# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47a1fb27-d98a-4ffc-a4a6-6ea9b989d584/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 Be3Zn4Si3SO12 / P-43n (218) / materials id 6856](https://mdr.nims.go.jp/datasets/a1a9f57e-6823-44fc-8ab7-18b9b0b33c4d)

## 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:  - [     8.113865060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.113865060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.113865060000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182  - symbol: O  # 7    coordinates: [  0.362957720000000,  0.637828230000000,  0.095185150000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.137828230000000,  0.862957720000000,  0.595185150000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.137828230000000,  0.137042280000000,  0.404814850000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.362171770000000,  0.904814850000000,  0.362957720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.362171770000000,  0.095185150000000,  0.637042280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.095185150000000,  0.362957720000000,  0.637828230000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.904814850000000,  0.362957720000000,  0.362171770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.637042280000000,  0.362171770000000,  0.095185150000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.404814850000000,  0.862171770000000,  0.862957720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.404814850000000,  0.137828230000000,  0.137042280000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.137042280000000,  0.404814850000000,  0.137828230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.862957720000000,  0.595185150000000,  0.137828230000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.637828230000000,  0.904814850000000,  0.637042280000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.862957720000000,  0.404814850000000,  0.862171770000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.595185150000000,  0.862171770000000,  0.137042280000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.595185150000000,  0.137828230000000,  0.862957720000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.904814850000000,  0.637042280000000,  0.637828230000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.137042280000000,  0.595185150000000,  0.862171770000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.862171770000000,  0.137042280000000,  0.595185150000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.862171770000000,  0.862957720000000,  0.404814850000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.362957720000000,  0.362171770000000,  0.904814850000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.637042280000000,  0.637828230000000,  0.904814850000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.095185150000000,  0.637042280000000,  0.362171770000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.637828230000000,  0.095185150000000,  0.362957720000000 ]    mass: 15.999400  - symbol: Si # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: Zn # 39    coordinates: [  0.664792620000000,  0.664792620000000,  0.664792620000000 ]    mass: 65.380000  - symbol: Zn # 40    coordinates: [  0.835207380000000,  0.164792620000000,  0.835207380000000 ]    mass: 65.380000  - symbol: Zn # 41    coordinates: [  0.164792620000000,  0.835207380000000,  0.835207380000000 ]    mass: 65.380000  - symbol: Zn # 42    coordinates: [  0.835207380000000,  0.835207380000000,  0.164792620000000 ]    mass: 65.380000  - symbol: Zn # 43    coordinates: [  0.664792620000000,  0.335207380000000,  0.335207380000000 ]    mass: 65.380000  - symbol: Zn # 44    coordinates: [  0.335207380000000,  0.335207380000000,  0.664792620000000 ]    mass: 65.380000  - symbol: Zn # 45    coordinates: [  0.335207380000000,  0.664792620000000,  0.335207380000000 ]    mass: 65.380000  - symbol: Zn # 46    coordinates: [  0.164792620000000,  0.164792620000000,  0.164792620000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.123245825830877,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.123245825830877,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.123245825830877 ] # c*unit_cell:  lattice:  - [     8.113865060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.113865060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.113865060000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.362957720000000,  0.637828230000000,  0.095185150000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.137828230000000,  0.862957720000000,  0.595185150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.137828230000000,  0.137042280000000,  0.404814850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.362171770000000,  0.904814850000000,  0.362957720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.362171770000000,  0.095185150000000,  0.637042280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.095185150000000,  0.362957720000000,  0.637828230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.904814850000000,  0.362957720000000,  0.362171770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.637042280000000,  0.362171770000000,  0.095185150000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.404814850000000,  0.862171770000000,  0.862957720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.404814850000000,  0.137828230000000,  0.137042280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.137042280000000,  0.404814850000000,  0.137828230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.862957720000000,  0.595185150000000,  0.137828230000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.637828230000000,  0.904814850000000,  0.637042280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.862957720000000,  