# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc74bdad-8140-4413-a18b-b9d2a9388571/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 Al2O3 / Pbca (61) / materials id 776490](https://mdr.nims.go.jp/datasets/85b9a750-1401-48a3-8bfc-4b1e52eb0a2e)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.796852480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.050605640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.988046030000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000194560000000,  0.184427290000000,  0.072928930000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.997648150000000,  0.746810940000000,  0.178714180000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.000194560000000,  0.315572710000000,  0.572928930000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.997648150000000,  0.753189060000000,  0.678714180000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.502351850000000,  0.246810940000000,  0.178714180000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.502351850000000,  0.253189060000000,  0.678714180000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.499805440000000,  0.684427290000000,  0.072928930000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.499805440000000,  0.815572710000000,  0.572928930000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.500194560000000,  0.184427290000000,  0.427071070000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.500194560000000,  0.315572710000000,  0.927071070000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.497648150000000,  0.746810940000000,  0.321285820000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.497648150000000,  0.753189060000000,  0.821285820000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.999805440000000,  0.684427290000000,  0.427071070000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.002351850000000,  0.246810940000000,  0.321285820000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.002351850000000,  0.253189060000000,  0.821285820000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.999805440000000,  0.815572710000000,  0.927071070000000 ]    mass: 26.981539  - symbol: O  # 17    coordinates: [  0.142851090000000,  0.116340530000000,  0.203252190000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.142851090000000,  0.383659470000000,  0.703252190000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.152889430000000,  0.835379080000000,  0.049964650000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.152889430000000,  0.664620920000000,  0.549964650000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.197962700000000,  0.962655980000000,  0.376605990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.197962700000000,  0.537344020000000,  0.876605990000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.302037300000000,  0.462655980000000,  0.376605990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.302037300000000,  0.037344020000000,  0.876605990000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.347110570000000,  0.164620920000000,  0.549964650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.347110570000000,  0.335379080000000,  0.049964650000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.357148910000000,  0.616340530000000,  0.203252190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.357148910000000,  0.883659470000000,  0.703252190000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.642851090000000,  0.116340530000000,  0.296747810000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.642851090000000,  0.383659470000000,  0.796747810000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.652889430000000,  0.835379080000000,  0.450035350000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.652889430000000,  0.664620920000000,  0.950035350000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.697962700000000,  0.537344020000000,  0.623394010000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.697962700000000,  0.962655980000000,  0.123394010000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.802037300000000,  0.462655980000000,  0.123394010000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.802037300000000,  0.037344020000000,  0.623394010000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.847110570000000,  0.335379080000000,  0.450035350000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.847110570000000,  0.164620920000000,  0.950035350000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.857148910000000,  0.883659470000000,  0.796747810000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.857148910000000,  0.616340530000000,  0.296747810000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.208470034083683,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.197996056567980,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071489613192244 ] # c*unit_cell:  lattice:  - [     4.796852480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.050605640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.988046030000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000194560000000,  0.184427290000000,  0.072928930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.997648150000000,  0.746810940000000,  0.178714180000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.000194560000000,  0.315572710000000,  0.572928930000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.997648150000000,  0.753189060000000,  0.678714180000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.502351850000000,  0.246810940000000,  0.178714180000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.502351850000000,  0.253189060000000,  0.678714180000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.499805440000000,  0.684427290000000,  0.072928930000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.499805440000000,  0.815572710000000,  0.572928930000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.500194560000000,  0.184427290000000,  0.427071070000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.500194560000000,  0.315572710000000,  0.927071070000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.497648150000000,  0.746810940000000,  0.321285820000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.497648150000000,  0.753189060000000,  0.821285820000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.999805440000000,  0.684427290000000,  0.427071070000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.002351850000000,  0.246810940000000,  0.321285820000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.002351850000000,  0.253189060000000,  0.821285820000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.999805440000000,  0.815572710000000,  0.927071070000000 ]    mass: 26.981539    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.142851090000000,  0.116340530000000,  0.203252190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.142851090000000,  0.383659470000000,  0.703252190000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.152889430000000,  0.835379080000000,  0.049964650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.152889430000000,  0.664620920000000,  0.549964650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.197962700000000,  0.962655980000000,  0.376605990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.197962700000000,  0.537344020000000,  0.876605990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.302037300000000,  0.462655980000000,  0.376605990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.302037300000000,  0.037344020000000,  0.876605990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.347110570000000,  0.164620920000000,  0.549964650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.347110570000000,  0.335379080000000,  0.049964650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.357148910000000,  0.616340530000000,  0.203252190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.357148910000000,  0.883659470000000,  0.703252190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.642851090000000,  0.116340530000000,  0.296747810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.642851090000000,  0.383659470000000,  0.796747810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.652889430000000,  0.835379080000000,  0.450035350000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.652889430000000,  