# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/afd08f6e-6649-44a8-8644-e689dd7fe56d/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 TbK3Si2O7 / P6_3/mcm (193) / materials id 16594](https://mdr.nims.go.jp/datasets/a1f80363-c905-454e-ac5e-a6eb73b1f8ca)

## 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/mcm"  number: 193  Hall_symbol: "-P 6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.898551480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.949275750000000,     8.572397049999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.401239439999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.591562260000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.591562260000000,  0.591562260000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.408437740000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.591562260000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.408437740000000,  0.408437740000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.408437740000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.176780080000000,  0.176780080000000,  0.147976560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.823219920000000,  0.147976560000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.823219920000000,  0.000000000000000,  0.147976560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.176780080000000,  0.000000000000000,  0.647976560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.823219920000000,  0.352023440000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.823219920000000,  0.823219920000000,  0.647976560000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.176780080000000,  0.647976560000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.823219920000000,  0.823219920000000,  0.852023440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.176780080000000,  0.000000000000000,  0.852023440000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.823219920000000,  0.000000000000000,  0.352023440000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.176780080000000,  0.176780080000000,  0.352023440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.176780080000000,  0.852023440000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.155683800000000,  0.678095740000000,  0.091580640000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.522411930000000,  0.844316200000000,  0.091580640000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.321904260000000,  0.477588070000000,  0.091580640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.678095740000000,  0.522411930000000,  0.591580640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.477588070000000,  0.321904260000000,  0.408419360000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.844316200000000,  0.321904260000000,  0.591580640000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.477588070000000,  0.155683800000000,  0.591580640000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.321904260000000,  0.844316200000000,  0.908419360000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.155683800000000,  0.477588070000000,  0.908419360000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.844316200000000,  0.522411930000000,  0.408419360000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.678095740000000,  0.155683800000000,  0.408419360000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.522411930000000,  0.678095740000000,  0.908419360000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.844316200000000,  0.321904260000000,  0.908419360000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.477588070000000,  0.155683800000000,  0.908419360000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.678095740000000,  0.522411930000000,  0.908419360000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.321904260000000,  0.477588070000000,  0.408419360000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.522411930000000,  0.678095740000000,  0.591580640000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.155683800000000,  0.678095740000000,  0.408419360000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.477588070000000,  0.321904260000000,  0.091580640000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.321904260000000,  0.844316200000000,  0.591580640000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.155683800000000,  0.477588070000000,  0.591580640000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.844316200000000,  0.522411930000000,  0.091580640000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.678095740000000,  0.155683800000000,  0.091580640000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.522411930000000,  0.844316200000000,  0.408419360000000 ]    mass: 15.999400  - symbol: Si # 43    coordinates: [  0.341449280000000,  0.341449280000000,  0.142886910000000 ]    mass: 28.085500  - symbol: Si # 44    coordinates: [  0.000000000000000,  0.658550720000000,  0.142886910000000 ]    mass: 28.085500  - symbol: Si # 45    coordinates: [  0.658550720000000,  0.000000000000000,  0.142886910000000 ]    mass: 28.085500  - symbol: Si # 46    coordinates: [  0.341449280000000,  0.000000000000000,  0.642886910000000 ]    mass: 28.085500  - symbol: Si # 47    coordinates: [  0.000000000000000,  0.658550720000000,  0.357113090000000 ]    mass: 28.085500  - symbol: Si # 48    coordinates: [  0.658550720000000,  0.658550720000000,  0.642886910000000 ]    mass: 28.085500  - symbol: Si # 49    coordinates: [  0.000000000000000,  0.341449280000000,  0.642886910000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.658550720000000,  0.658550720000000,  0.857113090000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.341449280000000,  0.000000000000000,  0.857113090000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.658550720000000,  0.000000000000000,  0.357113090000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.341449280000000,  0.341449280000000,  0.357113090000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.000000000000000,  0.341449280000000,  0.857113090000000 ]    mass: 28.085500  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.667422940000000,  0.909370970000000 ]    mass: 39.098300  - symbol: K  # 57    coordinates: [  0.667422940000000,  0.667422940000000,  0.409370970000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.332577060000000,  0.000000000000000,  0.409370970000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.667422940000000,  0.000000000000000,  0.909370970000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.332577060000000,  0.332577060000000,  0.909370970000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.667422940000000,  0.590629030000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.332577060000000,  0.332577060000000,  0.590629030000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.000000000000000,  0.332577060000000,  0.090629030000000 ]    mass: 39.098300  - symbol: K  # 69    coordinates: [  0.332577060000000,  0.000000000000000,  0.090629030000000 ]    mass: 39.098300  - symbol: K  # 70    coordinates: [  0.667422940000000,  0.000000000000000,  0.590629030000000 ]    mass: 39.098300  - symbol: K  # 71    coordinates: [  0.000000000000000,  0.332577060000000,  0.409370970000000 ]    mass: 39.098300  - symbol: K  # 72    coordinates: [  0.667422940000000,  0.667422940000000,  0.090629030000000 ]    mass: 39.098300  - symbol: Tb # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350  - symbol: Tb # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Tb # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Tb # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.101024882481088,     0.058326743161092,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.116653486086485,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.069438467721220 ] # c*unit_cell:  lattice:  - [     9.898551480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.949275750000000,     8.572397049999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.401239439999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.591562260000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.591562260000000,  0.591562260000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.408437740000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.591562260000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.408437740000000,  0.408437740000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.408437740000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.176780080000000,  0.176780080000000,  0.147976560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.823219920000000,  0.147976560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.823219920000000,  0.000000000000000,  0.147976560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176780080000000,  0.000000000000000,  0.647976560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.823219920000000,  0.352023440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.823219920000000,  0.823219920000000,  0.647976560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.176780080000000,  0.647976560000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.823219920000000,  0.823219920000000,  0.852023440000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.176780080000000,  0.000000000000000,  0.852023440000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.823219920000000,  0.000000000000000,  0.352023440000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.176780080000000,  0.176780080000000,  0.352023440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.176780080000000,  0.852023440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.155683800000000,  0.678095740000000,  0.091580640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.522411930000000,  0.844316200000000,  0.091580640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.321904260000000,  0.477588070000000,  0.091580640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.678095740000000,  0.522411930000000,  0.591580640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.477588070000000,  0.321904260000000,  0.408419360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.844316200000000,  0.321904260000000,  0.591580640000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.477588070000000,  0.155683800000000,  0.591580640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.321904260000000,  0.844316200000000,  0.908419360000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.155683800000000,  0.477588070000000,  0.908419360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.844316200000000,  0.522411930000000,  0.408419360000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.678095740000000,  0.155683800000000,  0.408419360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.522411930000000,  0.678095740000000,  0.908419360000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.844316200000000,  0.321904260000000,  0.908419360000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.477588070000000,  0.155683800000000,  0.908419360000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.678095740000000,  0.522411930000000,  0.908419360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.321904260000000,  0.477588070000000,  0.408419360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.522411930000000,  0.678095740000000,  0.591580640000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.155683800000000,  0.678095740000000,  0.408419360000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.477588070000000,  0.321904260000000,  0.091580640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.321904260000000,  0.844316200000000,  0.591580640000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.155683800000000,  0.477588070000000,  0.591580640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.844316200000000,  0.522411930000000,  0.091580640000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.678095740000000,  0.155683800000000,  0.091580640000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.522411930000000,  0.844316200000000,  0.408419360000000 ]    mass: 15.999400    reduced_to: 42  - symbol: Si # 43    coordinates: [  0.341449280000000,  0.341449280000000,  0.142886910000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.000000000000000,  0.658550720000000,  0.142886910000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Si # 45    coordinates: [  0.658550720000000,  0.000000000000000,  0.142886910000000 ]    mass: 28.085500    reduced_to: 45  - symbol: Si # 46    coordinates: [  0.341449280000000,  0.000000000000000,  0.642886910000000 ]    mass: 28.085500    reduced_to: 46  - symbol: Si # 47    coordinates: [  0.000000000000000,  0.658550720000000,  0.357113090000000 ]    mass: 28.085500    reduced_to: 47  - symbol: Si # 48    coordinates: [  0.658550720000000,  0.658550720000000,  0.642886910000000 ]    mass: 28.085500    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.000000000000000,  0.341449280000000,  0.642886910000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.658550720000000,  0.658550720000000,  0.857113090000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.341449280000000,  0.000000000000000,  0.857113090000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.658550720000000,  0.000000000000000,  0.357113090000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.341449280000000,  0.341449280000000,  0.357113090000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.000000000000000,  0.341449280000000,  0.857113090000000 ]    mass: 28.085500    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.667422940000000,  0.909370970000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.667422940000000,  0.667422940000000,  0.409370970000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.332577060000000,  0.000000000000000,  0.409370970000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.667422940000000,  0.000000000000000,  0.909370970000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.332577060000000,  0.332577060000000,  0.909370970000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.667422940000000,  0.590629030000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.332577060000000,  0.332577060000000,  0.590629030000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.000000000000000,  0.332577060000000,  0.090629030000000 ]    mass: 39.098300    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.332577060000000,  0.000000000000000,  0.090629030000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.667422940000000,  0.000000000000000,  0.590629030000000 ]    mass: 39.098300    reduced_to: 70  - symbol: K  # 71    coordinates: [  0.000000000000000,  0.332577060000000,  0.409370970000000 ]    mass: 39.098300    reduced_to: 71  - symbol: K  # 72    coordinates: [  0.667422940000000,  0.667422940000000,  0.090629030000000 ]    mass: 39.098300    reduced_to: 72  - symbol: Tb # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 74  - 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