# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ece9c53d-cead-4854-87c9-47c36ab5d6b2/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 LuTa3O9 / Pnma (62) / materials id 771005](https://mdr.nims.go.jp/datasets/3118515e-3e54-4c4f-812f-ae4f1d021627)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.327287840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.516823650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.359752550000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.560435680000000,  0.250000000000000,  0.964380030000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.939564320000000,  0.750000000000000,  0.464380030000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.060435680000000,  0.250000000000000,  0.535619970000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.439564320000000,  0.750000000000000,  0.035619970000000 ]    mass: 174.966800  - symbol: Ta # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.691003350000000,  0.003000450000000,  0.210272650000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.691003350000000,  0.496999550000000,  0.210272650000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.808996650000000,  0.503000450000000,  0.710272650000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.808996650000000,  0.996999550000000,  0.710272650000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.191003350000000,  0.003000450000000,  0.289727350000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.191003350000000,  0.496999550000000,  0.289727350000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.308996650000000,  0.503000450000000,  0.789727350000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.308996650000000,  0.996999550000000,  0.789727350000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.504947990000000,  0.054149230000000,  0.341769690000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.504947990000000,  0.445850770000000,  0.341769690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.579058700000000,  0.750000000000000,  0.468880960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.617639850000000,  0.046448530000000,  0.831661260000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.617639850000000,  0.453551470000000,  0.831661260000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.639972840000000,  0.250000000000000,  0.158859260000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.696611990000000,  0.750000000000000,  0.187482990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.698836630000000,  0.534567980000000,  0.033103870000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.698836630000000,  0.965432020000000,  0.033103870000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.801163370000000,  0.465432020000000,  0.533103870000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.801163370000000,  0.034567980000000,  0.533103870000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.803388010000000,  0.250000000000000,  0.687482990000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.860027160000000,  0.750000000000000,  0.658859260000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.882360150000000,  0.546448530000000,  0.331661260000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.882360150000000,  0.953551470000000,  0.331661260000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.920941300000000,  0.250000000000000,  0.968880960000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.995052010000000,  0.554149230000000,  0.841769690000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.995052010000000,  0.945850770000000,  0.841769690000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.004947990000000,  0.054149230000000,  0.158230310000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.004947990000000,  0.445850770000000,  0.158230310000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.079058700000000,  0.750000000000000,  0.031119040000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.117639850000000,  0.046448530000000,  0.668338740000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.117639850000000,  0.453551470000000,  0.668338740000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.139972840000000,  0.250000000000000,  0.341140740000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.196611990000000,  0.750000000000000,  0.312517010000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.198836630000000,  0.534567980000000,  0.466896130000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.198836630000000,  0.965432020000000,  0.466896130000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.301163370000000,  0.034567980000000,  0.966896130000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.301163370000000,  0.465432020000000,  0.966896130000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.303388010000000,  0.250000000000000,  0.812517010000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.360027160000000,  0.750000000000000,  0.841140740000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.382360150000000,  0.546448530000000,  0.168338740000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.382360150000000,  0.953551470000000,  0.168338740000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.420941300000000,  0.250000000000000,  0.531119040000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.495052010000000,  0.554149230000000,  0.658230310000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.495052010000000,  0.945850770000000,  0.658230310000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.158045599518671,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.133034915618913,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080907768659171 ] # c*unit_cell:  lattice:  - [     6.327287840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.516823650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.359752550000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.560435680000000,  0.250000000000000,  0.964380030000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.939564320000000,  0.750000000000000,  0.464380030000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.060435680000000,  0.250000000000000,  0.535619970000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.439564320000000,  0.750000000000000,  0.035619970000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.691003350000000,  0.003000450000000,  0.210272650000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.691003350000000,  0.496999550000000,  0.210272650000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.808996650000000,  0.503000450000000,  0.710272650000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.808996650000000,  0.996999550000000,  0.710272650000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.191003350000000,  0.003000450000000,  0.289727350000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.191003350000000,  0.496999550000000,  0.289727350000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.308996650000000,  0.503000450000000,  0.789727350000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.308996650000000,  0.996999550000000,  0.789727350000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.504947990000000,  0.054149230000000,  0.341769690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.504947990000000,  0.445850770000000,  0.341769690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.579058700000000,  0.750000000000000,  0.468880960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.617639850000000,  0.046448530000000,  0.831661260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.617639850000000,  0.453551470000000,  0.831661260000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.639972840000000,  0.250000000000000,  0.158859260000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.696611990000000,  0.750000000000000,  0.187482990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.698836630000000,  0.534567980000000,  0.033103870000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.698836630000000,  0.965432020000000,  0.033103870000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.801163370000000,  0.465432020000000,  0.533103870000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.801163370000000,  0.034567980000000,  0.533103870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.803388010000000,  0.250000000000000,  0.687482990000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.860027160000000,  0.750000000000000,  0.658859260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.882360150000000,  0.546448530000000,  0.331661260000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.882360150000000,  0.953551470000000,  0.331661260000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.920941300000000,  0.250000000000000,  0.968880960000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.995052010000000,  0.554149230000000,  0.841769690000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.995052010000000,  0.945850770000000,  0.841769690000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.004947990000000,  0.054149230000000,  0.158230310000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.004947990000000,  0.445850770000000,  0.158230310000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.079058700000000,  0.750000000000000,  0.031119040000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.117639850000000,  0.046448530000000,  0.668338740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.117639850000000,  0.453551470000000,  0.668338740000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.139972840000000,  0.250000000000000,  0.341140740000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.196611990000000,  0.750000000000000,  0.312517010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.198836630000000,  0.534567980000000,  0.466896130000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.198836630000000,  0.965432020000000,  0.466896130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.301163370000000,  0.034567980000000,  0.966896130000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.301163370000000,  0.465432020000000,  0.966896130000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.303388010000000,  0.250000000000000,  0.812517010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.360027160000000,  0.750000000000000,  0.841140740000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.382360150000000,  0.546448530000000,  0.168338740000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.382360150000000,  0.953551470000000,  0.168338740000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.420941300000000,  0.250000000000000,  0.531119040000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.495052010000000,  0.554149230000000,  0.658230310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.495052010000000,  0.945850770000000,  0.658230310000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    12.654575680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.516823650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.359752550000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.280217840000000,  0.250000000000000,  0.964380030000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.780217840000000,  0.250000000000000,  0.964380030000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.469782160000000,  0.750000000000000,  0.464380030000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.969782160000000,  0.750000000000000,  0.464380030000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 5    coordinates: [  0.030217840000000,  0.250000000000000,  0.535619970000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.530217840000000,  0.250000000000000,  0.535619970000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.219782160000000,  0.750000000000000,  0.035619970000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.719782160000000,  0.750000000000000,  0.035619970000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 13    coordinates: [  0.345501675000000,  0.003000450000000,  0.210272650000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.845501675000000,  0.003000450000000,  0.210272650000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 15    coordinates: [  0.345501675000000,  0.496999550000000,  0.210272650000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.845501675000000,  0.496999550000000,  0.210272650000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 17    coordinates: [  0.404498325000000,  0.503000450000000,  0.710272650000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.904498325000000,  0.503000450000000,  0.710272650000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.404498325000000,  0.996999550000000,  0.710272650000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.904498325000000,  0.996999550000000,  0.710272650000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.095501675000000,  0.003000450000000,  0.289727350000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.595501675000000,  0.003000450000000,  0.289727350000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.095501675000000,  0.496999550000000,  0.289727350000000 ]    mass: 180.947880    reduced_to: 27  - 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