# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f768abcb-6d35-4030-89d2-6746e6729123/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 Zn3(AsO3)2 / Pbam (55) / materials id 27580](https://mdr.nims.go.jp/datasets/8f98c495-c55c-4566-a611-7db4b8119aa5)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.143514720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.372096350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.841905310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.410428580000000,  0.895739070000000,  0.174820970000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.910428580000000,  0.604260930000000,  0.825179030000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.589571420000000,  0.104260930000000,  0.174820970000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.089571420000000,  0.395739070000000,  0.825179030000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.589571420000000,  0.104260930000000,  0.825179030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.089571420000000,  0.395739070000000,  0.174820970000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.410428580000000,  0.895739070000000,  0.825179030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.910428580000000,  0.604260930000000,  0.174820970000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.344874800000000,  0.699143050000000,  0.324012860000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.844874800000000,  0.800856950000000,  0.675987140000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.655125200000000,  0.300856950000000,  0.324012860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.155125200000000,  0.199143050000000,  0.675987140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.655125200000000,  0.300856950000000,  0.675987140000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.155125200000000,  0.199143050000000,  0.324012860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.344874800000000,  0.699143050000000,  0.675987140000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.844874800000000,  0.800856950000000,  0.324012860000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.838532700000000,  0.218878070000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.338532700000000,  0.281121930000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.161467300000000,  0.781121930000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.661467300000000,  0.718878070000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.667957720000000,  0.940776250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.167957720000000,  0.559223750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.332042280000000,  0.059223750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.832042280000000,  0.440776250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Zn # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.314333000000000 ]    mass: 65.380000  - symbol: Zn # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.685667000000000 ]    mass: 65.380000  - symbol: Zn # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.685667000000000 ]    mass: 65.380000  - symbol: Zn # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.314333000000000 ]    mass: 65.380000  - symbol: Zn # 29    coordinates: [  0.435857060000000,  0.221972830000000,  0.784704240000000 ]    mass: 65.380000  - symbol: Zn # 30    coordinates: [  0.935857060000000,  0.278027170000000,  0.215295760000000 ]    mass: 65.380000  - symbol: Zn # 31    coordinates: [  0.564142940000000,  0.778027170000000,  0.784704240000000 ]    mass: 65.380000  - symbol: Zn # 32    coordinates: [  0.064142940000000,  0.721972830000000,  0.215295760000000 ]    mass: 65.380000  - symbol: Zn # 33    coordinates: [  0.935857060000000,  0.278027170000000,  0.784704240000000 ]    mass: 65.380000  - symbol: Zn # 34    coordinates: [  0.435857060000000,  0.221972830000000,  0.215295760000000 ]    mass: 65.380000  - symbol: Zn # 35    coordinates: [  0.064142940000000,  0.721972830000000,  0.784704240000000 ]    mass: 65.380000  - symbol: Zn # 36    coordinates: [  0.564142940000000,  0.778027170000000,  0.215295760000000 ]    mass: 65.380000  - symbol: As # 37    coordinates: [  0.088177910000000,  0.125304970000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.588177910000000,  0.374695030000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.911822090000000,  0.874695030000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.411822090000000,  0.625304970000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 41    coordinates: [  0.776260810000000,  0.097737500000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 42    coordinates: [  0.276260810000000,  0.402262500000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 43    coordinates: [  0.223739190000000,  0.902262500000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 44    coordinates: [  0.723739190000000,  0.597737500000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.162773273211918,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.069579271920203,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.127520029950476 ] # c*unit_cell:  lattice:  - [     6.143514720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.372096350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.841905310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.410428580000000,  0.895739070000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.910428580000000,  0.604260930000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.589571420000000,  0.104260930000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.089571420000000,  0.395739070000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.589571420000000,  0.104260930000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.089571420000000,  0.395739070000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.410428580000000,  0.895739070000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.910428580000000,  0.604260930000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.344874800000000,  0.699143050000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.844874800000000,  0.800856950000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.655125200000000,  0.300856950000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.155125200000000,  0.199143050000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.655125200000000,  0.300856950000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.155125200000000,  0.199143050000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.344874800000000,  0.699143050000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.844874800000000,  0.800856950000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.838532700000000,  0.218878070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.338532700000000,  0.281121930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.161467300000000,  0.781121930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.661467300000000,  0.718878070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.667957720000000,  0.940776250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.167957720000000,  0.559223750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.332042280000000,  0.059223750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.832042280000000,  0.440776250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Zn # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.314333000000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.685667000000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.685667000000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.314333000000000 ]    mass: 65.380000    reduced_to: 28  - symbol: Zn # 29    coordinates: [  0.435857060000000,  0.221972830000000,  0.784704240000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 30    coordinates: [  0.935857060000000,  0.278027170000000,  0.215295760000000 ]    mass: 65.380000    reduced_to: 30  - symbol: Zn # 31    coordinates: [  0.564142940000000,  0.778027170000000,  0.784704240000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.064142940000000,  0.721972830000000,  0.215295760000000 ]    mass: 65.380000    reduced_to: 32  - symbol: Zn # 33    coordinates: [  0.935857060000000,  0.278027170000000,  0.784704240000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.435857060000000,  0.221972830000000,  0.215295760000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.064142940000000,  0.721972830000000,  0.784704240000000 ]    mass: 65.380000    reduced_to: 35  - symbol: Zn # 36    coordinates: [  0.564142940000000,  0.778027170000000,  0.215295760000000 ]    mass: 65.380000    reduced_to: 36  - symbol: As # 37    coordinates: [  0.088177910000000,  0.125304970000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.588177910000000,  0.374695030000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.911822090000000,  0.874695030000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.411822090000000,  0.625304970000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.776260810000000,  0.097737500000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.276260810000000,  0.402262500000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 43    coordinates: [  0.223739190000000,  0.902262500000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.723739190000000,  0.597737500000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 44supercell:  lattice:  - [    12.287029440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.372096350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.841905310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.205214290000000,  0.895739070000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.705214290000000,  0.895739070000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.455214290000000,  0.604260930000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.955214290000000,  0.604260930000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.294785710000000,  0.104260930000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.794785710000000,  0.104260930000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.044785710000000,  0.395739070000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.544785710000000,  0.395739070000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.294785710000000,  0.104260930000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.794785710000000,  0.104260930000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.044785710000000,  0.395739070000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.544785710000000,  0.395739070000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.205214290000000,  0.895739070000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.705214290000000,  0.895739070000000,  0.825179030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.455214290000000,  0.604260930000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.955214290000000,  0.604260930000000,  0.174820970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.172437400000000,  0.699143050000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.672437400000000,  0.699143050000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.422437400000000,  0.800856950000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.922437400000000,  0.800856950000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.327562600000000,  0.300856950000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.827562600000000,  0.300856950000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.077562600000000,  0.199143050000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.577562600000000,  0.199143050000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.327562600000000,  0.300856950000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.827562600000000,  0.300856950000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.077562600000000,  0.199143050000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.577562600000000,  0.199143050000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.172437400000000,  0.699143050000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.672437400000000,  0.699143050000000,  0.675987140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.422437400000000,  0.800856950000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.922437400000000,  0.800856950000000,  0.324012860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.419266350000000,  0.218878070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.919266350000000,  0.218878070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.169266350000000,  0.281121930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.669266350000000,  0.281121930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.080733650000000,  0.781121930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.580733650000000,  0.781121930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.330733650000000,  0.718878070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.830733650000000,  0.718878070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.333978860000000,  0.940776250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.833978860000000,  0.940776250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - 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