# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8475ccfe-d883-4476-87c7-cb1651017ef8/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 Li3GaGeO5 / Pna2_1 (33) / materials id 17685](https://mdr.nims.go.jp/datasets/f6fced7c-0e57-4d2f-aef7-0932a629314f)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.453508960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.807718980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.928345670000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.824375410000000,  0.403219900000000,  0.493554190000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.175624590000000,  0.596780100000000,  0.993554190000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.675624590000000,  0.903219900000000,  0.993554190000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.324375410000000,  0.096780100000000,  0.493554190000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.338581250000000,  0.504292180000000,  0.496217960000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.661418750000000,  0.495707820000000,  0.996217960000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.161418750000000,  0.004292180000000,  0.996217960000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.838581250000000,  0.995707820000000,  0.496217960000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.329941040000000,  0.697128350000000,  0.493473480000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.670058960000000,  0.302871650000000,  0.993473480000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.170058960000000,  0.197128350000000,  0.993473480000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.829941040000000,  0.802871650000000,  0.493473480000000 ]    mass: 6.941000  - symbol: O  # 13    coordinates: [  0.653110260000000,  0.295122730000000,  0.595469420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.321572670000000,  0.894891620000000,  0.133129650000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.821572670000000,  0.605108380000000,  0.133129650000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.678427330000000,  0.105108380000000,  0.633129650000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.820969330000000,  0.007982280000000,  0.102644290000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.179030670000000,  0.992017720000000,  0.602644290000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.679030670000000,  0.507982280000000,  0.602644290000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.320969330000000,  0.492017720000000,  0.102644290000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.357167360000000,  0.102128810000000,  0.101005610000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.642832640000000,  0.897871190000000,  0.601005610000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.142832640000000,  0.602128810000000,  0.601005610000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.857167360000000,  0.397871190000000,  0.101005610000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.817372820000000,  0.191618620000000,  0.113490960000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.182627180000000,  0.808381380000000,  0.613490960000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.682627180000000,  0.691618620000000,  0.613490960000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.317372820000000,  0.308381380000000,  0.113490960000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.846889740000000,  0.795122730000000,  0.095469420000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.153110260000000,  0.204877270000000,  0.595469420000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.178427330000000,  0.394891620000000,  0.633129650000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.346889740000000,  0.704877270000000,  0.095469420000000 ]    mass: 15.999400  - symbol: Ga # 33    coordinates: [  0.829571770000000,  0.200834900000000,  0.492528230000000 ]    mass: 69.723000  - symbol: Ga # 34    coordinates: [  0.170428230000000,  0.799165100000000,  0.992528230000000 ]    mass: 69.723000  - symbol: Ga # 35    coordinates: [  0.670428230000000,  0.700834900000000,  0.992528230000000 ]    mass: 69.723000  - symbol: Ga # 36    coordinates: [  0.329571770000000,  0.299165100000000,  0.492528230000000 ]    mass: 69.723000  - symbol: Ge # 37    coordinates: [  0.660406100000000,  0.096389000000000,  0.998486170000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.339593900000000,  0.903611000000000,  0.498486170000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.839593900000000,  0.596389000000000,  0.498486170000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.160406100000000,  0.403611000000000,  0.998486170000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.183368177687930,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.063260233893657,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.202907845139036 ] # c*unit_cell:  lattice:  - [     5.453508960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.807718980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.928345670000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.824375410000000,  0.403219900000000,  0.493554190000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.175624590000000,  0.596780100000000,  0.993554190000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.675624590000000,  0.903219900000000,  0.993554190000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.324375410000000,  0.096780100000000,  0.493554190000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.338581250000000,  0.504292180000000,  0.496217960000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.661418750000000,  0.495707820000000,  0.996217960000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.161418750000000,  0.004292180000000,  0.996217960000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.838581250000000,  0.995707820000000,  0.496217960000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.329941040000000,  0.697128350000000,  0.493473480000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.670058960000000,  0.302871650000000,  0.993473480000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.170058960000000,  0.197128350000000,  0.993473480000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.829941040000000,  0.802871650000000,  0.493473480000000 ]    mass: 6.941000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.653110260000000,  0.295122730000000,  0.595469420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.321572670000000,  0.894891620000000,  0.133129650000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.821572670000000,  0.605108380000000,  0.133129650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.678427330000000,  0.105108380000000,  0.633129650000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.820969330000000,  0.007982280000000,  0.102644290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.179030670000000,  0.992017720000000,  0.602644290000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.679030670000000,  0.507982280000000,  0.602644290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.320969330000000,  0.492017720000000,  0.102644290000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.357167360000000,  0.102128810000000,  0.101005610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.642832640000000,  0.897871190000000,  0.601005610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.142832640000000,  