# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c395d582-c826-4525-b27c-464e29e11243/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 Er2TiO5 / Pnma (62) / materials id 774567](https://mdr.nims.go.jp/datasets/19eb27e8-0631-43cf-9920-c829acc4ca85)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.201091940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.624973639999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.126776950000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.118331350000000,  0.750000000000000,  0.275021320000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.135502980000000,  0.750000000000000,  0.943808660000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.364497020000000,  0.250000000000000,  0.443808660000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.381668650000000,  0.250000000000000,  0.775021320000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.618331350000000,  0.750000000000000,  0.224978680000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.635502980000000,  0.750000000000000,  0.556191340000000 ]    mass: 167.259000  - symbol: Er # 7    coordinates: [  0.864497020000000,  0.250000000000000,  0.056191340000000 ]    mass: 167.259000  - symbol: Er # 8    coordinates: [  0.881668650000000,  0.250000000000000,  0.724978680000000 ]    mass: 167.259000  - symbol: Ti # 9    coordinates: [  0.171203100000000,  0.750000000000000,  0.617685110000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.328796900000000,  0.250000000000000,  0.117685110000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.671203100000000,  0.750000000000000,  0.882314890000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.828796900000000,  0.250000000000000,  0.382314890000000 ]    mass: 47.867000  - symbol: O  # 13    coordinates: [  0.006029030000000,  0.250000000000000,  0.894931740000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.001363780000000,  0.750000000000000,  0.653753920000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.224595100000000,  0.750000000000000,  0.454527300000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.246937730000000,  0.250000000000000,  0.270772650000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.238110490000000,  0.250000000000000,  0.614978440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.261889510000000,  0.750000000000000,  0.114978440000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.253062270000000,  0.750000000000000,  0.770772650000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.275404900000000,  0.250000000000000,  0.954527300000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.498636220000000,  0.250000000000000,  0.153753920000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.493970970000000,  0.750000000000000,  0.394931740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.506029030000000,  0.250000000000000,  0.605068260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.501363780000000,  0.750000000000000,  0.846246080000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.724595100000000,  0.750000000000000,  0.045472700000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.746937730000000,  0.250000000000000,  0.229227350000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.738110490000000,  0.250000000000000,  0.885021560000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.761889510000000,  0.750000000000000,  0.385021560000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.753062270000000,  0.750000000000000,  0.729227350000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.775404900000000,  0.250000000000000,  0.545472700000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.998636220000000,  0.250000000000000,  0.346246080000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.993970970000000,  0.750000000000000,  0.105068260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.098028721423326,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.275864074972970,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089873285363198 ] # c*unit_cell:  lattice:  - [    10.201091940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.624973640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.126776950000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.118331350000000,  0.750000000000000,  0.275021320000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.135502980000000,  0.750000000000000,  0.943808660000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.364497020000000,  0.250000000000000,  0.443808660000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.381668650000000,  0.250000000000000,  0.775021320000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.618331350000000,  0.750000000000000,  0.224978680000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.635502980000000,  0.750000000000000,  0.556191340000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.864497020000000,  0.250000000000000,  0.056191340000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.881668650000000,  0.250000000000000,  0.724978680000000 ]    mass: 167.259000    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.171203100000000,  0.750000000000000,  0.617685110000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.328796900000000,  0.250000000000000,  0.117685110000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.671203100000000,  0.750000000000000,  0.882314890000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.828796900000000,  0.250000000000000,  0.382314890000000 ]    mass: 47.867000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.006029030000000,  0.250000000000000,  0.894931740000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.001363780000000,  0.750000000000000,  0.653753920000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.224595100000000,  0.750000000000000,  0.454527300000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.246937730000000,  0.250000000000000,  0.270772650000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.238110490000000,  0.250000000000000,  0.614978440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.261889510000000,  0.750000000000000,  0.114978440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.253062270000000,  0.750000000000000,  0.770772650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.275404900000000,  0.250000000000000,  0.954527300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.498636220000000,  0.250000000000000,  0.153753920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.493970970000000,  0.750000000000000,  0.394931740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.506029030000000,  0.250000000000000,  0.605068260000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.501363780000000,  0.750000000000000,  0.846246080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.724595100000000,  0.750000000000000,  0.045472700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.746937730000000,  0.250000000000000,  0.229227350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.738110490000000,  0.250000000000000,  0.885021560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.761889510000000,  0.750000000000000,  0.385021560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.753062270000000,  0.750000000000000,  0.729227350000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.775404900000000,  0.250000000000000,  0.545472700000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.998636220000000,  0.250000000000000,  0.346246080000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.993970970000000,  0.750000000000000,  