# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a919d64-b0a1-4cfa-b2de-8747f5642229/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 NaSiBO4 / P6_3 (173) / materials id 554947](https://mdr.nims.go.jp/datasets/340ab4c0-b897-4694-adb4-27cc0fe35d7b)

## 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:  - [     8.064611030000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.032305520000000,     6.984158030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.725485360000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.769466760000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.734583190000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.234583190000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.800466480000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.269466760000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.300466480000000 ]    mass: 22.989769  - symbol: Si # 7    coordinates: [  0.682960320000000,  0.021626320000000,  0.487391620000000 ]    mass: 28.085500  - symbol: Si # 8    coordinates: [  0.338666010000000,  0.317039680000000,  0.487391620000000 ]    mass: 28.085500  - symbol: Si # 9    coordinates: [  0.317039680000000,  0.978373680000000,  0.987391620000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.021626320000000,  0.338666010000000,  0.987391620000000 ]    mass: 28.085500  - symbol: Si # 11    coordinates: [  0.978373680000000,  0.661333990000000,  0.487391620000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.661333990000000,  0.682960320000000,  0.987391620000000 ]    mass: 28.085500  - symbol: B  # 13    coordinates: [  0.018018770000000,  0.338445930000000,  0.607258120000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.338445930000000,  0.320427160000000,  0.107258120000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.320427160000000,  0.981981230000000,  0.607258120000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.679572840000000,  0.018018770000000,  0.107258120000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.981981230000000,  0.661554070000000,  0.107258120000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.661554070000000,  0.679572840000000,  0.607258120000000 ]    mass: 10.811000  - symbol: O  # 19    coordinates: [  0.190334460000000,  0.789633870000000,  0.108109780000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.092498570000000,  0.367233430000000,  0.786598910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.140167860000000,  0.888013350000000,  0.508635660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.367233430000000,  0.274734860000000,  0.286598910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.888013350000000,  0.747845490000000,  0.008635660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.632766570000000,  0.725265140000000,  0.786598910000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.400700600000000,  0.190334460000000,  0.608109780000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.111986650000000,  0.252154510000000,  0.508635660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.470603500000000,  0.544029500000000,  0.533367090000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.210366130000000,  0.400700600000000,  0.108109780000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.073425990000000,  0.529396500000000,  0.533367090000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.252154510000000,  0.140167860000000,  0.008635660000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.926574010000000,  0.470603500000000,  0.033367090000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.907501430000000,  0.632766570000000,  0.286598910000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.274734860000000,  0.907501430000000,  0.786598910000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.859832140000000,  0.111986650000000,  0.008635660000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.455970500000000,  0.926574010000000,  0.533367090000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.544029500000000,  0.073425990000000,  0.033367090000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.809665540000000,  0.210366130000000,  0.608109780000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.725265140000000,  0.092498570000000,  0.286598910000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.747845490000000,  0.859832140000000,  0.508635660000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.529396500000000,  0.455970500000000,  0.033367090000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.599299400000000,  0.809665540000000,  0.108109780000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.789633870000000,  0.599299400000000,  0.608109780000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.123998540731120,     0.071590590893608,     0.000000000000000 ] # a*  - [    -0.000000000177543,     0.143181181609674,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129441705394676 ] # c*unit_cell:  lattice:  - [     8.064611030000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.032305520000000,     6.984158030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.725485360000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.769466760000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.734583190000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.234583190000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.800466480000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.269466760000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.300466480000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.682960320000000,  0.021626320000000,  0.487391620000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.338666010000000,  0.317039680000000,  0.487391620000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.317039680000000,  0.978373680000000,  0.987391620000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.021626320000000,  0.338666010000000,  0.987391620000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.978373680000000,  0.661333990000000,  0.487391620000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.661333990000000,  0.682960320000000,  0.987391620000000 ]    mass: 28.085500    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.018018770000000,  0.338445930000000,  0.607258120000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.338445930000000,  0.320427160000000,  0.107258120000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.320427160000000,  0.981981230000000,  0.607258120000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.679572840000000,  0.018018770000000,  0.107258120000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.981981230000000,  0.661554070000000,  0.107258120000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.661554070000000,  0.679572840000000,  0.607258120000000 ]    mass: 10.811000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.190334460000000,  0.789633870000000,  0.108109780000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.092498570000000,  0.367233430000000,  0.786598910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.140167860000000,  