# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c25816a-4afe-484b-906c-6efed4a1bca1/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 Ho2TiO5 / Pnma (62) / materials id 768605](https://mdr.nims.go.jp/datasets/2159f9ee-717c-484d-ac8d-5c5f7fd55faf)

## 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:  - [    10.242600580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.643017110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.157380470000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.617245080000000,  0.250000000000000,  0.775329930000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.635755930000000,  0.250000000000000,  0.443889450000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.864244070000000,  0.750000000000000,  0.943889450000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.882754920000000,  0.750000000000000,  0.275329930000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.117245080000000,  0.250000000000000,  0.724670070000000 ]    mass: 164.930320  - symbol: Ho # 6    coordinates: [  0.135755930000000,  0.250000000000000,  0.056110550000000 ]    mass: 164.930320  - symbol: Ho # 7    coordinates: [  0.364244070000000,  0.750000000000000,  0.556110550000000 ]    mass: 164.930320  - symbol: Ho # 8    coordinates: [  0.382754920000000,  0.750000000000000,  0.224670070000000 ]    mass: 164.930320  - symbol: Ti # 9    coordinates: [  0.672188650000000,  0.250000000000000,  0.118226980000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.827811350000000,  0.750000000000000,  0.618226980000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.172188650000000,  0.250000000000000,  0.381773020000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.327811350000000,  0.750000000000000,  0.881773020000000 ]    mass: 47.867000  - symbol: O  # 13    coordinates: [  0.506272420000000,  0.750000000000000,  0.395100090000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.503042850000000,  0.250000000000000,  0.154048480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.724379030000000,  0.250000000000000,  0.955306370000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.737827860000000,  0.750000000000000,  0.115515790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.745743230000000,  0.750000000000000,  0.770742160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.754256770000000,  0.250000000000000,  0.270742160000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.762172140000000,  0.250000000000000,  0.615515790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.775620970000000,  0.750000000000000,  0.455306370000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.996957150000000,  0.750000000000000,  0.654048480000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.993727580000000,  0.250000000000000,  0.895100090000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.006272420000000,  0.750000000000000,  0.104899910000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.003042850000000,  0.250000000000000,  0.345951520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.224379030000000,  0.250000000000000,  0.544693630000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.237827860000000,  0.750000000000000,  0.384484210000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.245743230000000,  0.750000000000000,  0.729257840000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.254256770000000,  0.250000000000000,  0.229257840000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.262172140000000,  0.250000000000000,  0.884484210000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.275620970000000,  0.750000000000000,  0.044693630000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.496957150000000,  0.750000000000000,  0.845951520000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.493727580000000,  0.250000000000000,  0.604899910000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.097631455233413,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.274497750025665,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089626772403146 ] # c*unit_cell:  lattice:  - [    10.242600580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.643017110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.157380470000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.617245080000000,  0.250000000000000,  0.775329930000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.635755930000000,  0.250000000000000,  0.443889450000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.864244070000000,  0.750000000000000,  0.943889450000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.882754920000000,  0.750000000000000,  0.275329930000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.117245080000000,  0.250000000000000,  0.724670070000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.135755930000000,  0.250000000000000,  0.056110550000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 7    coordinates: [  0.364244070000000,  0.750000000000000,  0.556110550000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.382754920000000,  0.750000000000000,  0.224670070000000 ]    mass: 164.930320    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.672188650000000,  0.250000000000000,  0.118226980000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.827811350000000,  0.750000000000000,  0.618226980000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.172188650000000,  0.250000000000000,  0.381773020000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.327811350000000,  0.750000000000000,  0.881773020000000 ]    mass: 47.867000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.506272420000000,  0.750000000000000,  0.395100090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.503042850000000,  0.250000000000000,  0.154048480000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.724379030000000,  0.250000000000000,  0.955306370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.737827860000000,  0.750000000000000,  0.115515790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.745743230000000,  0.750000000000000,  0.770742160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.754256770000000,  0.250000000000000,  0.270742160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.762172140000000,  0.250000000000000,  0.615515790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.775620970000000,  0.750000000000000,  0.455306370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.996957150000000,  0.750000000000000,  0.654048480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.993727580000000,  0.250000000000000,  0.895100090000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.006272420000000,  0.750000000000000,  0.104899910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.003042850000000,  0.250000000000000,  0.345951520000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.224379030000000,  0.250000000000000,  0.544693630000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.237827860000000,  0.750000000000000,  0.384484210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.245743230000000,  0.750000000000000,  0.729257840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.254256770000000,  0.250000000000000,  0.229257840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.262172140000000,  0.250000000000000,  0.884484210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.275620970000000,  0.750000000000000,  0.044693630000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.496957150000000,  0.750000000000000,  0.845951520000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.493727580000000,  0.250000000000000,  