# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ef83f66-2463-414b-8a05-414e79577469/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 Y11Ta5O28 / Pm (6) / materials id 758379](https://mdr.nims.go.jp/datasets/d525c2e9-1a91-4eec-b678-301c308d11ec)

## 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: "Pm"  number: 6  Hall_symbol: "P -2y"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.353479090000000,     0.000000000000000,     0.019248920000000 ] # a  - [     0.000000000000000,     7.349169250000000,     0.000000000000000 ] # b  - [    -0.052082870000000,     0.000000000000000,    10.380098869999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.522271100000000,  0.242609140000000,  0.994852580000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.522271100000000,  0.757390860000000,  0.994852580000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.740598730000000,  0.000000000000000,  0.728697900000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.760664720000000,  0.500000000000000,  0.753866580000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.274387640000000,  0.000000000000000,  0.733348100000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.241120080000000,  0.500000000000000,  0.766511010000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.006657760000000,  0.751814500000000,  0.503368120000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.006657760000000,  0.248185500000000,  0.503368120000000 ]    mass: 88.905850  - symbol: Y  # 9    coordinates: [  0.232344880000000,  0.000000000000000,  0.243513730000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.759039320000000,  0.000000000000000,  0.243494160000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.730122380000000,  0.500000000000000,  0.265510360000000 ]    mass: 88.905850  - symbol: Ta # 12    coordinates: [  0.000269120000000,  0.251746790000000,  0.002724160000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.000269120000000,  0.748253210000000,  0.002724160000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.507988080000000,  0.725186640000000,  0.514010440000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.507988080000000,  0.274813360000000,  0.514010440000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.263633100000000,  0.500000000000000,  0.274878500000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.803066230000000,  0.218780010000000,  0.877610670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.803066230000000,  0.781219990000000,  0.877610670000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.209006300000000,  0.216024900000000,  0.889443230000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.209006300000000,  0.783975100000000,  0.889443230000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.510029880000000,  0.000000000000000,  0.864720200000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.507335750000000,  0.500000000000000,  0.877474210000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.010641420000000,  0.000000000000000,  0.632852350000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.006061040000000,  0.500000000000000,  0.635680080000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.290894910000000,  0.727609740000000,  0.625714210000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.290894910000000,  0.272390260000000,  0.625714210000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.726667420000000,  0.263853700000000,  0.624110740000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.726667420000000,  0.736146300000000,  0.624110740000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.501285830000000,  0.000000000000000,  0.571021470000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.479345020000000,  0.500000000000000,  0.404549080000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.292086420000000,  0.244451560000000,  0.368950140000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.292086420000000,  0.755548440000000,  0.368950140000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.698955850000000,  0.231198740000000,  0.378359990000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.698955850000000,  0.768801260000000,  0.378359990000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.998637380000000,  0.000000000000000,  0.367954710000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.016729790000000,  0.500000000000000,  0.362020590000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.490721380000000,  0.000000000000000,  0.132918290000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.467909330000000,  0.500000000000000,  0.151833440000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.781822930000000,  0.277579730000000,  0.120783290000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.781822930000000,  0.722420270000000,  0.120783290000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.158312600000000,  0.316017360000000,  0.147260470000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.158312600000000,  0.683982640000000,  0.147260470000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.011744430000000,  0.000000000000000,  0.077390890000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.001650510000000,  0.500000000000000,  0.929586200000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.135988265368517,     0.000000000000000,     0.000682330605461 ] # a*  - [     0.000000000000000,     0.136069801358841,     0.000000000000000 ] # b*  - [    -0.000252177486342,     0.000000000000000,     0.096336930736071 ] # c*unit_cell:  lattice:  - [     7.353479090000000,     0.000000000000000,     0.019248920000000 ] # a  - [     0.000000000000000,     7.349169250000000,     0.000000000000000 ] # b  - [    -0.052082870000000,     0.000000000000000,    10.380098869999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.522271100000000,  0.242609140000000,  0.994852580000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.522271100000000,  0.757390860000000,  0.994852580000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.740598730000000,  0.000000000000000,  0.728697900000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.760664720000000,  0.500000000000000,  0.753866580000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.274387640000000,  0.000000000000000,  0.733348100000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.241120080000000,  0.500000000000000,  0.766511010000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.006657760000000,  0.751814500000000,  0.503368120000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.006657760000000,  0.248185500000000,  0.503368120000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.232344880000000,  0.000000000000000,  0.243513730000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.759039320000000,  0.000000000000000,  0.243494160000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.730122380000000,  0.500000000000000,  0.265510360000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.000269120000000,  0.251746790000000,  0.002724160000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.000269120000000,  0.748253210000000,  0.002724160000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.507988080000000,  0.725186640000000,  0.514010440000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.507988080000000,  0.274813360000000,  0.514010440000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.263633100000000,  0.500000000000000,  0.274878500000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.803066230000000,  0.218780010000000,  0.877610670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.803066230000000,  