# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/079dce37-7f3d-48c0-8579-259aa685641d/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 Li15Ti11Nb5O42 / P3 (143) / materials id 767393](https://mdr.nims.go.jp/datasets/b96af451-9071-4efb-8374-3c099b81ac67)

## 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: "P3"  number: 143  Hall_symbol: "P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.079773380000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.539886680000000,     4.399212790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.686649699999997 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.802427700000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.943686960000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.735579110000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.555481550000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.446381580000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.280884370000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.219153060000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.053026150000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.130037700000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.625755060000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.306338840000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.692705400000000 ]    mass: 6.941000  - symbol: Li # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.193267580000000 ]    mass: 6.941000  - symbol: Li # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.370067300000000 ]    mass: 6.941000  - symbol: Li # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.875911590000000 ]    mass: 6.941000  - symbol: Ti # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.919675560000000 ]    mass: 47.867000  - symbol: Ti # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.009843290000000 ]    mass: 47.867000  - symbol: Ti # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.511065730000000 ]    mass: 47.867000  - symbol: Ti # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.420882020000000 ]    mass: 47.867000  - symbol: Ti # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.714268980000000 ]    mass: 47.867000  - symbol: Ti # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.217343770000000 ]    mass: 47.867000  - symbol: Ti # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.282402280000000 ]    mass: 47.867000  - symbol: Ti # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.490271250000000 ]    mass: 47.867000  - symbol: Ti # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.580211480000000 ]    mass: 47.867000  - symbol: Ti # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.989148830000000 ]    mass: 47.867000  - symbol: Ti # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.079055300000000 ]    mass: 47.867000  - symbol: Nb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.854299970000000 ]    mass: 92.906380  - symbol: Nb # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.645283020000000 ]    mass: 92.906380  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.357097540000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.142748430000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.783222930000000 ]    mass: 92.906380  - symbol: O  # 32    coordinates: [  0.378058990000000,  0.372347560000000,  0.749605000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.326428290000000,  0.292761850000000,  0.893503440000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.336387530000000,  0.283445710000000,  0.179311140000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.387485310000000,  0.363804060000000,  0.466586660000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.640216760000000,  0.640189030000000,  0.250197180000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.329895990000000,  0.030597470000000,  0.394547830000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.338176580000000,  0.045037870000000,  0.679567080000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.635359810000000,  0.612113360000000,  0.965270930000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.700701480000000,  0.670104010000000,  0.394547830000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.706861290000000,  0.661823420000000,  0.679567080000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.387886640000000,  0.023246440000000,  0.965270930000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.636195940000000,  0.023681250000000,  0.466586660000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.947058190000000,  0.663612470000000,  0.179311140000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.966333560000000,  0.673571710000000,  0.893503440000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.976318750000000,  0.612514690000000,  0.466586660000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.716554290000000,  0.052941810000000,  0.179311140000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.707238150000000,  0.033666440000000,  0.893503440000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.994288560000000,  0.621941010000000,  0.749605000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.033351430000000,  0.704534110000000,  0.607152830000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.052574820000000,  0.716199120000000,  0.321064760000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.023438810000000,  0.635468710000000,  0.034022160000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.976753560000000,  0.364640190000000,  0.965270930000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.954962130000000,  0.293138710000000,  0.679567080000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.969402530000000,  0.299298520000000,  0.394547830000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.999972260000000,  0.359783240000000,  0.250197180000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.299701450000000,  0.969168400000000,  0.105965970000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.304549160000000,  0.963245960000000,  0.822006490000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.023218530000000,  0.387988870000000,  0.535294680000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.030831600000000,  0.330533050000000,  0.105965970000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.359810970000000,  0.000027740000000,  0.250197180000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.036754040000000,  0.341303190000000,  0.822006490000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.364770350000000,  0.976781470000000,  0.535294680000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.612029880000000,  0.976561190000000,  0.034022160000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.283800880000000,  0.336375700000000,  0.321064760000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.627652440000000,  0.005711440000000,  0.749605000000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.295465890000000,  0.328817310000000,  0.607152830000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.364531290000000,  0.387970120000000,  0.034022160000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.663624300000000,  0.947425180000000,  0.321064760000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.671182690000000,  0.966648570000000,  0.607152830000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.612011130000000,  0.635229650000000,  0.535294680000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.658696810000000,  0.695450840000000,  0.822006490000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.669466950000000,  0.700298550000000,  