# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/944de173-9eb2-4e36-a3eb-7e8972ece001/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 Na4Al3Si3BrO12 / P-43n (218) / materials id 23147](https://mdr.nims.go.jp/datasets/bbeb337e-a8b6-487a-984f-390738032f38)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.956044860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.956044860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956044860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.350049970000000,  0.060415850000000,  0.640083060000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.640083060000000,  0.649950030000000,  0.939584150000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.640083060000000,  0.350049970000000,  0.060415850000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.649950030000000,  0.939584150000000,  0.640083060000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.350049970000000,  0.939584150000000,  0.359916940000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.939584150000000,  0.640083060000000,  0.649950030000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.060415850000000,  0.359916940000000,  0.649950030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.859916940000000,  0.560415850000000,  0.149950030000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.859916940000000,  0.439584150000000,  0.850049970000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.140083060000000,  0.560415850000000,  0.850049970000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.439584150000000,  0.850049970000000,  0.859916940000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.850049970000000,  0.140083060000000,  0.560415850000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.850049970000000,  0.859916940000000,  0.439584150000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.560415850000000,  0.149950030000000,  0.859916940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.149950030000000,  0.859916940000000,  0.560415850000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.560415850000000,  0.850049970000000,  0.140083060000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.439584150000000,  0.149950030000000,  0.140083060000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.149950030000000,  0.140083060000000,  0.439584150000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.060415850000000,  0.640083060000000,  0.350049970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.939584150000000,  0.359916940000000,  0.350049970000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.140083060000000,  0.439584150000000,  0.149950030000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.359916940000000,  0.649950030000000,  0.060415850000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.359916940000000,  0.350049970000000,  0.939584150000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.649950030000000,  0.060415850000000,  0.359916940000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.184503640000000,  0.184503640000000,  0.184503640000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.684503640000000,  0.684503640000000,  0.684503640000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.315496360000000,  0.684503640000000,  0.315496360000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.315496360000000,  0.315496360000000,  0.684503640000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.684503640000000,  0.315496360000000,  0.315496360000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.815496360000000,  0.815496360000000,  0.184503640000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.815496360000000,  0.184503640000000,  0.815496360000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.184503640000000,  0.815496360000000,  0.815496360000000 ]    mass: 22.989769  - symbol: Al # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Si # 39    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 40    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 43    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Br # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.111656430448027,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.111656430448027,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111656430448027 ] # c*unit_cell:  lattice:  - [     8.956044860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.956044860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956044860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.350049970000000,  0.060415850000000,  0.640083060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.640083060000000,  0.649950030000000,  0.939584150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.640083060000000,  0.350049970000000,  0.060415850000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.649950030000000,  0.939584150000000,  0.640083060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.350049970000000,  0.939584150000000,  0.359916940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.939584150000000,  0.640083060000000,  0.649950030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.060415850000000,  0.359916940000000,  0.649950030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.859916940000000,  0.560415850000000,  0.149950030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.859916940000000,  0.439584150000000,  0.850049970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.140083060000000,  0.560415850000000,  0.850049970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.439584150000000,  0.850049970000000,  0.859916940000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.850049970000000,  0.140083060000000,  0.560415850000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.850049970000000,  0.859916940000000,  0.439584150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.560415850000000,  0.149950030000000,  0.859916940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.149950030000000,  0.859916940000000,  0.560415850000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.560415850000000,  0.850049970000000,  0.140083060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.439584150000000,  0.149950030000000,  0.140083060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.149950030000000,  0.140083060000000,  0.439584150000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.060415850000000,  0.640083060000000,  0.350049970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.939584150000000,  0.359916940000000,  0.350049970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.140083060000000,  0.439584150000000,  0.149950030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.359916940000000,  0.649950030000000,  0.060415850000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.359916940000000,  0.350049970000000,  0.939584150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.649950030000000,  0.060415850000000,  0.359916940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.184503640000000,  0.184503640000000,  0.184503640000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.684503640000000,  0.684503640000000,  0.684503640000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.315496360000000,  0.684503640000000,  0.315496360000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.315496360000000,  0.315496360000000,  0.684503640000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.684503640000000,  0.315496360000000,  0.315496360000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.815496360000000,  0.815496360000000,  0.184503640000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.815496360000000,  0.184503640000000,  0.815496360000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.184503640000000,  0.815496360000000,  0.815496360000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Si # 39    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 40  - symbol: Si # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 42  - symbol: Si # 43    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 46supercell:  lattice:  - [     8.956044860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.956044860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.956044860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.350049970000000,  0.060415850000000,  0.640083060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.640083060000000,  0.649950030000000,  0.939584150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.640083060000000,  0.350049970000000,  0.060415850000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.649950030000000,  0.939584150000000,  0.640083060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.350049970000000,  0.939584150000000,  0.359916940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.939584150000000,  0.640083060000000,  0.649950030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.060415850000000,  0.359916940000000,  0.649950030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.859916940000000,  0.560415850000000,  0.149950030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.859916940000000,  0.439584150000000,  0.850049970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.140083060000000,  0.560415850000000,  0.850049970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.439584150000000,  0.850049970000000,  0.859916940000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.850049970000000,  0.140083060000000,  0.560415850000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.850049970000000,  0.859916940000000,  0.439584150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.560415850000000,  0.149950030000000,  0.859916940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.149950030000000,  0.859916940000000,  0.560415850000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.560415850000000,  0.850049970000000,  0.140083060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.439584150000000,  0.149950030000000,  0.140083060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.149950030000000,  0.140083060000000,  0.439584150000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.060415850000000,  0.640083060000000,  0.350049970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.939584150000000,  0.359916940000000,  0.350049970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.140083060000000,  0.439584150000000,  0.149950030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.359916940000000,  0.649950030000000,  0.060415850000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.359916940000000,  0.350049970000000,  0.939584150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.649950030000000,  0.060415850000000,  0.359916940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.184503640000000,  0.184503640000000,  0.184503640000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.684503640000000,  0.684503640000000,  0.684503640000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.315496360000000,  0.684503640000000,  0.315496360000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.315496360000000,  0.315496360000000,  0.684503640000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.684503640000000,  0.315496360000000,  0.315496360000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.815496360000000,  0.815496360000000,  0.184503640000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.815496360000000,  0.184503640000000,  0.815496360000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.184503640000000,  0.815496360000000,  0.815496360000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Si # 39    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 40  - symbol: Si # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 42  - symbol: Si # 43    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 46displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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