0.781219990000000,  0.877610670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.209006300000000,  0.216024900000000,  0.889443230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.209006300000000,  0.783975100000000,  0.889443230000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.510029880000000,  0.000000000000000,  0.864720200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.507335750000000,  0.500000000000000,  0.877474210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.010641420000000,  0.000000000000000,  0.632852350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.006061040000000,  0.500000000000000,  0.635680080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.290894910000000,  0.727609740000000,  0.625714210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.290894910000000,  0.272390260000000,  0.625714210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.726667420000000,  0.263853700000000,  0.624110740000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.726667420000000,  0.736146300000000,  0.624110740000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.501285830000000,  0.000000000000000,  0.571021470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.479345020000000,  0.500000000000000,  0.404549080000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.292086420000000,  0.244451560000000,  0.368950140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.292086420000000,  0.755548440000000,  0.368950140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.698955850000000,  0.231198740000000,  0.378359990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.698955850000000,  0.768801260000000,  0.378359990000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.998637380000000,  0.000000000000000,  0.367954710000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.016729790000000,  0.500000000000000,  0.362020590000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.490721380000000,  0.000000000000000,  0.132918290000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.467909330000000,  0.500000000000000,  0.151833440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.781822930000000,  0.277579730000000,  0.120783290000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.781822930000000,  0.722420270000000,  0.120783290000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.158312600000000,  0.316017360000000,  0.147260470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.158312600000000,  0.683982640000000,  0.147260470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.011744430000000,  0.000000000000000,  0.077390890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.001650510000000,  0.500000000000000,  0.929586200000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     7.353479090000000,     0.000000000000000,     0.019248920000000 ] # a  - [     0.000000000000000,    14.698338500000000,     0.000000000000000 ] # b  - [    -0.052082870000000,     0.000000000000000,    10.380098869999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.522271100000000,  0.121304570000000,  0.994852580000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.522271100000000,  0.621304570000000,  0.994852580000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.522271100000000,  0.378695430000000,  0.994852580000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.522271100000000,  0.878695430000000,  0.994852580000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 5    coordinates: [  0.740598730000000,  0.000000000000000,  0.728697900000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.740598730000000,  0.500000000000000,  0.728697900000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.760664720000000,  0.250000000000000,  0.753866580000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.760664720000000,  0.750000000000000,  0.753866580000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.274387640000000,  0.000000000000000,  0.733348100000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.274387640000000,  0.500000000000000,  0.733348100000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.241120080000000,  0.250000000000000,  0.766511010000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.241120080000000,  0.750000000000000,  0.766511010000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 13    coordinates: [  0.006657760000000,  0.375907250000000,  0.503368120000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.006657760000000,  0.875907250000000,  0.503368120000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.006657760000000,  0.124092750000000,  0.503368120000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.006657760000000,  0.624092750000000,  0.503368120000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 17    coordinates: [  0.232344880000000,  0.000000000000000,  0.243513730000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.232344880000000,  0.500000000000000,  0.243513730000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.759039320000000,  0.000000000000000,  0.243494160000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.759039320000000,  0.500000000000000,  0.243494160000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.730122380000000,  0.250000000000000,  0.265510360000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.730122380000000,  0.750000000000000,  0.265510360000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.000269120000000,  0.125873395000000,  0.002724160000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.000269120000000,  0.625873395000000,  0.002724160000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.000269120000000,  0.374126605000000,  0.002724160000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.000269120000000,  0.874126605000000,  0.002724160000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.507988080000000,  0.362593320000000,  0.514010440000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.507988080000000,  0.862593320000000,  0.514010440000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.507988080000000,  0.137406680000000,  0.514010440000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 30    coordinates: [  0.507988080000000,  0.637406680000000,  0.514010440000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 31    coordinates: [  0.263633100000000,  0.250000000000000,  0.274878500000000 ]    mass: 180.947880    reduced_to: 31  - symbol: Ta # 32    coordinates: [  0.263633100000000,  0.750000000000000,  0.274878500000000 ]    mass: 180.947880    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.803066230000000,  0.109390005000000,  0.877610670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.803066230000000,  0.609390005000000,  0.877610670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.803066230000000,  0.390609995000000,  0.877610670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.803066230000000,  0.890609995000000,  0.877610670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.209006300000000,  0.108012450000000,  0.889443230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.209006300000000,  0.608012450000000,  0.889443230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.209006300000000,  0.391987550000000,  0.889443230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.209006300000000,  0.891987550000000,  0.889443230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.510029880000000,  0.000000000000000,  0.864720200000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.510029880000000,  0.500000000000000,  0.864720200000000 ]    mass: 15.999400    reduced_to: 41  - 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