# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c56a333c-92a3-449b-9473-9f31a99fe666/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 NaZnAsO4 / P6_3 (173) / materials id 6566](https://mdr.nims.go.jp/datasets/da92648b-cd05-47a5-9b46-3bb482c6e447)

## 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: "P6_3"  number: 173  Hall_symbol: "P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.995708090000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.497854050000000,     7.790511720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.251731890000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.735665790000000,  0.604717260000000,  0.182618560000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.430247440000000,  0.899855030000000,  0.979066320000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.469607610000000,  0.569752560000000,  0.979066320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.530392390000000,  0.430247440000000,  0.479066320000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.569752560000000,  0.100144970000000,  0.479066320000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.100144970000000,  0.530392390000000,  0.979066320000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.902495930000000,  0.777738750000000,  0.495540420000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.124757170000000,  0.902495930000000,  0.995540420000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.777738750000000,  0.875242830000000,  0.995540420000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.222261250000000,  0.124757170000000,  0.495540420000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.875242830000000,  0.097504070000000,  0.495540420000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.097504070000000,  0.222261250000000,  0.995540420000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.815793600000000,  0.228656530000000,  0.858159420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.587137070000000,  0.815793600000000,  0.358159420000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.130948550000000,  0.735665790000000,  0.682618560000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.771343470000000,  0.587137070000000,  0.858159420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.412862930000000,  0.184206400000000,  0.858159420000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.184206400000000,  0.771343470000000,  0.358159420000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.869051450000000,  0.264334210000000,  0.182618560000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.604717260000000,  0.869051450000000,  0.682618560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.264334210000000,  0.395282740000000,  0.682618560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.228656530000000,  0.412862930000000,  0.358159420000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.395282740000000,  0.130948550000000,  0.182618560000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.899855030000000,  0.469607610000000,  0.479066320000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.689579980000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.189579980000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.199562480000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.699562480000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.271897750000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.771897750000000 ]    mass: 22.989769  - symbol: Zn # 31    coordinates: [  0.676482160000000,  0.661456490000000,  0.394669030000000 ]    mass: 65.380000  - symbol: Zn # 32    coordinates: [  0.015025670000000,  0.676482160000000,  0.894669030000000 ]    mass: 65.380000  - symbol: Zn # 33    coordinates: [  0.661456490000000,  0.984974330000000,  0.894669030000000 ]    mass: 65.380000  - symbol: Zn # 34    coordinates: [  0.323517840000000,  0.338543510000000,  0.894669030000000 ]    mass: 65.380000  - symbol: Zn # 35    coordinates: [  0.984974330000000,  0.323517840000000,  0.394669030000000 ]    mass: 65.380000  - symbol: Zn # 36    coordinates: [  0.338543510000000,  0.015025670000000,  0.394669030000000 ]    mass: 65.380000  - symbol: As # 37    coordinates: [  0.027612330000000,  0.685653190000000,  0.502132860000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.341959120000000,  0.027612330000000,  0.002132860000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.685653190000000,  0.658040880000000,  0.002132860000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.314346810000000,  0.341959120000000,  0.502132860000000 ]    mass: 74.921600  - symbol: As # 41    coordinates: [  0.658040880000000,  0.972387670000000,  0.502132860000000 ]    mass: 74.921600  - symbol: As # 42    coordinates: [  0.972387670000000,  0.314346810000000,  0.002132860000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.111164122863195,     0.064180636421007,     0.000000000000000 ] # a*  - [    -0.000000000142692,     0.128361272699323,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121186680969587 ] # c*unit_cell:  lattice:  - [     8.995708090000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.497854050000000,     7.790511720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.251731890000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.735665790000000,  0.604717260000000,  0.182618560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.430247440000000,  0.899855030000000,  0.979066320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.469607610000000,  0.569752560000000,  0.979066320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.530392390000000,  0.430247440000000,  0.479066320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.569752560000000,  0.100144970000000,  0.479066320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.100144970000000,  0.530392390000000,  0.979066320000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.902495930000000,  0.777738750000000,  0.495540420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.124757170000000,  0.902495930000000,  0.995540420000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.777738750000000,  0.875242830000000,  0.995540420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.222261250000000,  0.124757170000000,  0.495540420000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.875242830000000,  0.097504070000000,  0.495540420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.097504070000000,  0.222261250000000,  0.995540420000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.815793600000000,  0.228656530000000,  0.858159420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.587137070000000,  0.815793600000000,  0.358159420000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.130948550000000,  0.735665790000000,  0.682618560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.771343470000000,  0.587137070000000,  0.858159420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.412862930000000,  0.184206400000000,  0.858159420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.184206400000000,  0.771343470000000,  0.358159420000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.869051450000000,  0.264334210000000,  0.182618560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.604717260000000,  0.869051450000000,  0.682618560000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.264334210000000,  0.395282740000000,  0.682618560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.228656530000000,  0.412862930000000,  0.358159420000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.395282740000000,  