# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6d550f7-854f-4323-8184-6952c5369d9e/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 LiNbO3 / Pbcm (57) / materials id 776108](https://mdr.nims.go.jp/datasets/54161189-b08d-49f0-a41f-5a76a3243897)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.222936880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.470442240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.021065170000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.745275530000000,  0.231484870000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.739804780000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.739804780000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.745275530000000,  0.268515130000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.254724470000000,  0.731484870000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.260195220000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.260195220000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.254724470000000,  0.768515130000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Nb # 9    coordinates: [  0.242175210000000,  0.247087000000000,  0.625297640000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.242175210000000,  0.247087000000000,  0.874702360000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.242175210000000,  0.252913000000000,  0.374702360000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.242175210000000,  0.252913000000000,  0.125297640000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.757824790000000,  0.747087000000000,  0.625297640000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.757824790000000,  0.747087000000000,  0.874702360000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.757824790000000,  0.752913000000000,  0.374702360000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.757824790000000,  0.752913000000000,  0.125297640000000 ]    mass: 92.906380  - symbol: O  # 17    coordinates: [  0.565818460000000,  0.035805990000000,  0.156273890000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.565818460000000,  0.035805990000000,  0.343726110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.929627010000000,  0.086746150000000,  0.594541920000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.929627010000000,  0.086746150000000,  0.905458080000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.130052610000000,  0.180770440000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.370240730000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.370240730000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.130052610000000,  0.319229560000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.929627010000000,  0.413253850000000,  0.094541920000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.929627010000000,  0.413253850000000,  0.405458080000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.565818460000000,  0.464194010000000,  0.656273890000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.565818460000000,  0.464194010000000,  0.843726110000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.434181540000000,  0.535805990000000,  0.156273890000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.434181540000000,  0.535805990000000,  0.343726110000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.070372990000000,  0.586746150000000,  0.594541920000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.070372990000000,  0.586746150000000,  0.905458080000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.869947390000000,  0.680770440000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.629759270000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.629759270000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.869947390000000,  0.819229560000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.070372990000000,  0.913253850000000,  0.405458080000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.070372990000000,  0.913253850000000,  0.094541920000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.434181540000000,  0.964194010000000,  0.656273890000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.434181540000000,  0.964194010000000,  0.843726110000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.191463160090880,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.182800577380742,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.066573174983436 ] # c*unit_cell:  lattice:  - [     5.222936880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.470442240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.021065170000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.745275530000000,  0.231484870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.739804780000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.739804780000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.745275530000000,  0.268515130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.254724470000000,  0.731484870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.260195220000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.260195220000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.254724470000000,  0.768515130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.242175210000000,  0.247087000000000,  0.625297640000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.242175210000000,  0.247087000000000,  0.874702360000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.242175210000000,  0.252913000000000,  0.374702360000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.242175210000000,  0.252913000000000,  0.125297640000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.757824790000000,  0.747087000000000,  0.625297640000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.757824790000000,  0.747087000000000,  0.874702360000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.757824790000000,  0.752913000000000,  0.374702360000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.757824790000000,  0.752913000000000,  0.125297640000000 ]    mass: 92.906380    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.565818460000000,  0.035805990000000,  0.156273890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.565818460000000,  0.035805990000000,  0.343726110000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.929627010000000,  0.086746150000000,  0.594541920000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.929627010000000,  0.086746150000000,  0.905458080000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.130052610000000,  0.180770440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.370240730000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.370240730000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.130052610000000,  0.319229560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.929627010000000,  0.413253850000000,  0.094541920000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.929627010000000,  0.413253850000000,  0.405458080000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.565818460000000,  0.464194010000000,  0.656273890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.565818460000000,  0.464194010000000,  0.843726110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.434181540000000,  0.535805990000000,  0.156273890000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.434181540000000,  0.535805990000000,  0.343726110000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.070372990000000,  0.586746150000000,  0.594541920000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.070372990000000,  0.586746150000000,  0.905458080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.869947390000000,  0.680770440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.629759270000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.629759270000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.869947390000000,  0.819229560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.070372990000000,  0.913253850000000,  0.405458080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.070372990000000,  0.913253850000000,  0.094541920000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.434181540000000,  0.964194010000000,  0.656273890000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.434181540000000,  0.964194010000000,  0.843726110000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    10.445873760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.470442240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.021065170000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.372637765000000,  0.231484870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.872637765000000,  0.231484870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.369902390000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.869902390000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.369902390000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.869902390000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.372637765000000,  0.268515130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.872637765000000,  0.268515130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.127362235000000,  0.731484870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.627362235000000,  0.731484870000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.130097610000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.630097610000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.130097610000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.630097610000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.127362235000000,  0.768515130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.627362235000000,  0.768515130000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Nb # 17    coordinates: [  0.121087605000000,  0.247087000000000,  0.625297640000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.621087605000000,  0.247087000000000,  0.625297640000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.121087605000000,  0.247087000000000,  0.874702360000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.621087605000000,  0.247087000000000,  0.874702360000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.121087605000000,  0.252913000000000,  0.374702360000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.621087605000000,  0.252913000000000,  0.374702360000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.121087605000000,  0.252913000000000,  0.125297640000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.621087605000000,  0.252913000000000,  0.125297640000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.378912395000000,  0.747087000000000,  0.625297640000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.878912395000000,  0.747087000000000,  0.625297640000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.378912395000000,  0.747087000000000,  0.874702360000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.878912395000000,  0.747087000000000,  0.874702360000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.378912395000000,  0.752913000000000,  0.374702360000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.878912395000000,  0.752913000000000,  0.374702360000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.378912395000000,  0.752913000000000,  0.125297640000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.878912395000000,  0.752913000000000,  0.125297640000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.282909230000000,  0.035805990000000,  0.156273890000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.782909230000000,  0.035805990000000,  0.156273890000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.282909230000000,  0.035805990000000,  0.343726110000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.782909230000000,  0.035805990000000,  0.343726110000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.464813505000000,  0.086746150000000,  0.594541920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.964813505000000,  0.086746150000000,  0.594541920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.464813505000000,  0.086746150000000,  0.905458080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.964813505000000,  0.086746150000000,  0.905458080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.065026305000000,  0.180770440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.565026305000000,  0.180770440000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.185120365000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.685120365000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.185120365000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.685120365000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.065026305000000,  0.319229560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.565026305000000,  0.319229560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.464813505000000,  0.413253850000000,  0.094541920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.964813505000000,  0.413253850000000,  0.094541920000000 ]    mass: 15.999400    reduced_to: 49  - 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