# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51fb3024-a3b1-4cc0-9d9c-035902c9979d/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 Be3Al2(SiO3)6 / P6/mcc (192) / materials id 6030](https://mdr.nims.go.jp/datasets/35f01e2b-4b8d-4728-8958-d339ac096e8e)

## 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/mcc"  number: 192  Hall_symbol: "-P 6 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.244849909999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.622424950000000,     8.006274870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.253285340000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: O  # 7    coordinates: [  0.236743660000000,  0.926165500000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.926165500000000,  0.689421840000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.073834500000000,  0.310578160000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.689421840000000,  0.763256340000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.926165500000000,  0.236743660000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.763256340000000,  0.073834500000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.310578160000000,  0.236743660000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.236743660000000,  0.310578160000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.689421840000000,  0.926165500000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.310578160000000,  0.073834500000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.763256340000000,  0.689421840000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.073834500000000,  0.763256340000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.854626630000000,  0.354179540000000,  0.354162820000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.499552900000000,  0.145373370000000,  0.354162820000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.645820460000000,  0.500447100000000,  0.354162820000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.354179540000000,  0.499552900000000,  0.354162820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.354179540000000,  0.854626630000000,  0.854162820000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.854626630000000,  0.500447100000000,  0.854162820000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.499552900000000,  0.354179540000000,  0.854162820000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.500447100000000,  0.645820460000000,  0.854162820000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.145373370000000,  0.499552900000000,  0.854162820000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.499552900000000,  0.145373370000000,  0.645837180000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.854626630000000,  0.354179540000000,  0.645837180000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.645820460000000,  0.145373370000000,  0.854162820000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.645820460000000,  0.500447100000000,  0.645837180000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.354179540000000,  0.499552900000000,  0.645837180000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.500447100000000,  0.854626630000000,  0.645837180000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.145373370000000,  0.645820460000000,  0.645837180000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.645820460000000,  0.145373370000000,  0.145837180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.145373370000000,  0.499552900000000,  0.145837180000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.500447100000000,  0.645820460000000,  0.145837180000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.499552900000000,  0.354179540000000,  0.145837180000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.854626630000000,  0.500447100000000,  0.145837180000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.500447100000000,  0.854626630000000,  0.354162820000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.145373370000000,  0.645820460000000,  0.354162820000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.354179540000000,  0.854626630000000,  0.145837180000000 ]    mass: 15.999400  - symbol: Al # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Si # 47    coordinates: [  0.727226830000000,  0.115874620000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 48    coordinates: [  0.884125380000000,  0.272773170000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 49    coordinates: [  0.388647780000000,  0.115874620000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.115874620000000,  0.388647780000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.611352220000000,  0.727226830000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.388647780000000,  0.272773170000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.884125380000000,  0.611352220000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.272773170000000,  0.884125380000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 55    coordinates: [  0.727226830000000,  0.611352220000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 56    coordinates: [  0.272773170000000,  0.388647780000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 57    coordinates: [  0.611352220000000,  0.884125380000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 58    coordinates: [  0.115874620000000,  0.727226830000000,  0.500000000000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.108168332610605,     0.062451015931602,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.124902031998309,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108069724779502 ] # c*unit_cell:  lattice:  - [     9.244849909999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.622424950000000,     8.006274870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.253285340000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    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: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.236743660000000,  0.926165500000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.926165500000000,  0.689421840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.073834500000000,  0.310578160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.689421840000000,  0.763256340000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.926165500000000,  0.236743660000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.763256340000000,  0.073834500000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.310578160000000,  0.236743660000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.236743660000000,  0.310578160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.689421840000000,  0.926165500000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.310578160000000,  0.073834500000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.763256340000000,  0.689421840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.073834500000000,  0.763256340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.854626630000000,  0.354179540000000,  0.354162820000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.499552900000000,  0.145373370000000,  0.354162820000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.645820460000000,  0.500447100000000,  0.354162820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.354179540000000,  0.499552900000000,  0.354162820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.354179540000000,  0.854626630000000,  0.854162820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.854626630000000,  0.500447100000000,  0.854162820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.499552900000000,  0.354179540000000,  0.854162820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500447100000000,  0.645820460000000,  0.854162820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.145373370000000,  0.499552900000000,  0.854162820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.499552900000000,  0.145373370000000,  0.645837180000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.854626630000000,  0.354179540000000,  0.645837180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.645820460000000,  0.145373370000000,  0.854162820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.645820460000000,  0.500447100000000,  0.645837180000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.354179540000000,  0.499552900000000,  0.645837180000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.500447100000000,  0.854626630000000,  0.645837180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.145373370000000,  0.645820460000000,  0.645837180000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.645820460000000,  0.145373370000000,  0.145837180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.145373370000000,  0.499552900000000,  0.145837180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.500447100000000,  0.645820460000000,  0.145837180000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.499552900000000,  0.354179540000000,  0.145837180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.854626630000000,  0.500447100000000,  0.145837180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500447100000000,  0.854626630000000,  0.354162820000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.145373370000000,  0.645820460000000,  0.354162820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.354179540000000,  0.854626630000000,  0.145837180000000 ]    mass: 15.999400    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Si # 47    coordinates: [  0.727226830000000,  0.115874620000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 47  - symbol: Si # 48    coordinates: [  0.884125380000000,  0.272773170000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.388647780000000,  0.115874620000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.115874620000000,  0.388647780000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.611352220000000,  0.727226830000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.388647780000000,  0.272773170000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.884125380000000,  0.611352220000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.272773170000000,  0.884125380000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 54  - symbol: Si # 55    coordinates: [  0.727226830000000,  0.611352220000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 56    coordinates: [  0.272773170000000,  0.388647780000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 56  - symbol: Si # 57    coordinates: [  0.611352220000000,  0.884125380000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.115874620000000,  0.727226830000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 58supercell:  lattice:  - [     9.244849909999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.622424950000000,     8.006274870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.506570679999999 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.236743660000000,  0.926165500000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.236743660000000,  0.926165500000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.926165500000000,  0.689421840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.926165500000000,  0.689421840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.073834500000000,  0.310578160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.073834500000000,  0.310578160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.689421840000000,  0.763256340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.689421840000000,  0.763256340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.926165500000000,  0.236743660000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.926165500000000,  0.236743660000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.763256340000000,  0.073834500000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.763256340000000,  0.073834500000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - 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