0.602128810000000,  0.601005610000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.857167360000000,  0.397871190000000,  0.101005610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.817372820000000,  0.191618620000000,  0.113490960000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.182627180000000,  0.808381380000000,  0.613490960000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.682627180000000,  0.691618620000000,  0.613490960000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.317372820000000,  0.308381380000000,  0.113490960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.846889740000000,  0.795122730000000,  0.095469420000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.153110260000000,  0.204877270000000,  0.595469420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.178427330000000,  0.394891620000000,  0.633129650000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.346889740000000,  0.704877270000000,  0.095469420000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Ga # 33    coordinates: [  0.829571770000000,  0.200834900000000,  0.492528230000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.170428230000000,  0.799165100000000,  0.992528230000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.670428230000000,  0.700834900000000,  0.992528230000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.329571770000000,  0.299165100000000,  0.492528230000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.660406100000000,  0.096389000000000,  0.998486170000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.339593900000000,  0.903611000000000,  0.498486170000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.839593900000000,  0.596389000000000,  0.498486170000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.160406100000000,  0.403611000000000,  0.998486170000000 ]    mass: 72.640000    reduced_to: 40supercell:  lattice:  - [     5.453508960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.807718980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.856691339999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.824375410000000,  0.403219900000000,  0.246777095000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.824375410000000,  0.403219900000000,  0.746777095000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.175624590000000,  0.596780100000000,  0.496777095000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.175624590000000,  0.596780100000000,  0.996777095000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.675624590000000,  0.903219900000000,  0.496777095000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.675624590000000,  0.903219900000000,  0.996777095000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.324375410000000,  0.096780100000000,  0.246777095000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.324375410000000,  0.096780100000000,  0.746777095000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.338581250000000,  0.504292180000000,  0.248108980000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.338581250000000,  0.504292180000000,  0.748108980000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.661418750000000,  0.495707820000000,  0.498108980000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.661418750000000,  0.495707820000000,  0.998108980000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.161418750000000,  0.004292180000000,  0.498108980000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.161418750000000,  0.004292180000000,  0.998108980000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.838581250000000,  0.995707820000000,  0.248108980000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.838581250000000,  0.995707820000000,  0.748108980000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.329941040000000,  0.697128350000000,  0.246736740000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.329941040000000,  0.697128350000000,  0.746736740000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.670058960000000,  0.302871650000000,  0.496736740000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.670058960000000,  0.302871650000000,  0.996736740000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.170058960000000,  0.197128350000000,  0.496736740000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.170058960000000,  0.197128350000000,  0.996736740000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.829941040000000,  0.802871650000000,  0.246736740000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.829941040000000,  0.802871650000000,  0.746736740000000 ]    mass: 6.941000    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.653110260000000,  0.295122730000000,  0.297734710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.653110260000000,  0.295122730000000,  0.797734710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.321572670000000,  0.894891620000000,  0.066564825000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.321572670000000,  0.894891620000000,  0.566564825000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.821572670000000,  0.605108380000000,  0.066564825000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.821572670000000,  0.605108380000000,  0.566564825000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.678427330000000,  0.105108380000000,  0.316564825000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.678427330000000,  0.105108380000000,  0.816564825000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.820969330000000,  0.007982280000000,  0.051322145000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.820969330000000,  0.007982280000000,  0.551322145000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.179030670000000,  0.992017720000000,  0.301322145000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.179030670000000,  0.992017720000000,  0.801322145000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.679030670000000,  0.507982280000000,  0.301322145000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.679030670000000,  0.507982280000000,  0.801322145000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.320969330000000,  0.492017720000000,  0.051322145000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.320969330000000,  0.492017720000000,  0.551322145000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.357167360000000,  0.102128810000000,  0.050502805000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.357167360000000,  0.102128810000000,  0.550502805000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.642832640000000,  0.897871190000000,  0.300502805000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.642832640000000,  0.897871190000000,  0.800502805000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.142832640000000,  0.602128810000000,  0.300502805000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.142832640000000,  0.602128810000000,  0.800502805000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.857167360000000,  0.397871190000000,  0.050502805000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.857167360000000,  0.397871190000000,  0.550502805000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.817372820000000,  0.191618620000000,  0.056745480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.817372820000000,  0.191618620000000,  0.556745480000000 ]    mass: 15.999400    reduced_to: 49  - 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