# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b16292f-25bf-4ed9-a16f-701209c91fe8/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 Li2TiO3 / C2/c (15) / materials id 2931](https://mdr.nims.go.jp/datasets/84cbc4af-7ed1-4a34-8fea-a8d0f35bedbb)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.516975595000000,    -4.368088285000000,     0.001200500000000 ] # a  - [     2.516975595000000,     4.368088285000000,     0.001200500000000 ] # b  - [    -1.715403580000000,     0.000000000000000,     9.511612960000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.680589710000000,  0.840097550000000,  0.000382770000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.159902450000000,  0.319410290000000,  0.499617230000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.319410290000000,  0.159902450000000,  0.999617230000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.840097550000000,  0.680589710000000,  0.500382770000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.915920060000000,  0.084079940000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.084079940000000,  0.915920060000000,  0.250000000000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.768411440000000,  0.955272860000000,  0.366317140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.598510480000000,  0.122801100000000,  0.864221940000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.044727140000000,  0.231588560000000,  0.133682860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.231588560000000,  0.044727140000000,  0.633682860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.309144580000000,  0.477283320000000,  0.864161030000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.877198900000000,  0.401489520000000,  0.635778060000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.401489520000000,  0.877198900000000,  0.135778060000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.122801100000000,  0.598510480000000,  0.364221940000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.477283320000000,  0.309144580000000,  0.364161030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.522716680000000,  0.690855420000000,  0.635838970000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.690855420000000,  0.522716680000000,  0.135838970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.955272860000000,  0.768411440000000,  0.866317140000000 ]    mass: 15.999400  - symbol: Ti # 21    coordinates: [  0.582892100000000,  0.417107900000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 22    coordinates: [  0.749394490000000,  0.250605510000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 23    coordinates: [  0.250605510000000,  0.749394490000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 24    coordinates: [  0.417107900000000,  0.582892100000000,  0.250000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.198634025336650,    -0.114466550897563,     0.035823316151029 ] # a*  - [     0.198634025336650,     0.114466550897563,     0.035823316151029 ] # b*  - [    -0.000050140843287,     0.000000000000000,     0.105125596722969 ] # c*unit_cell:  lattice:  - [     5.033951190000000,     0.000000000000000,     0.002401000000000 ] # a  - [     0.000000000000000,     8.736176570000000,     0.000000000000000 ] # b  - [    -1.715403580000000,     0.000000000000000,     9.511612960000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.760343630000000,  0.079753920000000,  0.000382770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.239656370000000,  0.079753920000000,  0.499617230000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.739656370000000,  0.420246080000000,  0.999617230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.260343630000000,  0.420246080000000,  0.500382770000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.084079940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.415920060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.260343630000000,  0.579753920000000,  0.000382770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.739656370000000,  0.579753920000000,  0.499617230000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.239656370000000,  0.920246080000000,  0.999617230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.760343630000000,  0.920246080000000,  0.500382770000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.584079940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.915920060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.861842150000000,  0.093430710000000,  0.366317140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.860655790000000,  0.262145310000000,  0.864221940000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.138157850000000,  0.093430710000000,  0.133682860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.638157850000000,  0.406569290000000,  0.633682860000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.393213950000000,  0.084069370000000,  0.864161030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.139344210000000,  0.262145310000000,  0.635778060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.639344210000000,  0.237854690000000,  0.135778060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.360655790000000,  0.237854690000000,  0.364221940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.893213950000000,  0.415930630000000,  0.364161030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.606786050000000,  0.084069370000000,  0.635838970000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.106786050000000,  0.415930630000000,  0.135838970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.361842150000000,  0.406569290000000,  0.866317140000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.361842150000000,  0.593430710000000,  0.366317140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.360655790000000,  0.762145310000000,  0.864221940000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.638157850000000,  0.593430710000000,  0.133682860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.138157850000000,  0.906569290000000,  0.633682860000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.893213950000000,  0.584069370000000,  0.864161030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.639344210000000,  0.762145310000000,  0.635778060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.139344210000000,  0.737854690000000,  0.135778060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.860655790000000,  0.737854690000000,  0.364221940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.393213950000000,  0.915930630000000,  0.364161030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.106786050000000,  0.584069370000000,  0.635838970000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.606786050000000,  0.915930630000000,  0.135838970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.861842150000000,  0.906569290000000,  0.866317140000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.417107900000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.250605510000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.500000000000000,  0.249394490000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.500000000000000,  0.082892100000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 44  - symbol: Ti # 45    coordinates: [  0.500000000000000,  0.917107900000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 46    coordinates: [  0.500000000000000,  0.750605510000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 47    coordinates: [  0.000000000000000,  0.749394490000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 48    coordinates: [  0.000000000000000,  0.582892100000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 44supercell:  lattice:  - [    10.067902380000000,     0.000000000000000,     0.004802000000000 ] # a  - [     0.000000000000000,     8.736176570000000,     0.000000000000000 ] # b  - [    -1.715403580000000,     0.000000000000000,     9.511612960000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.380171815000000,  0.079753920000000,  0.000382770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.880171815000000,  0.079753920000000,  0.000382770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.119828185000000,  0.079753920000000,  0.499617230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.619828185000000,  0.079753920000000,  0.499617230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.369828185000000,  0.420246080000000,  0.999617230000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.869828185000000,  0.420246080000000,  0.999617230000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.130171815000000,  0.420246080000000,  0.500382770000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.630171815000000,  0.420246080000000,  0.500382770000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.125000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.625000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.084079940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.084079940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.250000000000000,  0.415920060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.415920060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.130171815000000,  0.579753920000000,  0.000382770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.630171815000000,  0.579753920000000,  0.000382770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.369828185000000,  0.579753920000000,  0.499617230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.869828185000000,  0.579753920000000,  0.499617230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 21    coordinates: [  0.119828185000000,  0.920246080000000,  0.999617230000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.619828185000000,  0.920246080000000,  0.999617230000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 23    coordinates: [  0.380171815000000,  0.920246080000000,  0.500382770000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.880171815000000,  0.920246080000000,  0.500382770000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 25    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.375000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 28    coordinates: [  0.875000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 29    coordinates: [  0.250000000000000,  0.584079940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 30    coordinates: [  0.750000000000000,  0.584079940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.915920060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.915920060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.430921075000000,  0.093430710000000,  0.366317140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.930921075000000,  0.093430710000000,  0.366317140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.430327895000000,  0.262145310000000,  0.864221940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.930327895000000,  0.262145310000000,  0.864221940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.069078925000000,  0.093430710000000,  0.133682860000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.569078925000000,  0.093430710000000,  0.133682860000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.319078925000000,  0.406569290000000,  0.633682860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.819078925000000,  0.406569290000000,  0.633682860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.196606975000000,  0.084069370000000,  0.864161030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.696606975000000,  0.084069370000000,  0.864161030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.069672105000000,  0.262145310000000,  0.635778060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.569672105000000,  0.262145310000000,  0.635778060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.319672105000000,  0.237854690000000,  0.135778060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.819672105000000,  0.237854690000000,  0.135778060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.180327895000000,  0.237854690000000,  0.364221940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.680327895000000,  0.237854690000000,  0.364221940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.446606975000000,  0.415930630000000,  0.364161030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.946606975000000,  0.415930630000000,  0.364161030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.303393025000000,  0.084069370000000,  0.635838970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.803393025000000,  0.084069370000000,  0.635838970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.053393025000000,  0.415930630000000,  0.135838970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.553393025000000,  0.415930630000000,  0.135838970000000 ]    mass: 15.999400    reduced_to: 53  - 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