0.664620920000000,  0.950035350000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.697962700000000,  0.537344020000000,  0.623394010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.697962700000000,  0.962655980000000,  0.123394010000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.802037300000000,  0.462655980000000,  0.123394010000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.802037300000000,  0.037344020000000,  0.623394010000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.847110570000000,  0.335379080000000,  0.450035350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.847110570000000,  0.164620920000000,  0.950035350000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.857148910000000,  0.883659470000000,  0.796747810000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.857148910000000,  0.616340530000000,  0.296747810000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     9.593704960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.050605640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.988046030000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000097280000000,  0.184427290000000,  0.072928930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500097280000000,  0.184427290000000,  0.072928930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 3    coordinates: [  0.498824075000000,  0.746810940000000,  0.178714180000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.998824075000000,  0.746810940000000,  0.178714180000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 5    coordinates: [  0.000097280000000,  0.315572710000000,  0.572928930000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.500097280000000,  0.315572710000000,  0.572928930000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 7    coordinates: [  0.498824075000000,  0.753189060000000,  0.678714180000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.998824075000000,  0.753189060000000,  0.678714180000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 9    coordinates: [  0.251175925000000,  0.246810940000000,  0.178714180000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.751175925000000,  0.246810940000000,  0.178714180000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.251175925000000,  0.253189060000000,  0.678714180000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.751175925000000,  0.253189060000000,  0.678714180000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.249902720000000,  0.684427290000000,  0.072928930000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.749902720000000,  0.684427290000000,  0.072928930000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.249902720000000,  0.815572710000000,  0.572928930000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.749902720000000,  0.815572710000000,  0.572928930000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 17    coordinates: [  0.250097280000000,  0.184427290000000,  0.427071070000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.750097280000000,  0.184427290000000,  0.427071070000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 19    coordinates: [  0.250097280000000,  0.315572710000000,  0.927071070000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.750097280000000,  0.315572710000000,  0.927071070000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 21    coordinates: [  0.248824075000000,  0.746810940000000,  0.321285820000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.748824075000000,  0.746810940000000,  0.321285820000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 23    coordinates: [  0.248824075000000,  0.753189060000000,  0.821285820000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.748824075000000,  0.753189060000000,  0.821285820000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 25    coordinates: [  0.499902720000000,  0.684427290000000,  0.427071070000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.999902720000000,  0.684427290000000,  0.427071070000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 27    coordinates: [  0.001175925000000,  0.246810940000000,  0.321285820000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.501175925000000,  0.246810940000000,  0.321285820000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 29    coordinates: [  0.001175925000000,  0.253189060000000,  0.821285820000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.501175925000000,  0.253189060000000,  0.821285820000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 31    coordinates: [  0.499902720000000,  0.815572710000000,  0.927071070000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.999902720000000,  0.815572710000000,  0.927071070000000 ]    mass: 26.981539    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.071425545000000,  0.116340530000000,  0.203252190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.571425545000000,  0.116340530000000,  0.203252190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.071425545000000,  0.383659470000000,  0.703252190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.571425545000000,  0.383659470000000,  0.703252190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.076444715000000,  0.835379080000000,  0.049964650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.576444715000000,  0.835379080000000,  0.049964650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.076444715000000,  0.664620920000000,  0.549964650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.576444715000000,  0.664620920000000,  0.549964650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.098981350000000,  0.962655980000000,  0.376605990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.598981350000000,  0.962655980000000,  0.376605990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.098981350000000,  0.537344020000000,  0.876605990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.598981350000000,  0.537344020000000,  0.876605990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.151018650000000,  0.462655980000000,  0.376605990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.651018650000000,  0.462655980000000,  0.376605990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.151018650000000,  0.037344020000000,  0.876605990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.651018650000000,  0.037344020000000,  0.876605990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.173555285000000,  0.164620920000000,  0.549964650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.673555285000000,  0.164620920000000,  0.549964650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.173555285000000,  0.335379080000000,  0.049964650000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.673555285000000,  0.335379080000000,  0.049964650000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.178574455000000,  0.616340530000000,  0.203252190000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.678574455000000,  0.616340530000000,  0.203252190000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.178574455000000,  0.883659470000000,  0.703252190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.678574455000000,  0.883659470000000,  0.703252190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.321425545000000,  0.116340530000000,  0.296747810000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.821425545000000,  0.116340530000000,  0.296747810000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.321425545000000,  0.383659470000000,  0.796747810000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.821425545000000,  0.383659470000000,  0.796747810000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.326444715000000,  0.835379080000000,  0.450035350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.826444715000000,  0.835379080000000,  0.450035350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.326444715000000,  0.664620920000000,  0.950035350000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.826444715000000,  0.664620920000000,  0.950035350000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.348981350000000,  0.537344020000000,  0.623394010000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.848981350000000,  0.537344020000000,  0.623394010000000 ]    mass: 15.999400    reduced_to: 65  - 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