ]    mass: 196.966569    reduced_to: 70  - symbol: Au # 72    coordinates: [  0.667897240000000,  0.667897240000000,  0.666666666666667 ]    mass: 196.966569    reduced_to: 70displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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