# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fb41aa7-3915-4bc6-8cf2-6694980ce956/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 771825](https://mdr.nims.go.jp/datasets/2385e357-1ed9-4224-8dd3-af56bd46a26d)

## 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:  - [     7.227282310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.597378510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.171211800000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.911861720000000,  0.750000000000000,  0.090146380000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.862828490000000,  0.750000000000000,  0.732043860000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.637171510000000,  0.250000000000000,  0.232043860000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.588138280000000,  0.250000000000000,  0.590146380000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.411861720000000,  0.750000000000000,  0.409853620000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.362828490000000,  0.750000000000000,  0.767956140000000 ]    mass: 167.259000  - symbol: Er # 7    coordinates: [  0.137171510000000,  0.250000000000000,  0.267956140000000 ]    mass: 167.259000  - symbol: Er # 8    coordinates: [  0.088138280000000,  0.250000000000000,  0.909853620000000 ]    mass: 167.259000  - symbol: Ti # 9    coordinates: [  0.873204650000000,  0.750000000000000,  0.426706990000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.626795350000000,  0.250000000000000,  0.926706990000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.373204650000000,  0.750000000000000,  0.073293010000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.126795350000000,  0.250000000000000,  0.573293010000000 ]    mass: 47.867000  - symbol: O  # 13    coordinates: [  0.910362220000000,  0.250000000000000,  0.178359950000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.921511670000000,  0.250000000000000,  0.452811730000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.893019010000000,  0.250000000000000,  0.648389090000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.847361080000000,  0.250000000000000,  0.002318210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.714093000000000,  0.750000000000000,  0.329739600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.785907000000000,  0.250000000000000,  0.829739600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.652638920000000,  0.750000000000000,  0.502318210000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.606980990000000,  0.750000000000000,  0.148389090000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.578488330000000,  0.750000000000000,  0.952811730000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.589637780000000,  0.750000000000000,  0.678359950000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.410362220000000,  0.250000000000000,  0.321640050000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.421511670000000,  0.250000000000000,  0.047188270000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.393019010000000,  0.250000000000000,  0.851610910000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.347361080000000,  0.250000000000000,  0.497681790000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.214093000000000,  0.750000000000000,  0.170260400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.285907000000000,  0.250000000000000,  0.670260400000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.152638920000000,  0.750000000000000,  0.997681790000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.106980990000000,  0.750000000000000,  0.351610910000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.078488330000000,  0.750000000000000,  0.547188270000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.089637780000000,  0.750000000000000,  0.821640050000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.138364596414942,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.277980200643385,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.065914312790755 ] # c*unit_cell:  lattice:  - [     7.227282310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.597378510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.171211800000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.911861720000000,  0.750000000000000,  0.090146380000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.862828490000000,  0.750000000000000,  0.732043860000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.637171510000000,  0.250000000000000,  0.232043860000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.588138280000000,  0.250000000000000,  0.590146380000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.411861720000000,  0.750000000000000,  0.409853620000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.362828490000000,  0.750000000000000,  0.767956140000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.137171510000000,  0.250000000000000,  0.267956140000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.088138280000000,  0.250000000000000,  0.909853620000000 ]    mass: 167.259000    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.873204650000000,  0.750000000000000,  0.426706990000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.626795350000000,  0.250000000000000,  0.926706990000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.373204650000000,  0.750000000000000,  0.073293010000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.126795350000000,  0.250000000000000,  0.573293010000000 ]    mass: 47.867000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.910362220000000,  0.250000000000000,  0.178359950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.921511670000000,  0.250000000000000,  0.452811730000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.893019010000000,  0.250000000000000,  0.648389090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.847361080000000,  0.250000000000000,  0.002318210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.714093000000000,  0.750000000000000,  0.329739600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.785907000000000,  0.250000000000000,  0.829739600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.652638920000000,  0.750000000000000,  0.502318210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.606980990000000,  0.750000000000000,  0.148389090000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.578488330000000,  0.750000000000000,  0.952811730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.589637780000000,  0.750000000000000,  0.678359950000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.410362220000000,  0.250000000000000,  0.321640050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.421511670000000,  0.250000000000000,  0.047188270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.393019010000000,  0.250000000000000,  0.851610910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.347361080000000,  0.250000000000000,  0.497681790000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.214093000000000,  0.750000000000000,  0.170260400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.285907000000000,  0.250000000000000,  0.670260400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.152638920000000,  0.750000000000000,  0.997681790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.106980990000000,  0.750000000000000,  0.351610910000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.078488330000000,  0.750000000000000,  0.547188270000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.089637780000000,  0.750000000000000,  0.821640050000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     