0.888013350000000,  0.508635660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.367233430000000,  0.274734860000000,  0.286598910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.888013350000000,  0.747845490000000,  0.008635660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.632766570000000,  0.725265140000000,  0.786598910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.400700600000000,  0.190334460000000,  0.608109780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.111986650000000,  0.252154510000000,  0.508635660000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.470603500000000,  0.544029500000000,  0.533367090000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.210366130000000,  0.400700600000000,  0.108109780000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.073425990000000,  0.529396500000000,  0.533367090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.252154510000000,  0.140167860000000,  0.008635660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.926574010000000,  0.470603500000000,  0.033367090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.907501430000000,  0.632766570000000,  0.286598910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.274734860000000,  0.907501430000000,  0.786598910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.859832140000000,  0.111986650000000,  0.008635660000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.455970500000000,  0.926574010000000,  0.533367090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.544029500000000,  0.073425990000000,  0.033367090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.809665540000000,  0.210366130000000,  0.608109780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.725265140000000,  0.092498570000000,  0.286598910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.747845490000000,  0.859832140000000,  0.508635660000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.529396500000000,  0.455970500000000,  0.033367090000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.599299400000000,  0.809665540000000,  0.108109780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.789633870000000,  0.599299400000000,  0.608109780000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [     8.064611030000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.032305520000000,     6.984158030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.450970720000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.384733380000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.884733380000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.367291595000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.867291595000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.117291595000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.617291595000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.400233240000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.900233240000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.134733380000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.634733380000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.150233240000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.650233240000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Si # 13    coordinates: [  0.682960320000000,  0.021626320000000,  0.243695810000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.682960320000000,  0.021626320000000,  0.743695810000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 15    coordinates: [  0.338666010000000,  0.317039680000000,  0.243695810000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.338666010000000,  0.317039680000000,  0.743695810000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 17    coordinates: [  0.317039680000000,  0.978373680000000,  0.493695810000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.317039680000000,  0.978373680000000,  0.993695810000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.021626320000000,  0.338666010000000,  0.493695810000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.021626320000000,  0.338666010000000,  0.993695810000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.978373680000000,  0.661333990000000,  0.243695810000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.978373680000000,  0.661333990000000,  0.743695810000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 23    coordinates: [  0.661333990000000,  0.682960320000000,  0.493695810000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.661333990000000,  0.682960320000000,  0.993695810000000 ]    mass: 28.085500    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.018018770000000,  0.338445930000000,  0.303629060000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.018018770000000,  0.338445930000000,  0.803629060000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.338445930000000,  0.320427160000000,  0.053629060000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.338445930000000,  0.320427160000000,  0.553629060000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.320427160000000,  0.981981230000000,  0.303629060000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.320427160000000,  0.981981230000000,  0.803629060000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.679572840000000,  0.018018770000000,  0.053629060000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.679572840000000,  0.018018770000000,  0.553629060000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 33    coordinates: [  0.981981230000000,  0.661554070000000,  0.053629060000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.981981230000000,  0.661554070000000,  0.553629060000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 35    coordinates: [  0.661554070000000,  0.679572840000000,  0.303629060000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.661554070000000,  0.679572840000000,  0.803629060000000 ]    mass: 10.811000    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.190334460000000,  0.789633870000000,  0.054054890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.190334460000000,  0.789633870000000,  0.554054890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.092498570000000,  0.367233430000000,  0.393299455000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.092498570000000,  0.367233430000000,  0.893299455000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.140167860000000,  0.888013350000000,  0.254317830000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.140167860000000,  0.888013350000000,  0.754317830000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.367233430000000,  0.274734860000000,  0.143299455000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.367233430000000,  0.274734860000000,  0.643299455000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.888013350000000,  0.747845490000000,  0.004317830000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.888013350000000,  0.747845490000000,  0.504317830000000 ]    mass: 15.999400    reduced_to: 45  - 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