# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad63f098-4f54-4b9a-b1ef-92aa5b3f3771/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 BaZnSiO4 / P6_3 (173) / materials id 561305](https://mdr.nims.go.jp/datasets/cde0341e-81a4-4168-a99e-901599a622f9)

## 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:  - [     9.097553220000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.548776630000000,     7.878712190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.718865750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.223107920000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.724781520000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.224781520000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.254769730000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.723107920000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.754769730000000 ]    mass: 137.327000  - symbol: Zn # 7    coordinates: [  0.329896950000000,  0.011060780000000,  0.536127200000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.670103050000000,  0.988939220000000,  0.036127200000000 ]    mass: 65.380000  - symbol: Zn # 9    coordinates: [  0.011060780000000,  0.681163810000000,  0.036127200000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.988939220000000,  0.318836190000000,  0.536127200000000 ]    mass: 65.380000  - symbol: Zn # 11    coordinates: [  0.681163810000000,  0.670103050000000,  0.536127200000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.318836190000000,  0.329896950000000,  0.036127200000000 ]    mass: 65.380000  - symbol: Si # 13    coordinates: [  0.012530980000000,  0.672579550000000,  0.435155150000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.327420450000000,  0.339951420000000,  0.435155150000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.672579550000000,  0.660048580000000,  0.935155150000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.987469020000000,  0.327420450000000,  0.935155150000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.660048580000000,  0.987469020000000,  0.435155150000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.339951420000000,  0.012530980000000,  0.935155150000000 ]    mass: 28.085500  - symbol: O  # 19    coordinates: [  0.651767850000000,  0.931376950000000,  0.255182590000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.902418710000000,  0.439117940000000,  0.996209170000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.195366700000000,  0.434416860000000,  0.952049210000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.145190220000000,  0.232847330000000,  0.525390270000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.087657120000000,  0.854809780000000,  0.525390270000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.232847330000000,  0.087657120000000,  0.025390270000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.434416860000000,  0.239050170000000,  0.452049210000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.536699210000000,  0.097581290000000,  0.996209170000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.767152670000000,  0.912342880000000,  0.525390270000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.439117940000000,  0.536699210000000,  0.496209170000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.854809780000000,  0.767152670000000,  0.025390270000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.279609090000000,  0.348232150000000,  0.255182590000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.565583140000000,  0.760949830000000,  0.952049210000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.348232150000000,  0.068623050000000,  0.755182590000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.804633300000000,  0.565583140000000,  0.452049210000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.463300790000000,  0.902418710000000,  0.496209170000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.931376950000000,  0.279609090000000,  0.755182590000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.760949830000000,  0.195366700000000,  0.452049210000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.912342880000000,  0.145190220000000,  0.025390270000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.097581290000000,  0.560882060000000,  0.496209170000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.720390910000000,  0.651767850000000,  0.755182590000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.239050170000000,  0.804633300000000,  0.952049210000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.068623050000000,  0.720390910000000,  0.255182590000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.560882060000000,  0.463300790000000,  0.996209170000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.109919664611839,     0.063462148318908,     0.000000000000000 ] # a*  - [    -0.000000000279030,     0.126924296079758,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.114693817828311 ] # c*unit_cell:  lattice:  - [     9.097553220000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.548776630000000,     7.878712190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.718865750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.223107920000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.724781520000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.224781520000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.254769730000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.723107920000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.754769730000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.329896950000000,  0.011060780000000,  0.536127200000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.670103050000000,  0.988939220000000,  0.036127200000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Zn # 9    coordinates: [  0.011060780000000,  0.681163810000000,  0.036127200000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.988939220000000,  0.318836190000000,  0.536127200000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.681163810000000,  0.670103050000000,  0.536127200000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.318836190000000,  0.329896950000000,  0.036127200000000 ]    mass: 65.380000    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.012530980000000,  0.672579550000000,  0.435155150000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.327420450000000,  0.339951420000000,  0.435155150000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.672579550000000,  0.660048580000000,  0.935155150000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.987469020000000,  0.327420450000000,  0.935155150000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.660048580000000,  0.987469020000000,  0.435155150000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.339951420000000,  0.012530980000000,  0.935155150000000 ]    mass: 28.085500    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.651767850000000,  0.931376950000000,  0.255182590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.902418710000000,  0.439117940000000,  0.996209170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.195366700000000,  