7.227282310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.792135529999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.171211800000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.911861720000000,  0.250000000000000,  0.090146380000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.911861720000000,  0.583333333333333,  0.090146380000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.911861720000000,  0.916666666666667,  0.090146380000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 4    coordinates: [  0.862828490000000,  0.250000000000000,  0.732043860000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.862828490000000,  0.583333333333333,  0.732043860000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 6    coordinates: [  0.862828490000000,  0.916666666666667,  0.732043860000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 7    coordinates: [  0.637171510000000,  0.083333333333333,  0.232043860000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.637171510000000,  0.416666666666667,  0.232043860000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 9    coordinates: [  0.637171510000000,  0.750000000000000,  0.232043860000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 10    coordinates: [  0.588138280000000,  0.083333333333333,  0.590146380000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.588138280000000,  0.416666666666667,  0.590146380000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 12    coordinates: [  0.588138280000000,  0.750000000000000,  0.590146380000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 13    coordinates: [  0.411861720000000,  0.250000000000000,  0.409853620000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 14    coordinates: [  0.411861720000000,  0.583333333333333,  0.409853620000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 15    coordinates: [  0.411861720000000,  0.916666666666667,  0.409853620000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 16    coordinates: [  0.362828490000000,  0.250000000000000,  0.767956140000000 ]    mass: 167.259000    reduced_to: 16  - symbol: Er # 17    coordinates: [  0.362828490000000,  0.583333333333333,  0.767956140000000 ]    mass: 167.259000    reduced_to: 16  - symbol: Er # 18    coordinates: [  0.362828490000000,  0.916666666666667,  0.767956140000000 ]    mass: 167.259000    reduced_to: 16  - symbol: Er # 19    coordinates: [  0.137171510000000,  0.083333333333333,  0.267956140000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 20    coordinates: [  0.137171510000000,  0.416666666666667,  0.267956140000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 21    coordinates: [  0.137171510000000,  0.750000000000000,  0.267956140000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 22    coordinates: [  0.088138280000000,  0.083333333333333,  0.909853620000000 ]    mass: 167.259000    reduced_to: 22  - symbol: Er # 23    coordinates: [  0.088138280000000,  0.416666666666667,  0.909853620000000 ]    mass: 167.259000    reduced_to: 22  - symbol: Er # 24    coordinates: [  0.088138280000000,  0.750000000000000,  0.909853620000000 ]    mass: 167.259000    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.873204650000000,  0.250000000000000,  0.426706990000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.873204650000000,  0.583333333333333,  0.426706990000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.873204650000000,  0.916666666666667,  0.426706990000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.626795350000000,  0.083333333333333,  0.926706990000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.626795350000000,  0.416666666666667,  0.926706990000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.626795350000000,  0.750000000000000,  0.926706990000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.373204650000000,  0.250000000000000,  0.073293010000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.373204650000000,  0.583333333333333,  0.073293010000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 33    coordinates: [  0.373204650000000,  0.916666666666667,  0.073293010000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 34    coordinates: [  0.126795350000000,  0.083333333333333,  0.573293010000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 35    coordinates: [  0.126795350000000,  0.416666666666667,  0.573293010000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 36    coordinates: [  0.126795350000000,  0.750000000000000,  0.573293010000000 ]    mass: 47.867000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.910362220000000,  0.083333333333333,  0.178359950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.910362220000000,  0.416666666666667,  0.178359950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.910362220000000,  0.750000000000000,  0.178359950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.921511670000000,  0.083333333333333,  0.452811730000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.921511670000000,  0.416666666666667,  0.452811730000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.921511670000000,  0.750000000000000,  0.452811730000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.893019010000000,  0.083333333333333,  0.648389090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.893019010000000,  0.416666666666667,  0.648389090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.893019010000000,  0.750000000000000,  0.648389090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.847361080000000,  0.083333333333333,  0.002318210000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.847361080000000,  0.416666666666667,  0.002318210000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.847361080000000,  0.750000000000000,  0.002318210000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.714093000000000,  0.250000000000000,  0.329739600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.714093000000000,  0.583333333333333,  0.329739600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.714093000000000,  0.916666666666667,  0.329739600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.785907000000000,  0.083333333333333,  0.829739600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.785907000000000,  0.416666666666667,  0.829739600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.785907000000000,  0.750000000000000,  0.829739600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.652638920000000,  0.250000000000000,  0.502318210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.652638920000000,  0.583333333333333,  0.502318210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.652638920000000,  0.916666666666667,  0.502318210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.606980990000000,  0.250000000000000,  0.148389090000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.606980990000000,  0.583333333333333,  0.148389090000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.606980990000000,  0.916666666666667,  0.148389090000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.578488330000000,  0.250000000000000,  0.952811730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.578488330000000,  0.583333333333333,  0.952811730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.578488330000000,  0.916666666666667,  0.952811730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.589637780000000,  0.250000000000000,  0.678359950000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.589637780000000,  0.583333333333333,  0.678359950000000 ]    mass: 15.999400    reduced_to: 64  - 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