# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7691f70a-7442-4e8c-b218-93121ea3ac48/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 Tb2Ge2O7 / P4_12_12 (92) / materials id 14649](https://mdr.nims.go.jp/datasets/e2bd6d3d-3e65-4da4-9263-a272ca9a9290)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.817274790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.817274790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.416086580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.302643950000000,  0.302643950000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.197356050000000,  0.802643950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.802643950000000,  0.197356050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.697356050000000,  0.697356050000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.531665580000000,  0.577839600000000,  0.373006710000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.468334420000000,  0.422160400000000,  0.873006710000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.577839600000000,  0.531665580000000,  0.626993290000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.077839600000000,  0.968334420000000,  0.123006710000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.922160400000000,  0.031665580000000,  0.623006710000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.968334420000000,  0.077839600000000,  0.876993290000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.031665580000000,  0.922160400000000,  0.376993290000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.422160400000000,  0.468334420000000,  0.126993290000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.816433790000000,  0.643616290000000,  0.205252120000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.183566210000000,  0.356383710000000,  0.705252120000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.643616290000000,  0.816433790000000,  0.794747880000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.143616290000000,  0.683566210000000,  0.955252120000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.064962500000000,  0.337825170000000,  0.071434410000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.162174830000000,  0.564962500000000,  0.321434410000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.837825170000000,  0.435037500000000,  0.821434410000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.564962500000000,  0.162174830000000,  0.678565590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.435037500000000,  0.837825170000000,  0.178565590000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.935037500000000,  0.662174830000000,  0.571434410000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.337825170000000,  0.064962500000000,  0.928565590000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.662174830000000,  0.935037500000000,  0.428565590000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.356383710000000,  0.183566210000000,  0.294747880000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.316433790000000,  0.856383710000000,  0.544747880000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.683566210000000,  0.143616290000000,  0.044747880000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.856383710000000,  0.316433790000000,  0.455252120000000 ]    mass: 15.999400  - symbol: Ge # 29    coordinates: [  0.652427240000000,  0.599652320000000,  0.869350720000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.347572760000000,  0.400347680000000,  0.369350720000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.599652320000000,  0.652427240000000,  0.130649280000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.099652320000000,  0.847572760000000,  0.619350720000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.900347680000000,  0.152427240000000,  0.119350720000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.847572760000000,  0.099652320000000,  0.380649280000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.152427240000000,  0.900347680000000,  0.880649280000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.400347680000000,  0.347572760000000,  0.630649280000000 ]    mass: 72.640000  - symbol: Tb # 37    coordinates: [  0.647342340000000,  0.125713320000000,  0.864509480000000 ]    mass: 158.925350  - symbol: Tb # 38    coordinates: [  0.352657660000000,  0.874286680000000,  0.364509480000000 ]    mass: 158.925350  - symbol: Tb # 39    coordinates: [  0.125713320000000,  0.647342340000000,  0.135490520000000 ]    mass: 158.925350  - symbol: Tb # 40    coordinates: [  0.625713320000000,  0.852657660000000,  0.614509480000000 ]    mass: 158.925350  - symbol: Tb # 41    coordinates: [  0.374286680000000,  0.147342340000000,  0.114509480000000 ]    mass: 158.925350  - symbol: Tb # 42    coordinates: [  0.852657660000000,  0.625713320000000,  0.385490520000000 ]    mass: 158.925350  - symbol: Tb # 43    coordinates: [  0.147342340000000,  0.374286680000000,  0.885490520000000 ]    mass: 158.925350  - symbol: Tb # 44    coordinates: [  0.874286680000000,  0.352657660000000,  0.635490520000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.146686180446600,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.146686180446600,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080540675482306 ] # c*unit_cell:  lattice:  - [     6.817274790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.817274790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.416086580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.302643950000000,  0.302643950000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.197356050000000,  0.802643950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.802643950000000,  0.197356050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.697356050000000,  0.697356050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.531665580000000,  0.577839600000000,  0.373006710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.468334420000000,  0.422160400000000,  0.873006710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.577839600000000,  0.531665580000000,  0.626993290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.077839600000000,  0.968334420000000,  0.123006710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.922160400000000,  0.031665580000000,  0.623006710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.968334420000000,  0.077839600000000,  0.876993290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.031665580000000,  0.922160400000000,  0.376993290000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.422160400000000,  0.468334420000000,  0.126993290000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.816433790000000,  0.643616290000000,  0.205252120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.183566210000000,  0.356383710000000,  0.705252120000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.643616290000000,  0.816433790000000,  0.794747880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.143616290000000,  0.683566210000000,  0.955252120000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.064962500000000,  0.337825170000000,  0.071434410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.162174830000000,  0.564962500000000,  0.321434410000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.837825170000000,  0.435037500000000,  0.821434410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.564962500000000,  0.162174830000000,  0.678565590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.435037500000000,  0.837825170000000,  0.178565590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.935037500000000,  0.662174830000000,  0.571434410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.337825170000000,  0.064962500000000,  0.928565590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.662174830000000,  0.935037500000000,  0.428565590000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.356383710000000,  