# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8a73b49-5b01-49ec-9064-0af9f0799ada/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 850864](https://mdr.nims.go.jp/datasets/b2f22e0a-60fd-4ba9-92e9-785bbb415b37)

## 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:  - [     7.246009050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.612545420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.233772210000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.911238840000000,  0.750000000000000,  0.089961340000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.865134600000000,  0.750000000000000,  0.731363340000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.634865400000000,  0.250000000000000,  0.231363340000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.588761160000000,  0.250000000000000,  0.589961340000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.411238840000000,  0.750000000000000,  0.410038660000000 ]    mass: 164.930320  - symbol: Ho # 6    coordinates: [  0.365134600000000,  0.750000000000000,  0.768636660000000 ]    mass: 164.930320  - symbol: Ho # 7    coordinates: [  0.134865400000000,  0.250000000000000,  0.268636660000000 ]    mass: 164.930320  - symbol: Ho # 8    coordinates: [  0.088761160000000,  0.250000000000000,  0.910038660000000 ]    mass: 164.930320  - symbol: Ti # 9    coordinates: [  0.872558640000000,  0.750000000000000,  0.426719780000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.627441360000000,  0.250000000000000,  0.926719780000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.372558640000000,  0.750000000000000,  0.073280220000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.127441360000000,  0.250000000000000,  0.573280220000000 ]    mass: 47.867000  - symbol: O  # 13    coordinates: [  0.909228070000000,  0.250000000000000,  0.178079740000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.920821110000000,  0.250000000000000,  0.452329880000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.893862380000000,  0.250000000000000,  0.647934710000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.846740930000000,  0.250000000000000,  0.002085790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.714351550000000,  0.750000000000000,  0.329997480000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.785648450000000,  0.250000000000000,  0.829997480000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.653259070000000,  0.750000000000000,  0.502085790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.606137620000000,  0.750000000000000,  0.147934710000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.579178890000000,  0.750000000000000,  0.952329880000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.590771930000000,  0.750000000000000,  0.678079740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.409228070000000,  0.250000000000000,  0.321920260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.420821110000000,  0.250000000000000,  0.047670120000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.393862380000000,  0.250000000000000,  0.852065290000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.346740930000000,  0.250000000000000,  0.497914210000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.214351550000000,  0.750000000000000,  0.170002520000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.285648450000000,  0.250000000000000,  0.670002520000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.153259070000000,  0.750000000000000,  0.997914210000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.106137620000000,  0.750000000000000,  0.352065290000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.079178890000000,  0.750000000000000,  0.547670120000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.090771930000000,  0.750000000000000,  0.821920260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.138007004007261,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.276813128622200,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.065643623011743 ] # c*unit_cell:  lattice:  - [     7.246009050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.612545420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.233772210000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.911238840000000,  0.750000000000000,  0.089961340000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.865134600000000,  0.750000000000000,  0.731363340000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.634865400000000,  0.250000000000000,  0.231363340000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.588761160000000,  0.250000000000000,  0.589961340000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.411238840000000,  0.750000000000000,  0.410038660000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.365134600000000,  0.750000000000000,  0.768636660000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 7    coordinates: [  0.134865400000000,  0.250000000000000,  0.268636660000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.088761160000000,  0.250000000000000,  0.910038660000000 ]    mass: 164.930320    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.872558640000000,  0.750000000000000,  0.426719780000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.627441360000000,  0.250000000000000,  0.926719780000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.372558640000000,  0.750000000000000,  0.073280220000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.127441360000000,  0.250000000000000,  0.573280220000000 ]    mass: 47.867000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.909228070000000,  0.250000000000000,  0.178079740000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.920821110000000,  0.250000000000000,  0.452329880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.893862380000000,  0.250000000000000,  0.647934710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.846740930000000,  0.250000000000000,  0.002085790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.714351550000000,  0.750000000000000,  0.329997480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.785648450000000,  0.250000000000000,  0.829997480000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.653259070000000,  0.750000000000000,  0.502085790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.606137620000000,  0.750000000000000,  0.147934710000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.579178890000000,  0.750000000000000,  0.952329880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.590771930000000,  0.750000000000000,  0.678079740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.409228070000000,  0.250000000000000,  0.321920260000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.420821110000000,  0.250000000000000,  0.047670120000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.393862380000000,  0.250000000000000,  0.852065290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.346740930000000,  0.250000000000000,  0.497914210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.214351550000000,  0.750000000000000,  0.170002520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.285648450000000,  0.250000000000000,  0.670002520000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.153259070000000,  0.750000000000000,  0.997914210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.106137620000000,  0.750000000000000,  0.352065290000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.079178890000000,  0.750000000000000,  0.547670120000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.090771930000000,  0.750000000000000,  