# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95e3b3c8-fe5a-4740-aedf-4cbfbf0d4660/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 Dy2TiO5 / Pnma (62) / materials id 770816](https://mdr.nims.go.jp/datasets/0dee5939-527c-48d3-92e3-2133f21f657e)

## 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:  - [    10.287981040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.662146120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.190470480000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.116053400000000,  0.250000000000000,  0.275683380000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.136022010000000,  0.250000000000000,  0.943978330000000 ]    mass: 162.500000  - symbol: Dy # 3    coordinates: [  0.363977990000000,  0.750000000000000,  0.443978330000000 ]    mass: 162.500000  - symbol: Dy # 4    coordinates: [  0.383946600000000,  0.750000000000000,  0.775683380000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.616053400000000,  0.250000000000000,  0.224316620000000 ]    mass: 162.500000  - symbol: Dy # 6    coordinates: [  0.636022010000000,  0.250000000000000,  0.556021670000000 ]    mass: 162.500000  - symbol: Dy # 7    coordinates: [  0.863977990000000,  0.750000000000000,  0.056021670000000 ]    mass: 162.500000  - symbol: Dy # 8    coordinates: [  0.883946600000000,  0.750000000000000,  0.724316620000000 ]    mass: 162.500000  - symbol: Ti # 9    coordinates: [  0.173244600000000,  0.250000000000000,  0.618829010000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.326755400000000,  0.750000000000000,  0.118829010000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.673244600000000,  0.250000000000000,  0.881170990000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.826755400000000,  0.750000000000000,  0.381170990000000 ]    mass: 47.867000  - symbol: O  # 13    coordinates: [  0.006566360000000,  0.750000000000000,  0.895262550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.004840520000000,  0.250000000000000,  0.654411560000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.224120370000000,  0.250000000000000,  0.456167440000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.237575670000000,  0.750000000000000,  0.616115200000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.244508070000000,  0.750000000000000,  0.270724220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.255491930000000,  0.250000000000000,  0.770724220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.262424330000000,  0.250000000000000,  0.116115200000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.275879630000000,  0.750000000000000,  0.956167440000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.495159480000000,  0.750000000000000,  0.154411560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.493433640000000,  0.250000000000000,  0.395262550000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.506566360000000,  0.750000000000000,  0.604737450000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.504840520000000,  0.250000000000000,  0.845588440000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.724120370000000,  0.250000000000000,  0.043832560000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.737575670000000,  0.750000000000000,  0.883884800000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.744508070000000,  0.750000000000000,  0.229275780000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.755491930000000,  0.250000000000000,  0.729275780000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.762424330000000,  0.250000000000000,  0.383884800000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.775879630000000,  0.750000000000000,  0.543832560000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.995159480000000,  0.750000000000000,  0.345588440000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.993433640000000,  0.250000000000000,  0.104737450000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.097200801217651,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273063926788372,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089361747728769 ] # c*unit_cell:  lattice:  - [    10.287981040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.662146120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.190470480000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.116053400000000,  0.250000000000000,  0.275683380000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.136022010000000,  0.250000000000000,  0.943978330000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.363977990000000,  0.750000000000000,  0.443978330000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.383946600000000,  0.750000000000000,  0.775683380000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.616053400000000,  0.250000000000000,  0.224316620000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.636022010000000,  0.250000000000000,  0.556021670000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Dy # 7    coordinates: [  0.863977990000000,  0.750000000000000,  0.056021670000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.883946600000000,  0.750000000000000,  0.724316620000000 ]    mass: 162.500000    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.173244600000000,  0.250000000000000,  0.618829010000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.326755400000000,  0.750000000000000,  0.118829010000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.673244600000000,  0.250000000000000,  0.881170990000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.826755400000000,  0.750000000000000,  0.381170990000000 ]    mass: 47.867000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.006566360000000,  0.750000000000000,  0.895262550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.004840520000000,  0.250000000000000,  0.654411560000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.224120370000000,  0.250000000000000,  0.456167440000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.237575670000000,  0.750000000000000,  0.616115200000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.244508070000000,  0.750000000000000,  0.270724220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.255491930000000,  0.250000000000000,  0.770724220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.262424330000000,  0.250000000000000,  0.116115200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.275879630000000,  0.750000000000000,  0.956167440000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.495159480000000,  0.750000000000000,  0.154411560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.493433640000000,  0.250000000000000,  0.395262550000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.506566360000000,  0.750000000000000,  0.604737450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.504840520000000,  0.250000000000000,  0.845588440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.724120370000000,  0.250000000000000,  0.043832560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.737575670000000,  0.750000000000000,  0.883884800000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.744508070000000,  0.750000000000000,  0.229275780000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.755491930000000,  0.250000000000000,  0.729275780000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.762424330000000,  0.250000000000000,  0.383884800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.775879630000000,  0.750000000000000,  0.543832560000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.995159480000000,  0.750000000000000,  0.345588440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.993433640000000,  0.250000000000000,  