0.604899910000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.242600580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.929051330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.157380470000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.617245080000000,  0.083333333333333,  0.775329930000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.617245080000000,  0.416666666666667,  0.775329930000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.617245080000000,  0.750000000000000,  0.775329930000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 4    coordinates: [  0.635755930000000,  0.083333333333333,  0.443889450000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.635755930000000,  0.416666666666667,  0.443889450000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 6    coordinates: [  0.635755930000000,  0.750000000000000,  0.443889450000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 7    coordinates: [  0.864244070000000,  0.250000000000000,  0.943889450000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.864244070000000,  0.583333333333333,  0.943889450000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 9    coordinates: [  0.864244070000000,  0.916666666666667,  0.943889450000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 10    coordinates: [  0.882754920000000,  0.250000000000000,  0.275329930000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.882754920000000,  0.583333333333333,  0.275329930000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 12    coordinates: [  0.882754920000000,  0.916666666666667,  0.275329930000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 13    coordinates: [  0.117245080000000,  0.083333333333333,  0.724670070000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.117245080000000,  0.416666666666667,  0.724670070000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 15    coordinates: [  0.117245080000000,  0.750000000000000,  0.724670070000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 16    coordinates: [  0.135755930000000,  0.083333333333333,  0.056110550000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 17    coordinates: [  0.135755930000000,  0.416666666666667,  0.056110550000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 18    coordinates: [  0.135755930000000,  0.750000000000000,  0.056110550000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 19    coordinates: [  0.364244070000000,  0.250000000000000,  0.556110550000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 20    coordinates: [  0.364244070000000,  0.583333333333333,  0.556110550000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 21    coordinates: [  0.364244070000000,  0.916666666666667,  0.556110550000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 22    coordinates: [  0.382754920000000,  0.250000000000000,  0.224670070000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 23    coordinates: [  0.382754920000000,  0.583333333333333,  0.224670070000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 24    coordinates: [  0.382754920000000,  0.916666666666667,  0.224670070000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.672188650000000,  0.083333333333333,  0.118226980000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.672188650000000,  0.416666666666667,  0.118226980000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.672188650000000,  0.750000000000000,  0.118226980000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.827811350000000,  0.250000000000000,  0.618226980000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.827811350000000,  0.583333333333333,  0.618226980000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.827811350000000,  0.916666666666667,  0.618226980000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.172188650000000,  0.083333333333333,  0.381773020000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.172188650000000,  0.416666666666667,  0.381773020000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 33    coordinates: [  0.172188650000000,  0.750000000000000,  0.381773020000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 34    coordinates: [  0.327811350000000,  0.250000000000000,  0.881773020000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 35    coordinates: [  0.327811350000000,  0.583333333333333,  0.881773020000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 36    coordinates: [  0.327811350000000,  0.916666666666667,  0.881773020000000 ]    mass: 47.867000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.506272420000000,  0.250000000000000,  0.395100090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.506272420000000,  0.583333333333333,  0.395100090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.506272420000000,  0.916666666666667,  0.395100090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.503042850000000,  0.083333333333333,  0.154048480000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.503042850000000,  0.416666666666667,  0.154048480000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.503042850000000,  0.750000000000000,  0.154048480000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.724379030000000,  0.083333333333333,  0.955306370000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.724379030000000,  0.416666666666667,  0.955306370000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.724379030000000,  0.750000000000000,  0.955306370000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.737827860000000,  0.250000000000000,  0.115515790000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.737827860000000,  0.583333333333333,  0.115515790000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.737827860000000,  0.916666666666667,  0.115515790000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.745743230000000,  0.250000000000000,  0.770742160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.745743230000000,  0.583333333333333,  0.770742160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.745743230000000,  0.916666666666667,  0.770742160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.754256770000000,  0.083333333333333,  0.270742160000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.754256770000000,  0.416666666666667,  0.270742160000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.754256770000000,  0.750000000000000,  0.270742160000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.762172140000000,  0.083333333333333,  0.615515790000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.762172140000000,  0.416666666666667,  0.615515790000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.762172140000000,  0.750000000000000,  0.615515790000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.775620970000000,  0.250000000000000,  0.455306370000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.775620970000000,  0.583333333333333,  0.455306370000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.775620970000000,  0.916666666666667,  0.455306370000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.996957150000000,  0.250000000000000,  0.654048480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.996957150000000,  0.583333333333333,  0.654048480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.996957150000000,  0.916666666666667,  0.654048480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.993727580000000,  0.083333333333333,  0.895100090000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.993727580000000,  0.416666666666667,  0.895100090000000 ]    mass: 15.999400    reduced_to: 64  - 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