0.105068260000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.201091940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.874920919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.126776950000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.118331350000000,  0.250000000000000,  0.275021320000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.118331350000000,  0.583333333333333,  0.275021320000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.118331350000000,  0.916666666666667,  0.275021320000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 4    coordinates: [  0.135502980000000,  0.250000000000000,  0.943808660000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.135502980000000,  0.583333333333333,  0.943808660000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 6    coordinates: [  0.135502980000000,  0.916666666666667,  0.943808660000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 7    coordinates: [  0.364497020000000,  0.083333333333333,  0.443808660000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.364497020000000,  0.416666666666667,  0.443808660000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 9    coordinates: [  0.364497020000000,  0.750000000000000,  0.443808660000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 10    coordinates: [  0.381668650000000,  0.083333333333333,  0.775021320000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.381668650000000,  0.416666666666667,  0.775021320000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 12    coordinates: [  0.381668650000000,  0.750000000000000,  0.775021320000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 13    coordinates: [  0.618331350000000,  0.250000000000000,  0.224978680000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 14    coordinates: [  0.618331350000000,  0.583333333333333,  0.224978680000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 15    coordinates: [  0.618331350000000,  0.916666666666667,  0.224978680000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 16    coordinates: [  0.635502980000000,  0.250000000000000,  0.556191340000000 ]    mass: 167.259000    reduced_to: 16  - symbol: Er # 17    coordinates: [  0.635502980000000,  0.583333333333333,  0.556191340000000 ]    mass: 167.259000    reduced_to: 16  - symbol: Er # 18    coordinates: [  0.635502980000000,  0.916666666666667,  0.556191340000000 ]    mass: 167.259000    reduced_to: 16  - symbol: Er # 19    coordinates: [  0.864497020000000,  0.083333333333333,  0.056191340000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 20    coordinates: [  0.864497020000000,  0.416666666666667,  0.056191340000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 21    coordinates: [  0.864497020000000,  0.750000000000000,  0.056191340000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 22    coordinates: [  0.881668650000000,  0.083333333333333,  0.724978680000000 ]    mass: 167.259000    reduced_to: 22  - symbol: Er # 23    coordinates: [  0.881668650000000,  0.416666666666667,  0.724978680000000 ]    mass: 167.259000    reduced_to: 22  - symbol: Er # 24    coordinates: [  0.881668650000000,  0.750000000000000,  0.724978680000000 ]    mass: 167.259000    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.171203100000000,  0.250000000000000,  0.617685110000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.171203100000000,  0.583333333333333,  0.617685110000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.171203100000000,  0.916666666666667,  0.617685110000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.328796900000000,  0.083333333333333,  0.117685110000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.328796900000000,  0.416666666666667,  0.117685110000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.328796900000000,  0.750000000000000,  0.117685110000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.671203100000000,  0.250000000000000,  0.882314890000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.671203100000000,  0.583333333333333,  0.882314890000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 33    coordinates: [  0.671203100000000,  0.916666666666667,  0.882314890000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 34    coordinates: [  0.828796900000000,  0.083333333333333,  0.382314890000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 35    coordinates: [  0.828796900000000,  0.416666666666667,  0.382314890000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 36    coordinates: [  0.828796900000000,  0.750000000000000,  0.382314890000000 ]    mass: 47.867000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.006029030000000,  0.083333333333333,  0.894931740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.006029030000000,  0.416666666666667,  0.894931740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.006029030000000,  0.750000000000000,  0.894931740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.001363780000000,  0.250000000000000,  0.653753920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.001363780000000,  0.583333333333333,  0.653753920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.001363780000000,  0.916666666666667,  0.653753920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.224595100000000,  0.250000000000000,  0.454527300000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.224595100000000,  0.583333333333333,  0.454527300000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.224595100000000,  0.916666666666667,  0.454527300000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.246937730000000,  0.083333333333333,  0.270772650000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.246937730000000,  0.416666666666667,  0.270772650000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.246937730000000,  0.750000000000000,  0.270772650000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.238110490000000,  0.083333333333333,  0.614978440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.238110490000000,  0.416666666666667,  0.614978440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.238110490000000,  0.750000000000000,  0.614978440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.261889510000000,  0.250000000000000,  0.114978440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.261889510000000,  0.583333333333333,  0.114978440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.261889510000000,  0.916666666666667,  0.114978440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.253062270000000,  0.250000000000000,  0.770772650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.253062270000000,  0.583333333333333,  0.770772650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.253062270000000,  0.916666666666667,  0.770772650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.275404900000000,  0.083333333333333,  0.954527300000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.275404900000000,  0.416666666666667,  0.954527300000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.275404900000000,  0.750000000000000,  0.954527300000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.498636220000000,  0.083333333333333,  0.153753920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.498636220000000,  0.416666666666667,  0.153753920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.498636220000000,  0.750000000000000,  0.153753920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.493970970000000,  0.250000000000000,  0.394931740000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.493970970000000,  0.583333333333333,  0.394931740000000 ]    mass: 15.999400    reduced_to: 64  - 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