0.404814850000000,  0.862171770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.595185150000000,  0.862171770000000,  0.137042280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.595185150000000,  0.137828230000000,  0.862957720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.904814850000000,  0.637042280000000,  0.637828230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.137042280000000,  0.595185150000000,  0.862171770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.862171770000000,  0.137042280000000,  0.595185150000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.862171770000000,  0.862957720000000,  0.404814850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.362957720000000,  0.362171770000000,  0.904814850000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.637042280000000,  0.637828230000000,  0.904814850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.095185150000000,  0.637042280000000,  0.362171770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.637828230000000,  0.095185150000000,  0.362957720000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.664792620000000,  0.664792620000000,  0.664792620000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.835207380000000,  0.164792620000000,  0.835207380000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.164792620000000,  0.835207380000000,  0.835207380000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 42    coordinates: [  0.835207380000000,  0.835207380000000,  0.164792620000000 ]    mass: 65.380000    reduced_to: 42  - symbol: Zn # 43    coordinates: [  0.664792620000000,  0.335207380000000,  0.335207380000000 ]    mass: 65.380000    reduced_to: 43  - symbol: Zn # 44    coordinates: [  0.335207380000000,  0.335207380000000,  0.664792620000000 ]    mass: 65.380000    reduced_to: 44  - symbol: Zn # 45    coordinates: [  0.335207380000000,  0.664792620000000,  0.335207380000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.164792620000000,  0.164792620000000,  0.164792620000000 ]    mass: 65.380000    reduced_to: 46supercell:  lattice:  - [     8.113865060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.113865060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.113865060000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.362957720000000,  0.637828230000000,  0.095185150000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.137828230000000,  0.862957720000000,  0.595185150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.137828230000000,  0.137042280000000,  0.404814850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.362171770000000,  0.904814850000000,  0.362957720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.362171770000000,  0.095185150000000,  0.637042280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.095185150000000,  0.362957720000000,  0.637828230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.904814850000000,  0.362957720000000,  0.362171770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.637042280000000,  0.362171770000000,  0.095185150000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.404814850000000,  0.862171770000000,  0.862957720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.404814850000000,  0.137828230000000,  0.137042280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.137042280000000,  0.404814850000000,  0.137828230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.862957720000000,  0.595185150000000,  0.137828230000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.637828230000000,  0.904814850000000,  0.637042280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.862957720000000,  0.404814850000000,  0.862171770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.595185150000000,  0.862171770000000,  0.137042280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.595185150000000,  0.137828230000000,  0.862957720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.904814850000000,  0.637042280000000,  0.637828230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.137042280000000,  0.595185150000000,  0.862171770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.862171770000000,  0.137042280000000,  0.595185150000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.862171770000000,  0.862957720000000,  0.404814850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.362957720000000,  0.362171770000000,  0.904814850000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.637042280000000,  0.637828230000000,  0.904814850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.095185150000000,  0.637042280000000,  0.362171770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.637828230000000,  0.095185150000000,  0.362957720000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.664792620000000,  0.664792620000000,  0.664792620000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.835207380000000,  0.164792620000000,  0.835207380000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.164792620000000,  0.835207380000000,  0.835207380000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 42    coordinates: [  0.835207380000000,  0.835207380000000,  0.164792620000000 ]    mass: 65.380000    reduced_to: 42  - symbol: Zn # 43    coordinates: [  0.664792620000000,  0.335207380000000,  0.335207380000000 ]    mass: 65.380000    reduced_to: 43  - symbol: Zn # 44    coordinates: [  0.335207380000000,  0.335207380000000,  0.664792620000000 ]    mass: 65.380000    reduced_to: 44  - symbol: Zn # 45    coordinates: [  0.335207380000000,  0.664792620000000,  0.335207380000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.164792620000000,  0.164792620000000,  0.164792620000000 ]    mass: 65.380000    reduced_to: 46displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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