0.105965970000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.196859175858858,     0.113656697792900,     0.000000000000000 ] # a*  - [     0.000000000447487,     0.227313396480775,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.030593530055177 ] # c*unit_cell:  lattice:  - [     5.079773380000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.539886680000000,     4.399212790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.686649699999997 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.802427700000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.943686960000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.735579110000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.555481550000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.446381580000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.280884370000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.219153060000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.053026150000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.130037700000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.625755060000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.306338840000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.692705400000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.193267580000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.370067300000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.875911590000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Ti # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.919675560000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.009843290000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.511065730000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.420882020000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.714268980000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.217343770000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.282402280000000 ]    mass: 47.867000    reduced_to: 22  - symbol: Ti # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.490271250000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.580211480000000 ]    mass: 47.867000    reduced_to: 24  - symbol: Ti # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.989148830000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.079055300000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Nb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.854299970000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.645283020000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.357097540000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.142748430000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.783222930000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.378058990000000,  0.372347560000000,  0.749605000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.326428290000000,  0.292761850000000,  0.893503440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.336387530000000,  0.283445710000000,  0.179311140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.387485310000000,  0.363804060000000,  0.466586660000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.640216760000000,  0.640189030000000,  0.250197180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.329895990000000,  0.030597470000000,  0.394547830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.338176580000000,  0.045037870000000,  0.679567080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.635359810000000,  0.612113360000000,  0.965270930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.700701480000000,  0.670104010000000,  0.394547830000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.706861290000000,  0.661823420000000,  0.679567080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.387886640000000,  0.023246440000000,  0.965270930000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.636195940000000,  0.023681250000000,  0.466586660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.947058190000000,  0.663612470000000,  0.179311140000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.966333560000000,  0.673571710000000,  0.893503440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.976318750000000,  0.612514690000000,  0.466586660000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.716554290000000,  0.052941810000000,  0.179311140000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.707238150000000,  0.033666440000000,  0.893503440000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.994288560000000,  0.621941010000000,  0.749605000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.033351430000000,  0.704534110000000,  0.607152830000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.052574820000000,  0.716199120000000,  0.321064760000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.023438810000000,  0.635468710000000,  0.034022160000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.976753560000000,  0.364640190000000,  0.965270930000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.954962130000000,  0.293138710000000,  0.679567080000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.969402530000000,  0.299298520000000,  0.394547830000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.999972260000000,  0.359783240000000,  0.250197180000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.299701450000000,  0.969168400000000,  0.105965970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.304549160000000,  0.963245960000000,  0.822006490000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.023218530000000,  0.387988870000000,  0.535294680000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.030831600000000,  0.330533050000000,  0.105965970000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.359810970000000,  0.000027740000000,  0.250197180000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.036754040000000,  0.341303190000000,  0.822006490000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.364770350000000,  0.976781470000000,  0.535294680000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.612029880000000,  0.976561190000000,  0.034022160000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.283800880000000,  0.336375700000000,  0.321064760000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.627652440000000,  0.005711440000000,  0.749605000000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.295465890000000,  0.328817310000000,  0.607152830000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.364531290000000,  0.387970120000000,  0.034022160000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.663624300000000,  0.947425180000000,  0.321064760000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.671182690000000,  0.966648570000000,  0.607152830000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.612011130000000,  0.635229650000000,  0.535294680000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.658696810000000,  0.695450840000000,  0.822006490000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.669466950000000,  0.700298550000000,  0.105965970000000 ]    mass: 15.999400    reduced_to: 73supercell:  lattice:  - [     5.079773380000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.539886680000000,     4.399212790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.686649699999997 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.802427700000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.943686960000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.735579110000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.555481550000000 ]    mass: 6.941000    reduced_to: 4  - 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