# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a447d090-ad7a-4f98-ac7b-b301c98732c5/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 Dy3TaO7 / C222_1 (20) / materials id 755652](https://mdr.nims.go.jp/datasets/50fcf431-82b9-4ea8-ab6b-38cd3a489b58)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.737841460000000,    -5.214782310000000,     0.000000000000000 ] # a  - [     3.737841460000000,     5.214782310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.386817710000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.999600270000000,  0.536695650000000,  0.240235290000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.463304350000000,  0.000399730000000,  0.259764710000000 ]    mass: 162.500000  - symbol: Dy # 3    coordinates: [  0.465388470000000,  0.465388470000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 4    coordinates: [  0.534611530000000,  0.534611530000000,  0.500000000000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.000399730000000,  0.463304350000000,  0.740235290000000 ]    mass: 162.500000  - symbol: Dy # 6    coordinates: [  0.536695650000000,  0.999600270000000,  0.759764710000000 ]    mass: 162.500000  - symbol: Ta # 7    coordinates: [  0.001230090000000,  0.001230090000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.998769910000000,  0.998769910000000,  0.000000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.929656060000000,  0.070343940000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.638694050000000,  0.361305950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.308804250000000,  0.050665590000000,  0.545605280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.949334410000000,  0.691195750000000,  0.954394720000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.629141790000000,  0.370858210000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.916019440000000,  0.669995700000000,  0.523593580000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.330004300000000,  0.083980560000000,  0.976406420000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.083980560000000,  0.330004300000000,  0.023593580000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.669995700000000,  0.916019440000000,  0.476406420000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.370858210000000,  0.629141790000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.691195750000000,  0.949334410000000,  0.045605280000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.050665590000000,  0.308804250000000,  0.454394720000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.361305950000000,  0.638694050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.070343940000000,  0.929656060000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.133767043185400,    -0.095881279462268,     0.000000000000000 ] # a*  - [     0.133767043185400,     0.095881279462268,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.135376293183225 ] # c*unit_cell:  lattice:  - [     7.475682920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.429564620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.386817710000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.268147960000000,  0.268547690000000,  0.240235290000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.731852040000000,  0.268547690000000,  0.259764710000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.465388470000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.534611530000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.731852040000000,  0.731452310000000,  0.740235290000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.268147960000000,  0.731452310000000,  0.759764710000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Dy # 7    coordinates: [  0.768147960000000,  0.768547690000000,  0.240235290000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 8    coordinates: [  0.231852040000000,  0.768547690000000,  0.259764710000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 9    coordinates: [  0.965388470000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 10    coordinates: [  0.034611530000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 11    coordinates: [  0.231852040000000,  0.231452310000000,  0.740235290000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 12    coordinates: [  0.768147960000000,  0.231452310000000,  0.759764710000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.001230090000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.998769910000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.501230090000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.498769910000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.570343940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.861305950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.179734920000000,  0.870930670000000,  0.545605280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.820265080000000,  0.870930670000000,  0.954394720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.870858210000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.793007570000000,  0.876988130000000,  0.523593580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.206992430000000,  0.876988130000000,  0.976406420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.206992430000000,  0.123011870000000,  0.023593580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.793007570000000,  0.123011870000000,  0.476406420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.129141790000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.820265080000000,  0.129069330000000,  0.045605280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.179734920000000,  0.129069330000000,  0.454394720000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.138694050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.429656060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.070343940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.361305950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.679734920000000,  0.370930670000000,  0.545605280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.320265080000000,  0.370930670000000,  0.954394720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.370858210000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.293007570000000,  0.376988130000000,  0.523593580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.706992430000000,  0.376988130000000,  0.976406420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.706992430000000,  0.623011870000000,  0.023593580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.293007570000000,  0.623011870000000,  0.476406420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.629141790000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.320265080000000,  0.629069330000000,  0.045605280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.679734920000000,  0.629069330000000,  0.454394720000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.638694050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.929656060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.475682920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.429564620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.773635420000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.268147960000000,  0.268547690000000,  0.120117645000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.268147960000000,  0.268547690000000,  0.620117645000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.731852040000000,  0.268547690000000,  0.129882355000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.731852040000000,  0.268547690000000,  0.629882355000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 5    coordinates: [  0.465388470000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.465388470000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 7    coordinates: [  0.534611530000000,  0.000000000000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.534611530000000,  0.000000000000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 9    coordinates: [  0.731852040000000,  0.731452310000000,  0.370117645000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 10    coordinates: [  0.731852040000000,  0.731452310000000,  0.870117645000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 11    coordinates: [  0.268147960000000,  0.731452310000000,  0.379882355000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 12    coordinates: [  0.268147960000000,  0.731452310000000,  0.879882355000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 13    coordinates: [  0.768147960000000,  0.768547690000000,  0.120117645000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 14    coordinates: [  0.768147960000000,  0.768547690000000,  0.620117645000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 15    coordinates: [  0.231852040000000,  0.768547690000000,  0.129882355000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 16    coordinates: [  0.231852040000000,  0.768547690000000,  0.629882355000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 17    coordinates: [  0.965388470000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 18    coordinates: [  0.965388470000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 19    coordinates: [  0.034611530000000,  0.500000000000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 20    coordinates: [  0.034611530000000,  0.500000000000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 21    coordinates: [  0.231852040000000,  0.231452310000000,  0.370117645000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 22    coordinates: [  0.231852040000000,  0.231452310000000,  0.870117645000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 23    coordinates: [  0.768147960000000,  0.231452310000000,  0.379882355000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 24    coordinates: [  0.768147960000000,  0.231452310000000,  0.879882355000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.001230090000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.001230090000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.998769910000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.998769910000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.501230090000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.501230090000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.498769910000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.498769910000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.570343940000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.570343940000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.861305950000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.861305950000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.179734920000000,  0.870930670000000,  0.272802640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.179734920000000,  0.870930670000000,  0.772802640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.820265080000000,  0.870930670000000,  0.477197360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.820265080000000,  0.870930670000000,  0.977197360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.870858210000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.870858210000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.793007570000000,  0.876988130000000,  0.261796790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.793007570000000,  0.876988130000000,  0.761796790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.206992430000000,  0.876988130000000,  0.488203210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.206992430000000,  0.876988130000000,  0.988203210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.206992430000000,  0.123011870000000,  0.011796790000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.206992430000000,  0.123011870000000,  0.511796790000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.793007570000000,  0.123011870000000,  0.238203210000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.793007570000000,  0.123011870000000,  0.738203210000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.129141790000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.129141790000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.820265080000000,  0.129069330000000,  0.022802640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.820265080000000,  0.129069330000000,  0.522802640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.179734920000000,  0.129069330000000,  0.227197360000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.179734920000000,  0.129069330000000,  0.727197360000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.138694050000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.138694050000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.429656060000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.429656060000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 59  - 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