0.434416860000000,  0.952049210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.145190220000000,  0.232847330000000,  0.525390270000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.087657120000000,  0.854809780000000,  0.525390270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.232847330000000,  0.087657120000000,  0.025390270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.434416860000000,  0.239050170000000,  0.452049210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.536699210000000,  0.097581290000000,  0.996209170000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.767152670000000,  0.912342880000000,  0.525390270000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.439117940000000,  0.536699210000000,  0.496209170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.854809780000000,  0.767152670000000,  0.025390270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.279609090000000,  0.348232150000000,  0.255182590000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.565583140000000,  0.760949830000000,  0.952049210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.348232150000000,  0.068623050000000,  0.755182590000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.804633300000000,  0.565583140000000,  0.452049210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.463300790000000,  0.902418710000000,  0.496209170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.931376950000000,  0.279609090000000,  0.755182590000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.760949830000000,  0.195366700000000,  0.452049210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.912342880000000,  0.145190220000000,  0.025390270000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.097581290000000,  0.560882060000000,  0.496209170000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.720390910000000,  0.651767850000000,  0.755182590000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.239050170000000,  0.804633300000000,  0.952049210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.068623050000000,  0.720390910000000,  0.255182590000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.560882060000000,  0.463300790000000,  0.996209170000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     9.097553220000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.548776630000000,     7.878712190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.437731500000002 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.111553960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.611553960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.362390760000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.862390760000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.112390760000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.612390760000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.127384865000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.627384865000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.361553960000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.861553960000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.377384865000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.877384865000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Zn # 13    coordinates: [  0.329896950000000,  0.011060780000000,  0.268063600000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.329896950000000,  0.011060780000000,  0.768063600000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 15    coordinates: [  0.670103050000000,  0.988939220000000,  0.018063600000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.670103050000000,  0.988939220000000,  0.518063600000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 17    coordinates: [  0.011060780000000,  0.681163810000000,  0.018063600000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.011060780000000,  0.681163810000000,  0.518063600000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 19    coordinates: [  0.988939220000000,  0.318836190000000,  0.268063600000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.988939220000000,  0.318836190000000,  0.768063600000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 21    coordinates: [  0.681163810000000,  0.670103050000000,  0.268063600000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 22    coordinates: [  0.681163810000000,  0.670103050000000,  0.768063600000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 23    coordinates: [  0.318836190000000,  0.329896950000000,  0.018063600000000 ]    mass: 65.380000    reduced_to: 23  - symbol: Zn # 24    coordinates: [  0.318836190000000,  0.329896950000000,  0.518063600000000 ]    mass: 65.380000    reduced_to: 23  - symbol: Si # 25    coordinates: [  0.012530980000000,  0.672579550000000,  0.217577575000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.012530980000000,  0.672579550000000,  0.717577575000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.327420450000000,  0.339951420000000,  0.217577575000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.327420450000000,  0.339951420000000,  0.717577575000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.672579550000000,  0.660048580000000,  0.467577575000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.672579550000000,  0.660048580000000,  0.967577575000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.987469020000000,  0.327420450000000,  0.467577575000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.987469020000000,  0.327420450000000,  0.967577575000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 33    coordinates: [  0.660048580000000,  0.987469020000000,  0.217577575000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.660048580000000,  0.987469020000000,  0.717577575000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.339951420000000,  0.012530980000000,  0.467577575000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.339951420000000,  0.012530980000000,  0.967577575000000 ]    mass: 28.085500    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.651767850000000,  0.931376950000000,  0.127591295000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.651767850000000,  0.931376950000000,  0.627591295000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.902418710000000,  0.439117940000000,  0.498104585000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.902418710000000,  0.439117940000000,  0.998104585000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.195366700000000,  0.434416860000000,  0.476024605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.195366700000000,  0.434416860000000,  0.976024605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.145190220000000,  0.232847330000000,  0.262695135000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.145190220000000,  0.232847330000000,  0.762695135000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.087657120000000,  0.854809780000000,  0.262695135000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.087657120000000,  0.854809780000000,  0.762695135000000 ]    mass: 15.999400    reduced_to: 45  - 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