# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e08db4a-1891-44b4-8f08-4301e743377b/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 / C2/c (15) / materials id 760701](https://mdr.nims.go.jp/datasets/40c0af6c-71b5-4157-98b7-0fe5f23d3f47)

## 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:  - [     2.821215805000000,    -4.383130035000000,     0.011916140000000 ] # a  - [     2.821215805000000,     4.383130035000000,     0.011916140000000 ] # b  - [    -0.590381190000000,     0.000000000000000,     9.811762150000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.368721920000000,  0.631278080000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.253890190000000,  0.746109810000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.746109810000000,  0.253890190000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.631278080000000,  0.368721920000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Nb # 5    coordinates: [  0.176935120000000,  0.322286460000000,  0.511314890000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.677713540000000,  0.823064880000000,  0.988685110000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.823064880000000,  0.677713540000000,  0.488685110000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.322286460000000,  0.176935120000000,  0.011314890000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.840547550000000,  0.003338810000000,  0.399618010000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.996661190000000,  0.159452450000000,  0.100381990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.394331910000000,  0.485523770000000,  0.881440510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.514476230000000,  0.605668090000000,  0.618559490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.945309890000000,  0.445990290000000,  0.626440400000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.054690110000000,  0.554009710000000,  0.373559600000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.445990290000000,  0.945309890000000,  0.126440400000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.554009710000000,  0.054690110000000,  0.873559600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.003338810000000,  0.840547550000000,  0.899618010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.159452450000000,  0.996661190000000,  0.600381990000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.485523770000000,  0.394331910000000,  0.381440510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.605668090000000,  0.514476230000000,  0.118559490000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.177183524195231,    -0.114073731786969,     0.010661267391482 ] # a*  - [     0.177183524195231,     0.114073731786969,     0.010661267391482 ] # b*  - [    -0.000430369926977,     0.000000000000000,     0.101892596090945 ] # c*unit_cell:  lattice:  - [     5.642431610000000,     0.000000000000000,     0.023832280000000 ] # a  - [     0.000000000000000,     8.766260070000000,     0.000000000000000 ] # b  - [    -0.590381190000000,     0.000000000000000,     9.811762150000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.131278080000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.246109810000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.753890190000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.868721920000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.631278080000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.746109810000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.253890190000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.368721920000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Nb # 9    coordinates: [  0.249610790000000,  0.072675670000000,  0.511314890000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.250389210000000,  0.572675670000000,  0.988685110000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.250389210000000,  0.427324330000000,  0.488685110000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.249610790000000,  0.927324330000000,  0.011314890000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.749610790000000,  0.572675670000000,  0.511314890000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 14    coordinates: [  0.750389210000000,  0.072675670000000,  0.988685110000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 15    coordinates: [  0.750389210000000,  0.927324330000000,  0.488685110000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 16    coordinates: [  0.749610790000000,  0.427324330000000,  0.011314890000000 ]    mass: 92.906380    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.921943180000000,  0.081395630000000,  0.399618010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.078056820000000,  0.081395630000000,  0.100381990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.439927840000000,  0.045595930000000,  0.881440510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.560072160000000,  0.045595930000000,  0.618559490000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.195650090000000,  0.250340200000000,  0.626440400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.304349910000000,  0.249659800000000,  0.373559600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.195650090000000,  0.749659800000000,  0.126440400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.304349910000000,  0.750340200000000,  0.873559600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.921943180000000,  0.918604370000000,  0.899618010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.078056820000000,  0.918604370000000,  0.600381990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.439927840000000,  0.954404070000000,  0.381440510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.560072160000000,  0.954404070000000,  0.118559490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.421943180000000,  0.581395630000000,  0.399618010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.578056820000000,  0.581395630000000,  0.100381990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.939927840000000,  0.545595930000000,  0.881440510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.060072160000000,  0.545595930000000,  0.618559490000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.695650090000000,  0.750340200000000,  0.626440400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.804349910000000,  0.749659800000000,  0.373559600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.695650090000000,  0.249659800000000,  0.126440400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.804349910000000,  0.250340200000000,  0.873559600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.421943180000000,  0.418604370000000,  0.899618010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.578056820000000,  0.418604370000000,  0.600381990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.939927840000000,  0.454404070000000,  