0.104737450000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.287981040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.986438360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.190470480000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.116053400000000,  0.083333333333333,  0.275683380000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.116053400000000,  0.416666666666667,  0.275683380000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.116053400000000,  0.750000000000000,  0.275683380000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 4    coordinates: [  0.136022010000000,  0.083333333333333,  0.943978330000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.136022010000000,  0.416666666666667,  0.943978330000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 6    coordinates: [  0.136022010000000,  0.750000000000000,  0.943978330000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 7    coordinates: [  0.363977990000000,  0.250000000000000,  0.443978330000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.363977990000000,  0.583333333333333,  0.443978330000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 9    coordinates: [  0.363977990000000,  0.916666666666667,  0.443978330000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 10    coordinates: [  0.383946600000000,  0.250000000000000,  0.775683380000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 11    coordinates: [  0.383946600000000,  0.583333333333333,  0.775683380000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 12    coordinates: [  0.383946600000000,  0.916666666666667,  0.775683380000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 13    coordinates: [  0.616053400000000,  0.083333333333333,  0.224316620000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 14    coordinates: [  0.616053400000000,  0.416666666666667,  0.224316620000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 15    coordinates: [  0.616053400000000,  0.750000000000000,  0.224316620000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 16    coordinates: [  0.636022010000000,  0.083333333333333,  0.556021670000000 ]    mass: 162.500000    reduced_to: 16  - symbol: Dy # 17    coordinates: [  0.636022010000000,  0.416666666666667,  0.556021670000000 ]    mass: 162.500000    reduced_to: 16  - symbol: Dy # 18    coordinates: [  0.636022010000000,  0.750000000000000,  0.556021670000000 ]    mass: 162.500000    reduced_to: 16  - symbol: Dy # 19    coordinates: [  0.863977990000000,  0.250000000000000,  0.056021670000000 ]    mass: 162.500000    reduced_to: 19  - symbol: Dy # 20    coordinates: [  0.863977990000000,  0.583333333333333,  0.056021670000000 ]    mass: 162.500000    reduced_to: 19  - symbol: Dy # 21    coordinates: [  0.863977990000000,  0.916666666666667,  0.056021670000000 ]    mass: 162.500000    reduced_to: 19  - symbol: Dy # 22    coordinates: [  0.883946600000000,  0.250000000000000,  0.724316620000000 ]    mass: 162.500000    reduced_to: 22  - symbol: Dy # 23    coordinates: [  0.883946600000000,  0.583333333333333,  0.724316620000000 ]    mass: 162.500000    reduced_to: 22  - symbol: Dy # 24    coordinates: [  0.883946600000000,  0.916666666666667,  0.724316620000000 ]    mass: 162.500000    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.173244600000000,  0.083333333333333,  0.618829010000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.173244600000000,  0.416666666666667,  0.618829010000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.173244600000000,  0.750000000000000,  0.618829010000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.326755400000000,  0.250000000000000,  0.118829010000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.326755400000000,  0.583333333333333,  0.118829010000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.326755400000000,  0.916666666666667,  0.118829010000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.673244600000000,  0.083333333333333,  0.881170990000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.673244600000000,  0.416666666666667,  0.881170990000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 33    coordinates: [  0.673244600000000,  0.750000000000000,  0.881170990000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 34    coordinates: [  0.826755400000000,  0.250000000000000,  0.381170990000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 35    coordinates: [  0.826755400000000,  0.583333333333333,  0.381170990000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 36    coordinates: [  0.826755400000000,  0.916666666666667,  0.381170990000000 ]    mass: 47.867000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.006566360000000,  0.250000000000000,  0.895262550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.006566360000000,  0.583333333333333,  0.895262550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.006566360000000,  0.916666666666667,  0.895262550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.004840520000000,  0.083333333333333,  0.654411560000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.004840520000000,  0.416666666666667,  0.654411560000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.004840520000000,  0.750000000000000,  0.654411560000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.224120370000000,  0.083333333333333,  0.456167440000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.224120370000000,  0.416666666666667,  0.456167440000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.224120370000000,  0.750000000000000,  0.456167440000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.237575670000000,  0.250000000000000,  0.616115200000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.237575670000000,  0.583333333333333,  0.616115200000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.237575670000000,  0.916666666666667,  0.616115200000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.244508070000000,  0.250000000000000,  0.270724220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.244508070000000,  0.583333333333333,  0.270724220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.244508070000000,  0.916666666666667,  0.270724220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.255491930000000,  0.083333333333333,  0.770724220000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.255491930000000,  0.416666666666667,  0.770724220000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.255491930000000,  0.750000000000000,  0.770724220000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.262424330000000,  0.083333333333333,  0.116115200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.262424330000000,  0.416666666666667,  0.116115200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.262424330000000,  0.750000000000000,  0.116115200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.275879630000000,  0.250000000000000,  0.956167440000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.275879630000000,  0.583333333333333,  0.956167440000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.275879630000000,  0.916666666666667,  0.956167440000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.495159480000000,  0.250000000000000,  0.154411560000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.495159480000000,  0.583333333333333,  0.154411560000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.495159480000000,  0.916666666666667,  0.154411560000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.493433640000000,  0.083333333333333,  0.395262550000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.493433640000000,  0.416666666666667,  0.395262550000000 ]    mass: 15.999400    reduced_to: 64  - 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