0.130948550000000,  0.182618560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.899855030000000,  0.469607610000000,  0.479066320000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.689579980000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.189579980000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.199562480000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.699562480000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.271897750000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.771897750000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Zn # 31    coordinates: [  0.676482160000000,  0.661456490000000,  0.394669030000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.015025670000000,  0.676482160000000,  0.894669030000000 ]    mass: 65.380000    reduced_to: 32  - symbol: Zn # 33    coordinates: [  0.661456490000000,  0.984974330000000,  0.894669030000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.323517840000000,  0.338543510000000,  0.894669030000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.984974330000000,  0.323517840000000,  0.394669030000000 ]    mass: 65.380000    reduced_to: 35  - symbol: Zn # 36    coordinates: [  0.338543510000000,  0.015025670000000,  0.394669030000000 ]    mass: 65.380000    reduced_to: 36  - symbol: As # 37    coordinates: [  0.027612330000000,  0.685653190000000,  0.502132860000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.341959120000000,  0.027612330000000,  0.002132860000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.685653190000000,  0.658040880000000,  0.002132860000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.314346810000000,  0.341959120000000,  0.502132860000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.658040880000000,  0.972387670000000,  0.502132860000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.972387670000000,  0.314346810000000,  0.002132860000000 ]    mass: 74.921600    reduced_to: 42supercell:  lattice:  - [     8.995708090000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.497854050000000,     7.790511720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.503463780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.735665790000000,  0.604717260000000,  0.091309280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.735665790000000,  0.604717260000000,  0.591309280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.430247440000000,  0.899855030000000,  0.489533160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.430247440000000,  0.899855030000000,  0.989533160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.469607610000000,  0.569752560000000,  0.489533160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.469607610000000,  0.569752560000000,  0.989533160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.530392390000000,  0.430247440000000,  0.239533160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.530392390000000,  0.430247440000000,  0.739533160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.569752560000000,  0.100144970000000,  0.239533160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.569752560000000,  0.100144970000000,  0.739533160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.100144970000000,  0.530392390000000,  0.489533160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.100144970000000,  0.530392390000000,  0.989533160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.902495930000000,  0.777738750000000,  0.247770210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.902495930000000,  0.777738750000000,  0.747770210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.124757170000000,  0.902495930000000,  0.497770210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.124757170000000,  0.902495930000000,  0.997770210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.777738750000000,  0.875242830000000,  0.497770210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.777738750000000,  0.875242830000000,  0.997770210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.222261250000000,  0.124757170000000,  0.247770210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.222261250000000,  0.124757170000000,  0.747770210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.875242830000000,  0.097504070000000,  0.247770210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.875242830000000,  0.097504070000000,  0.747770210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.097504070000000,  0.222261250000000,  0.497770210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.097504070000000,  0.222261250000000,  0.997770210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.815793600000000,  0.228656530000000,  0.429079710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.815793600000000,  0.228656530000000,  0.929079710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.587137070000000,  0.815793600000000,  0.179079710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.587137070000000,  0.815793600000000,  0.679079710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.130948550000000,  0.735665790000000,  0.341309280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.130948550000000,  0.735665790000000,  0.841309280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.771343470000000,  0.587137070000000,  0.429079710000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.771343470000000,  0.587137070000000,  0.929079710000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.412862930000000,  0.184206400000000,  0.429079710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.412862930000000,  0.184206400000000,  0.929079710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.184206400000000,  0.771343470000000,  0.179079710000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.184206400000000,  0.771343470000000,  0.679079710000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.869051450000000,  0.264334210000000,  0.091309280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.869051450000000,  0.264334210000000,  0.591309280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.604717260000000,  0.869051450000000,  0.341309280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.604717260000000,  0.869051450000000,  0.841309280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.264334210000000,  0.395282740000000,  0.341309280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.264334210000000,  0.395282740000000,  0.841309280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.228656530000000,  0.412862930000000,  0.179079710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.228656530000000,  0.412862930000000,  0.679079710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.395282740000000,  0.130948550000000,  0.091309280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.395282740000000,  0.130948550000000,  0.591309280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.899855030000000,  0.469607610000000,  0.239533160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.899855030000000,  0.469607610000000,  0.739533160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.344789990000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.844789990000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.094789990000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.594789990000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.099781240000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.599781240000000 ]    mass: 22.989769    reduced_to: 53  - 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