0.381440510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.060072160000000,  0.454404070000000,  0.118559490000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    11.284863220000000,     0.000000000000000,     0.047664560000000 ] # a  - [     0.000000000000000,     8.766260070000000,     0.000000000000000 ] # b  - [    -0.590381190000000,     0.000000000000000,     9.811762150000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.131278080000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.131278080000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.246109810000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.246109810000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.753890190000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.753890190000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.868721920000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.868721920000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.631278080000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.631278080000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.746109810000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.746109810000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.253890190000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.253890190000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.368721920000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.368721920000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Nb # 17    coordinates: [  0.124805395000000,  0.072675670000000,  0.511314890000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.624805395000000,  0.072675670000000,  0.511314890000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.125194605000000,  0.572675670000000,  0.988685110000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.625194605000000,  0.572675670000000,  0.988685110000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.125194605000000,  0.427324330000000,  0.488685110000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.625194605000000,  0.427324330000000,  0.488685110000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.124805395000000,  0.927324330000000,  0.011314890000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.624805395000000,  0.927324330000000,  0.011314890000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.374805395000000,  0.572675670000000,  0.511314890000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 26    coordinates: [  0.874805395000000,  0.572675670000000,  0.511314890000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 27    coordinates: [  0.375194605000000,  0.072675670000000,  0.988685110000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 28    coordinates: [  0.875194605000000,  0.072675670000000,  0.988685110000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 29    coordinates: [  0.375194605000000,  0.927324330000000,  0.488685110000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 30    coordinates: [  0.875194605000000,  0.927324330000000,  0.488685110000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 31    coordinates: [  0.374805395000000,  0.427324330000000,  0.011314890000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 32    coordinates: [  0.874805395000000,  0.427324330000000,  0.011314890000000 ]    mass: 92.906380    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.460971590000000,  0.081395630000000,  0.399618010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.960971590000000,  0.081395630000000,  0.399618010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.039028410000000,  0.081395630000000,  0.100381990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.539028410000000,  0.081395630000000,  0.100381990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.219963920000000,  0.045595930000000,  0.881440510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.719963920000000,  0.045595930000000,  0.881440510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.280036080000000,  0.045595930000000,  0.618559490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.780036080000000,  0.045595930000000,  0.618559490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.097825045000000,  0.250340200000000,  0.626440400000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.597825045000000,  0.250340200000000,  0.626440400000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.152174955000000,  0.249659800000000,  0.373559600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.652174955000000,  0.249659800000000,  0.373559600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.097825045000000,  0.749659800000000,  0.126440400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.597825045000000,  0.749659800000000,  0.126440400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.152174955000000,  0.750340200000000,  0.873559600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.652174955000000,  0.750340200000000,  0.873559600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.460971590000000,  0.918604370000000,  0.899618010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.960971590000000,  0.918604370000000,  0.899618010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.039028410000000,  0.918604370000000,  0.600381990000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.539028410000000,  0.918604370000000,  0.600381990000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.219963920000000,  0.954404070000000,  0.381440510000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.719963920000000,  0.954404070000000,  0.381440510000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.280036080000000,  0.954404070000000,  0.118559490000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.780036080000000,  0.954404070000000,  0.118559490000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.210971590000000,  0.581395630000000,  0.399618010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.710971590000000,  0.581395630000000,  0.399618010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.289028410000000,  0.581395630000000,  0.100381990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.789028410000000,  0.581395630000000,  0.100381990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.469963920000000,  0.545595930000000,  0.881440510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.969963920000000,  0.545595930000000,  0.881440510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.030036080000000,  0.545595930000000,  0.618559490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.530036080000000,  0.545595930000000,  0.618559490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.347825045000000,  0.750340200000000,  0.626440400000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.847825045000000,  0.750340200000000,  0.626440400000000 ]    mass: 15.999400    reduced_to: 41  - 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