# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eaff0dea-765a-4ef0-86fa-e2d7faecef0b/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 Ba3GeO5 / P4/ncc (130) / materials id 778602](https://mdr.nims.go.jp/datasets/073cfc8f-8bfe-4e5f-98d9-7a7442aec596)

## 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: "P4/ncc"  number: 130  Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.319756320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.319756320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.664001740000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.999605770000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.499605770000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.183128990000000,  0.816871010000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.183128990000000,  0.183128990000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.316871010000000,  0.316871010000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.316871010000000,  0.683128990000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000394230000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500394230000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.683128990000000,  0.316871010000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.683128990000000,  0.683128990000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.816871010000000,  0.816871010000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.816871010000000,  0.183128990000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.224210760000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.724210760000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.113623720000000,  0.846437770000000,  0.406723760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.113623720000000,  0.153562230000000,  0.906723760000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.153562230000000,  0.113623720000000,  0.593276240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.153562230000000,  0.886376280000000,  0.093276240000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.346437770000000,  0.613623720000000,  0.906723760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.346437770000000,  0.386376280000000,  0.406723760000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.386376280000000,  0.346437770000000,  0.093276240000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.386376280000000,  0.653562230000000,  0.593276240000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.275789240000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.775789240000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.613623720000000,  0.346437770000000,  0.593276240000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.613623720000000,  0.653562230000000,  0.093276240000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.653562230000000,  0.613623720000000,  0.406723760000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.653562230000000,  0.386376280000000,  0.906723760000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.846437770000000,  0.886376280000000,  0.593276240000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.846437770000000,  0.113623720000000,  0.093276240000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.886376280000000,  0.153562230000000,  0.406723760000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.886376280000000,  0.846437770000000,  0.906723760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.136616569771273,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.136616569771273,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.085733869240661 ] # c*unit_cell:  lattice:  - [     7.319756320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.319756320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.664001740000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.999605770000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.499605770000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.183128990000000,  0.816871010000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.183128990000000,  0.183128990000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.316871010000000,  0.316871010000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.316871010000000,  0.683128990000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000394230000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500394230000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.683128990000000,  0.316871010000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.683128990000000,  0.683128990000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.816871010000000,  0.816871010000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.816871010000000,  0.183128990000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.224210760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.724210760000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.113623720000000,  0.846437770000000,  0.406723760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.113623720000000,  0.153562230000000,  0.906723760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.153562230000000,  0.113623720000000,  0.593276240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.153562230000000,  0.886376280000000,  0.093276240000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.346437770000000,  0.613623720000000,  0.906723760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.346437770000000,  0.386376280000000,  0.406723760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.386376280000000,  0.346437770000000,  0.093276240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.386376280000000,  0.653562230000000,  0.593276240000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.275789240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.775789240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.613623720000000,  0.346437770000000,  0.593276240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.613623720000000,  0.653562230000000,  0.093276240000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.653562230000000,  0.613623720000000,  0.406723760000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.653562230000000,  0.386376280000000,  0.906723760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.846437770000000,  0.886376280000000,  0.593276240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.846437770000000,  0.113623720000000,  0.093276240000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.886376280000000,  0.153562230000000,  0.406723760000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.886376280000000,  0.846437770000000,  0.906723760000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    14.639512640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.639512640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.664001740000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.999605770000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.999605770000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.999605770000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.999605770000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.499605770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.499605770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.499605770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.499605770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.091564495000000,  0.408435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.591564495000000,  0.408435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.091564495000000,  0.908435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.591564495000000,  0.908435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.091564495000000,  0.091564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.591564495000000,  0.091564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.091564495000000,  0.591564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.591564495000000,  0.591564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.158435505000000,  0.158435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.658435505000000,  0.158435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.158435505000000,  0.658435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 20    coordinates: [  0.658435505000000,  0.658435505000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 21    coordinates: [  0.158435505000000,  0.341564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.658435505000000,  0.341564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.158435505000000,  0.841564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 24    coordinates: [  0.658435505000000,  0.841564495000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.000394230000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.000394230000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.000394230000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.000394230000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.500394230000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.500394230000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.500394230000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.500394230000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.341564495000000,  0.158435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.841564495000000,  0.158435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 35    coordinates: [  0.341564495000000,  0.658435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 36    coordinates: [  0.841564495000000,  0.658435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 37    coordinates: [  0.341564495000000,  0.341564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.841564495000000,  0.341564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 39    coordinates: [  0.341564495000000,  0.841564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 40    coordinates: [  0.841564495000000,  0.841564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 41    coordinates: [  0.408435505000000,  0.408435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.908435505000000,  0.408435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 43    coordinates: [  0.408435505000000,  0.908435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 44    coordinates: [  0.908435505000000,  0.908435505000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 45    coordinates: [  0.408435505000000,  0.091564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.908435505000000,  0.091564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 47    coordinates: [  0.408435505000000,  0.591564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 48    coordinates: [  0.908435505000000,  0.591564495000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ge # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.224210760000000 ]    mass: 15.999400    reduced_to: 65  - 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