0.821920260000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     7.246009050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.837636260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.233772210000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.911238840000000,  0.250000000000000,  0.089961340000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.911238840000000,  0.583333333333333,  0.089961340000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.911238840000000,  0.916666666666667,  0.089961340000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 4    coordinates: [  0.865134600000000,  0.250000000000000,  0.731363340000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.865134600000000,  0.583333333333333,  0.731363340000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 6    coordinates: [  0.865134600000000,  0.916666666666667,  0.731363340000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 7    coordinates: [  0.634865400000000,  0.083333333333333,  0.231363340000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.634865400000000,  0.416666666666667,  0.231363340000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 9    coordinates: [  0.634865400000000,  0.750000000000000,  0.231363340000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 10    coordinates: [  0.588761160000000,  0.083333333333333,  0.589961340000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.588761160000000,  0.416666666666667,  0.589961340000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 12    coordinates: [  0.588761160000000,  0.750000000000000,  0.589961340000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 13    coordinates: [  0.411238840000000,  0.250000000000000,  0.410038660000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.411238840000000,  0.583333333333333,  0.410038660000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 15    coordinates: [  0.411238840000000,  0.916666666666667,  0.410038660000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 16    coordinates: [  0.365134600000000,  0.250000000000000,  0.768636660000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 17    coordinates: [  0.365134600000000,  0.583333333333333,  0.768636660000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 18    coordinates: [  0.365134600000000,  0.916666666666667,  0.768636660000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 19    coordinates: [  0.134865400000000,  0.083333333333333,  0.268636660000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 20    coordinates: [  0.134865400000000,  0.416666666666667,  0.268636660000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 21    coordinates: [  0.134865400000000,  0.750000000000000,  0.268636660000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 22    coordinates: [  0.088761160000000,  0.083333333333333,  0.910038660000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 23    coordinates: [  0.088761160000000,  0.416666666666667,  0.910038660000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 24    coordinates: [  0.088761160000000,  0.750000000000000,  0.910038660000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.872558640000000,  0.250000000000000,  0.426719780000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.872558640000000,  0.583333333333333,  0.426719780000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.872558640000000,  0.916666666666667,  0.426719780000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.627441360000000,  0.083333333333333,  0.926719780000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.627441360000000,  0.416666666666667,  0.926719780000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.627441360000000,  0.750000000000000,  0.926719780000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.372558640000000,  0.250000000000000,  0.073280220000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.372558640000000,  0.583333333333333,  0.073280220000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 33    coordinates: [  0.372558640000000,  0.916666666666667,  0.073280220000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 34    coordinates: [  0.127441360000000,  0.083333333333333,  0.573280220000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 35    coordinates: [  0.127441360000000,  0.416666666666667,  0.573280220000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 36    coordinates: [  0.127441360000000,  0.750000000000000,  0.573280220000000 ]    mass: 47.867000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.909228070000000,  0.083333333333333,  0.178079740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.909228070000000,  0.416666666666667,  0.178079740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.909228070000000,  0.750000000000000,  0.178079740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.920821110000000,  0.083333333333333,  0.452329880000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.920821110000000,  0.416666666666667,  0.452329880000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.920821110000000,  0.750000000000000,  0.452329880000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.893862380000000,  0.083333333333333,  0.647934710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.893862380000000,  0.416666666666667,  0.647934710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.893862380000000,  0.750000000000000,  0.647934710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.846740930000000,  0.083333333333333,  0.002085790000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.846740930000000,  0.416666666666667,  0.002085790000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.846740930000000,  0.750000000000000,  0.002085790000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.714351550000000,  0.250000000000000,  0.329997480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.714351550000000,  0.583333333333333,  0.329997480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.714351550000000,  0.916666666666667,  0.329997480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.785648450000000,  0.083333333333333,  0.829997480000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.785648450000000,  0.416666666666667,  0.829997480000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.785648450000000,  0.750000000000000,  0.829997480000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.653259070000000,  0.250000000000000,  0.502085790000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.653259070000000,  0.583333333333333,  0.502085790000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.653259070000000,  0.916666666666667,  0.502085790000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.606137620000000,  0.250000000000000,  0.147934710000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.606137620000000,  0.583333333333333,  0.147934710000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.606137620000000,  0.916666666666667,  0.147934710000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.579178890000000,  0.250000000000000,  0.952329880000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.579178890000000,  0.583333333333333,  0.952329880000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.579178890000000,  0.916666666666667,  0.952329880000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.590771930000000,  0.250000000000000,  0.678079740000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.590771930000000,  0.583333333333333,  0.678079740000000 ]    mass: 15.999400    reduced_to: 64  - 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