# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad2f7b33-a94c-487b-a709-dc21872a3c2a/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 Rh2O3 / Pbca (61) / materials id 613620](https://mdr.nims.go.jp/datasets/6b4e9624-0183-475c-90b3-498dde8a5c8e)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.133894070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.419096410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.662083010000000 ] # c  points:  - symbol: Rh # 1    coordinates: [  0.499266880000000,  0.180022870000000,  0.075484020000000 ]    mass: 102.905500  - symbol: Rh # 2    coordinates: [  0.000733120000000,  0.819977130000000,  0.575484020000000 ]    mass: 102.905500  - symbol: Rh # 3    coordinates: [  0.500773730000000,  0.750761780000000,  0.678718740000000 ]    mass: 102.905500  - symbol: Rh # 4    coordinates: [  0.499226270000000,  0.250761780000000,  0.821281260000000 ]    mass: 102.905500  - symbol: Rh # 5    coordinates: [  0.999226270000000,  0.249238220000000,  0.178718740000000 ]    mass: 102.905500  - symbol: Rh # 6    coordinates: [  0.000773730000000,  0.749238220000000,  0.321281260000000 ]    mass: 102.905500  - symbol: Rh # 7    coordinates: [  0.500773730000000,  0.749238220000000,  0.178718740000000 ]    mass: 102.905500  - symbol: Rh # 8    coordinates: [  0.499226270000000,  0.249238220000000,  0.321281260000000 ]    mass: 102.905500  - symbol: Rh # 9    coordinates: [  0.999266880000000,  0.319977130000000,  0.924515980000000 ]    mass: 102.905500  - symbol: Rh # 10    coordinates: [  0.499266880000000,  0.319977130000000,  0.575484020000000 ]    mass: 102.905500  - symbol: Rh # 11    coordinates: [  0.999266880000000,  0.180022870000000,  0.424515980000000 ]    mass: 102.905500  - symbol: Rh # 12    coordinates: [  0.500733120000000,  0.680022870000000,  0.424515980000000 ]    mass: 102.905500  - symbol: Rh # 13    coordinates: [  0.999226270000000,  0.250761780000000,  0.678718740000000 ]    mass: 102.905500  - symbol: Rh # 14    coordinates: [  0.000773730000000,  0.750761780000000,  0.821281260000000 ]    mass: 102.905500  - symbol: Rh # 15    coordinates: [  0.000733120000000,  0.680022870000000,  0.075484020000000 ]    mass: 102.905500  - symbol: Rh # 16    coordinates: [  0.500733120000000,  0.819977130000000,  0.924515980000000 ]    mass: 102.905500  - symbol: O  # 17    coordinates: [  0.799869930000000,  0.966068240000000,  0.124469090000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.150889420000000,  0.340911080000000,  0.052197580000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.642091130000000,  0.610510640000000,  0.297176200000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.299869930000000,  0.966068240000000,  0.375530910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.357908870000000,  0.389489360000000,  0.702823800000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.299869930000000,  0.533931760000000,  0.875530910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.150889420000000,  0.159088920000000,  0.552197580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.349110580000000,  0.659088920000000,  0.552197580000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.142091130000000,  0.610510640000000,  0.202823800000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.650889420000000,  0.340911080000000,  0.447802420000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.700130070000000,  0.033931760000000,  0.624469090000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.200130070000000,  0.033931760000000,  0.875530910000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.142091130000000,  0.889489360000000,  0.702823800000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.849110580000000,  0.659088920000000,  0.947802420000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.650889420000000,  0.159088920000000,  0.947802420000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.349110580000000,  0.840911080000000,  0.052197580000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.849110580000000,  0.840911080000000,  0.447802420000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.357908870000000,  0.110510640000000,  0.202823800000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.642091130000000,  0.889489360000000,  0.797176200000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.799869930000000,  0.533931760000000,  0.624469090000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.700130070000000,  0.466068240000000,  0.124469090000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.200130070000000,  0.466068240000000,  0.375530910000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.857908870000000,  0.389489360000000,  0.797176200000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.857908870000000,  0.110510640000000,  0.297176200000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.194783917697780,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.184532609191945,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.068203133164501 ] # c*unit_cell:  lattice:  - [     5.133894070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.419096410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.662083010000000 ] # c  points:  - symbol: Rh # 1    coordinates: [  0.499266880000000,  0.180022870000000,  0.075484020000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 2    coordinates: [  0.000733120000000,  0.819977130000000,  0.575484020000000 ]    mass: 102.905500    reduced_to: 2  - symbol: Rh # 3    coordinates: [  0.500773730000000,  0.750761780000000,  0.678718740000000 ]    mass: 102.905500    reduced_to: 3  - symbol: Rh # 4    coordinates: [  0.499226270000000,  0.250761780000000,  