0.183566210000000,  0.294747880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.316433790000000,  0.856383710000000,  0.544747880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.683566210000000,  0.143616290000000,  0.044747880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.856383710000000,  0.316433790000000,  0.455252120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.652427240000000,  0.599652320000000,  0.869350720000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.347572760000000,  0.400347680000000,  0.369350720000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.599652320000000,  0.652427240000000,  0.130649280000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.099652320000000,  0.847572760000000,  0.619350720000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.900347680000000,  0.152427240000000,  0.119350720000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.847572760000000,  0.099652320000000,  0.380649280000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.152427240000000,  0.900347680000000,  0.880649280000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.400347680000000,  0.347572760000000,  0.630649280000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Tb # 37    coordinates: [  0.647342340000000,  0.125713320000000,  0.864509480000000 ]    mass: 158.925350    reduced_to: 37  - symbol: Tb # 38    coordinates: [  0.352657660000000,  0.874286680000000,  0.364509480000000 ]    mass: 158.925350    reduced_to: 38  - symbol: Tb # 39    coordinates: [  0.125713320000000,  0.647342340000000,  0.135490520000000 ]    mass: 158.925350    reduced_to: 39  - symbol: Tb # 40    coordinates: [  0.625713320000000,  0.852657660000000,  0.614509480000000 ]    mass: 158.925350    reduced_to: 40  - symbol: Tb # 41    coordinates: [  0.374286680000000,  0.147342340000000,  0.114509480000000 ]    mass: 158.925350    reduced_to: 41  - symbol: Tb # 42    coordinates: [  0.852657660000000,  0.625713320000000,  0.385490520000000 ]    mass: 158.925350    reduced_to: 42  - symbol: Tb # 43    coordinates: [  0.147342340000000,  0.374286680000000,  0.885490520000000 ]    mass: 158.925350    reduced_to: 43  - symbol: Tb # 44    coordinates: [  0.874286680000000,  0.352657660000000,  0.635490520000000 ]    mass: 158.925350    reduced_to: 44supercell:  lattice:  - [     6.817274790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.817274790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.416086580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.302643950000000,  0.302643950000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.197356050000000,  0.802643950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.802643950000000,  0.197356050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.697356050000000,  0.697356050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.531665580000000,  0.577839600000000,  0.373006710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.468334420000000,  0.422160400000000,  0.873006710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.577839600000000,  0.531665580000000,  0.626993290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.077839600000000,  0.968334420000000,  0.123006710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.922160400000000,  0.031665580000000,  0.623006710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.968334420000000,  0.077839600000000,  0.876993290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.031665580000000,  0.922160400000000,  0.376993290000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.422160400000000,  0.468334420000000,  0.126993290000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.816433790000000,  0.643616290000000,  0.205252120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.183566210000000,  0.356383710000000,  0.705252120000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.643616290000000,  0.816433790000000,  0.794747880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.143616290000000,  0.683566210000000,  0.955252120000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.064962500000000,  0.337825170000000,  0.071434410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.162174830000000,  0.564962500000000,  0.321434410000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.837825170000000,  0.435037500000000,  0.821434410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.564962500000000,  0.162174830000000,  0.678565590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.435037500000000,  0.837825170000000,  0.178565590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.935037500000000,  0.662174830000000,  0.571434410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.337825170000000,  0.064962500000000,  0.928565590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.662174830000000,  0.935037500000000,  0.428565590000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.356383710000000,  0.183566210000000,  0.294747880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.316433790000000,  0.856383710000000,  0.544747880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.683566210000000,  0.143616290000000,  0.044747880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.856383710000000,  0.316433790000000,  0.455252120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.652427240000000,  0.599652320000000,  0.869350720000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.347572760000000,  0.400347680000000,  0.369350720000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.599652320000000,  0.652427240000000,  0.130649280000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.099652320000000,  0.847572760000000,  0.619350720000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.900347680000000,  0.152427240000000,  0.119350720000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.847572760000000,  0.099652320000000,  0.380649280000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.152427240000000,  0.900347680000000,  0.880649280000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.400347680000000,  0.347572760000000,  0.630649280000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Tb # 37    coordinates: [  0.647342340000000,  0.125713320000000,  0.864509480000000 ]    mass: 158.925350    reduced_to: 37  - symbol: Tb # 38    coordinates: [  0.352657660000000,  0.874286680000000,  0.364509480000000 ]    mass: 158.925350    reduced_to: 38  - symbol: Tb # 39    coordinates: [  0.125713320000000,  0.647342340000000,  0.135490520000000 ]    mass: 158.925350    reduced_to: 39  - symbol: Tb # 40    coordinates: [  0.625713320000000,  0.852657660000000,  0.614509480000000 ]    mass: 158.925350    reduced_to: 40  - symbol: Tb # 41    coordinates: [  0.374286680000000,  0.147342340000000,  0.114509480000000 ]    mass: 158.925350    reduced_to: 41  - symbol: Tb # 42    coordinates: [  0.852657660000000,  0.625713320000000,  0.385490520000000 ]    mass: 158.925350    reduced_to: 42  - symbol: Tb # 43    coordinates: [  0.147342340000000,  0.374286680000000,  0.885490520000000 ]    mass: 158.925350    reduced_to: 43  - symbol: Tb # 44    coordinates: [  0.874286680000000,  0.352657660000000,  0.635490520000000 ]    mass: 158.925350    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0601413100000000, -0.0316426000000000, -0.0337486800000000 ]  - [  -0.0002348700000000, -0.0002660800000000, -0.0001651500000000 ]  - [   0.0001793500000000,  0.0002655300000000,  0.0007232200000000 ]  - [   0.0001354700000000,  0.0000819000000000,  0.0006562100000000 ]  - [   0.0023385100000000,  0.0074585300000000, -0.0064902800000000 ]  - [  -0.0006068300000000,  0.0000546000000000,  0.0004810400000000 ]  - [   0.0072622800000000,  0.0082062500000000,  0.0076859900000000 ]  - [  -0.0000888500000000, -0.0000947200000000,  0.0001300300000000 ]  - [   0.0022115200000000,  0.0007554100000000, -0.0011878600000000 ]  - 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