0.821281260000000 ]    mass: 102.905500    reduced_to: 4  - symbol: Rh # 5    coordinates: [  0.999226270000000,  0.249238220000000,  0.178718740000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 6    coordinates: [  0.000773730000000,  0.749238220000000,  0.321281260000000 ]    mass: 102.905500    reduced_to: 6  - symbol: Rh # 7    coordinates: [  0.500773730000000,  0.749238220000000,  0.178718740000000 ]    mass: 102.905500    reduced_to: 7  - symbol: Rh # 8    coordinates: [  0.499226270000000,  0.249238220000000,  0.321281260000000 ]    mass: 102.905500    reduced_to: 8  - symbol: Rh # 9    coordinates: [  0.999266880000000,  0.319977130000000,  0.924515980000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 10    coordinates: [  0.499266880000000,  0.319977130000000,  0.575484020000000 ]    mass: 102.905500    reduced_to: 10  - symbol: Rh # 11    coordinates: [  0.999266880000000,  0.180022870000000,  0.424515980000000 ]    mass: 102.905500    reduced_to: 11  - symbol: Rh # 12    coordinates: [  0.500733120000000,  0.680022870000000,  0.424515980000000 ]    mass: 102.905500    reduced_to: 12  - symbol: Rh # 13    coordinates: [  0.999226270000000,  0.250761780000000,  0.678718740000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 14    coordinates: [  0.000773730000000,  0.750761780000000,  0.821281260000000 ]    mass: 102.905500    reduced_to: 14  - symbol: Rh # 15    coordinates: [  0.000733120000000,  0.680022870000000,  0.075484020000000 ]    mass: 102.905500    reduced_to: 15  - symbol: Rh # 16    coordinates: [  0.500733120000000,  0.819977130000000,  0.924515980000000 ]    mass: 102.905500    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.799869930000000,  0.966068240000000,  0.124469090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.150889420000000,  0.340911080000000,  0.052197580000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.642091130000000,  0.610510640000000,  0.297176200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.299869930000000,  0.966068240000000,  0.375530910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.357908870000000,  0.389489360000000,  0.702823800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.299869930000000,  0.533931760000000,  0.875530910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.150889420000000,  0.159088920000000,  0.552197580000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.349110580000000,  0.659088920000000,  0.552197580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.142091130000000,  0.610510640000000,  0.202823800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.650889420000000,  0.340911080000000,  0.447802420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.700130070000000,  0.033931760000000,  0.624469090000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.200130070000000,  0.033931760000000,  0.875530910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.142091130000000,  0.889489360000000,  0.702823800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.849110580000000,  0.659088920000000,  0.947802420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.650889420000000,  0.159088920000000,  0.947802420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.349110580000000,  0.840911080000000,  0.052197580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.849110580000000,  0.840911080000000,  0.447802420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.357908870000000,  0.110510640000000,  0.202823800000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.642091130000000,  0.889489360000000,  0.797176200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.799869930000000,  0.533931760000000,  0.624469090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.700130070000000,  0.466068240000000,  0.124469090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.200130070000000,  0.466068240000000,  0.375530910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.857908870000000,  0.389489360000000,  0.797176200000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.857908870000000,  0.110510640000000,  0.297176200000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    10.267788140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.419096410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.662083010000000 ] # c  points:  - symbol: Rh # 1    coordinates: [  0.249633440000000,  0.180022870000000,  0.075484020000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 2    coordinates: [  0.749633440000000,  0.180022870000000,  0.075484020000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 3    coordinates: [  0.000366560000000,  0.819977130000000,  0.575484020000000 ]    mass: 102.905500    reduced_to: 3  - symbol: Rh # 4    coordinates: [  0.500366560000000,  0.819977130000000,  0.575484020000000 ]    mass: 102.905500    reduced_to: 3  - symbol: Rh # 5    coordinates: [  0.250386865000000,  0.750761780000000,  0.678718740000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 6    coordinates: [  0.750386865000000,  0.750761780000000,  0.678718740000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 7    coordinates: [  0.249613135000000,  0.250761780000000,  0.821281260000000 ]    mass: 102.905500    reduced_to: 7  - symbol: Rh # 8    coordinates: [  0.749613135000000,  0.250761780000000,  0.821281260000000 ]    mass: 102.905500    reduced_to: 7  - symbol: Rh # 9    coordinates: [  0.499613135000000,  0.249238220000000,  0.178718740000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 10    coordinates: [  0.999613135000000,  0.249238220000000,  0.178718740000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 11    coordinates: [  0.000386865000000,  0.749238220000000,  0.321281260000000 ]    mass: 102.905500    reduced_to: 11  - symbol: Rh # 12    coordinates: [  0.500386865000000,  0.749238220000000,  0.321281260000000 ]    mass: 102.905500    reduced_to: 11  - symbol: Rh # 13    coordinates: [  0.250386865000000,  0.749238220000000,  0.178718740000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 14    coordinates: [  0.750386865000000,  0.749238220000000,  0.178718740000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 15    coordinates: [  0.249613135000000,  0.249238220000000,  0.321281260000000 ]    mass: 102.905500    reduced_to: 15  - symbol: Rh # 16    coordinates: [  0.749613135000000,  0.249238220000000,  0.321281260000000 ]    mass: 102.905500    reduced_to: 15  - symbol: Rh # 17    coordinates: [  0.499633440000000,  0.319977130000000,  0.924515980000000 ]    mass: 102.905500    reduced_to: 17  - symbol: Rh # 18    coordinates: [  0.999633440000000,  0.319977130000000,  0.924515980000000 ]    mass: 102.905500    reduced_to: 17  - symbol: Rh # 19    coordinates: [  0.249633440000000,  0.319977130000000,  0.575484020000000 ]    mass: 102.905500    reduced_to: 19  - symbol: Rh # 20    coordinates: [  0.749633440000000,  0.319977130000000,  0.575484020000000 ]    mass: 102.905500    reduced_to: 19  - symbol: Rh # 21    coordinates: [  0.499633440000000,  0.180022870000000,  0.424515980000000 ]    mass: 102.905500    reduced_to: 21  - symbol: Rh # 22    coordinates: [  0.999633440000000,  0.180022870000000,  0.424515980000000 ]    mass: 102.905500    reduced_to: 21  - symbol: Rh # 23    coordinates: [  0.250366560000000,  0.680022870000000,  0.424515980000000 ]    mass: 102.905500    reduced_to: 23  - symbol: Rh # 24    coordinates: [  0.750366560000000,  0.680022870000000,  0.424515980000000 ]    mass: 102.905500    reduced_to: 23  - symbol: Rh # 25    coordinates: [  0.499613135000000,  0.250761780000000,  0.678718740000000 ]    mass: 102.905500    reduced_to: 25  - symbol: Rh # 26    coordinates: [  0.999613135000000,  0.250761780000000,  0.678718740000000 ]    mass: 102.905500    reduced_to: 25  - symbol: Rh # 27    coordinates: [  0.000386865000000,  0.750761780000000,  0.821281260000000 ]    mass: 102.905500    reduced_to: 27  - symbol: Rh # 28    coordinates: [  0.500386865000000,  0.750761780000000,  0.821281260000000 ]    mass: 102.905500    reduced_to: 27  - symbol: Rh # 29    coordinates: [  0.000366560000000,  0.680022870000000,  0.075484020000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 30    coordinates: [  0.500366560000000,  0.680022870000000,  0.075484020000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 31    coordinates: [  0.250366560000000,  0.819977130000000,  0.924515980000000 ]    mass: 102.905500    reduced_to: 31  - symbol: Rh # 32    coordinates: [  0.750366560000000,  0.819977130000000,  0.924515980000000 ]    mass: 102.905500    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.399934965000000,  0.966068240000000,  0.124469090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.899934965000000,  0.966068240000000,  0.124469090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.075444710000000,  0.340911080000000,  0.052197580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.575444710000000,  0.340911080000000,  0.052197580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.321045565000000,  0.610510640000000,  0.297176200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.821045565000000,  0.610510640000000,  0.297176200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.149934965000000,  0.966068240000000,  0.375530910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.649934965000000,  0.966068240000000,  0.375530910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.178954435000000,  0.389489360000000,  0.702823800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.678954435000000,  0.389489360000000,  0.702823800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.149934965000000,  0.533931760000000,  0.875530910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.649934965000000,  0.533931760000000,  0.875530910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.075444710000000,  0.159088920000000,  0.552197580000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.575444710000000,  0.159088920000000,  0.552197580000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.174555290000000,  0.659088920000000,  0.552197580000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.674555290000000,  0.659088920000000,  0.552197580000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.071045565000000,  0.610510640000000,  0.202823800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.571045565000000,  0.610510640000000,  0.202823800000000 ]    mass: 15.999400    reduced_to: 49  - 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symbol: O  # 59    coordinates: [  0.424555290000000,  0.659088920000000,  0.947802420000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.924555290000000,  0.659088920000000,  0.947802420000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.325444710000000,  0.159088920000000,  0.947802420000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.825444710000000,  0.159088920000000,  0.947802420000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.174555290000000,  0.840911080000000,  0.052197580000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.674555290000000,  0.840911080000000,  0.052197580000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.424555290000000,  0.840911080000000,  0.447802420000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.924555290000000,  0.840911080000000,  0.447802420000000 ]    mass: 15.999400    reduced_to: 65  - 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