# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ab8eede-919d-440c-ac1c-b2ff85ac9132/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 La2TiO5 / Pnma (62) / materials id 18051](https://mdr.nims.go.jp/datasets/7e39114f-5193-49f3-93bd-f423a9e73df2)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.955700940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.898652060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.350782120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.962715140000000,  0.250000000000000,  0.828917530000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.037284860000000,  0.750000000000000,  0.171082470000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.462715140000000,  0.250000000000000,  0.671082470000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.537284860000000,  0.750000000000000,  0.328917530000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.718820150000000,  0.250000000000000,  0.728653050000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.281179850000000,  0.750000000000000,  0.271346950000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.218820150000000,  0.250000000000000,  0.771346950000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.781179850000000,  0.750000000000000,  0.228653050000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.759763120000000,  0.750000000000000,  0.876211960000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.240236880000000,  0.250000000000000,  0.123788040000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.259763120000000,  0.750000000000000,  0.623788040000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.740236880000000,  0.250000000000000,  0.376211960000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.508618210000000,  0.250000000000000,  0.101380280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.491381790000000,  0.750000000000000,  0.898619720000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.008618210000000,  0.250000000000000,  0.398619720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.991381790000000,  0.750000000000000,  0.601380280000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.773550320000000,  0.250000000000000,  0.035360330000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.226449680000000,  0.750000000000000,  0.964639670000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.273550320000000,  0.250000000000000,  0.464639670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.726449680000000,  0.750000000000000,  0.535360330000000 ]    mass: 15.999400  - symbol: Ti # 21    coordinates: [  0.806291200000000,  0.250000000000000,  0.872451640000000 ]    mass: 47.867000  - symbol: Ti # 22    coordinates: [  0.193708800000000,  0.750000000000000,  0.127548360000000 ]    mass: 47.867000  - symbol: Ti # 23    coordinates: [  0.306291200000000,  0.250000000000000,  0.627548360000000 ]    mass: 47.867000  - symbol: Ti # 24    coordinates: [  0.693708800000000,  0.750000000000000,  0.372451640000000 ]    mass: 47.867000  - symbol: La # 25    coordinates: [  0.596353150000000,  0.750000000000000,  0.716466110000000 ]    mass: 138.905470  - symbol: La # 26    coordinates: [  0.403646850000000,  0.250000000000000,  0.283533890000000 ]    mass: 138.905470  - symbol: La # 27    coordinates: [  0.096353150000000,  0.750000000000000,  0.783533890000000 ]    mass: 138.905470  - symbol: La # 28    coordinates: [  0.903646850000000,  0.250000000000000,  0.216466110000000 ]    mass: 138.905470  - symbol: La # 29    coordinates: [  0.863973320000000,  0.250000000000000,  0.561124010000000 ]    mass: 138.905470  - symbol: La # 30    coordinates: [  0.136026680000000,  0.750000000000000,  0.438875990000000 ]    mass: 138.905470  - symbol: La # 31    coordinates: [  0.363973320000000,  0.250000000000000,  0.938875990000000 ]    mass: 138.905470  - symbol: La # 32    coordinates: [  0.636026680000000,  0.750000000000000,  0.061124010000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.091276679189821,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.256498909010105,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.088099655990930 ] # c*unit_cell:  lattice:  - [    10.955700940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.898652060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.350782120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.962715140000000,  0.250000000000000,  0.828917530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.037284860000000,  0.750000000000000,  0.171082470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.462715140000000,  0.250000000000000,  0.671082470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.537284860000000,  0.750000000000000,  0.328917530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.718820150000000,  0.250000000000000,  0.728653050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.281179850000000,  0.750000000000000,  0.271346950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.218820150000000,  0.250000000000000,  0.771346950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.781179850000000,  0.750000000000000,  0.228653050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.759763120000000,  0.750000000000000,  0.876211960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.240236880000000,  0.250000000000000,  0.123788040000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.259763120000000,  0.750000000000000,  0.623788040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.740236880000000,  0.250000000000000,  0.376211960000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.508618210000000,  0.250000000000000,  0.101380280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.491381790000000,  0.750000000000000,  0.898619720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.008618210000000,  0.250000000000000,  0.398619720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.991381790000000,  0.750000000000000,  0.601380280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.773550320000000,  0.250000000000000,  0.035360330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.226449680000000,  0.750000000000000,  0.964639670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.273550320000000,  0.250000000000000,  0.464639670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.726449680000000,  0.750000000000000,  0.535360330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Ti # 21    coordinates: [  0.806291200000000,  0.250000000000000,  0.872451640000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.193708800000000,  0.750000000000000,  0.127548360000000 ]    mass: 47.867000    reduced_to: 22  - symbol: Ti # 23    coordinates: [  0.306291200000000,  0.250000000000000,  0.627548360000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.693708800000000,  0.750000000000000,  0.372451640000000 ]    mass: 47.867000    reduced_to: 24  - symbol: La # 25    coordinates: [  0.596353150000000,  0.750000000000000,  0.716466110000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.403646850000000,  0.250000000000000,  0.283533890000000 ]    mass: 138.905470    reduced_to: 26  - symbol: La # 27    coordinates: [  0.096353150000000,  0.750000000000000,  0.783533890000000 ]    mass: 138.905470    reduced_to: 27  - symbol: La # 28    coordinates: [  0.903646850000000,  0.250000000000000,  0.216466110000000 ]    mass: 138.905470    reduced_to: 28  - symbol: La # 29    coordinates: [  0.863973320000000,  0.250000000000000,  0.561124010000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 30    coordinates: [  0.136026680000000,  0.750000000000000,  0.438875990000000 ]    mass: 138.905470    reduced_to: 30  - symbol: La # 31    coordinates: [  0.363973320000000,  0.250000000000000,  0.938875990000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 32    coordinates: [  0.636026680000000,  0.750000000000000,  0.061124010000000 ]    mass: 138.905470    reduced_to: 32supercell:  lattice:  - [    10.955700940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.695956180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.350782120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.962715140000000,  0.083333333333333,  0.828917530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.962715140000000,  0.416666666666667,  0.828917530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.962715140000000,  0.750000000000000,  0.828917530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.037284860000000,  0.250000000000000,  0.171082470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.037284860000000,  0.583333333333333,  0.171082470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.037284860000000,  0.916666666666667,  0.171082470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.462715140000000,  0.083333333333333,  0.671082470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.462715140000000,  0.416666666666667,  0.671082470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.462715140000000,  0.750000000000000,  0.671082470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.537284860000000,  0.250000000000000,  0.328917530000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.537284860000000,  0.583333333333333,  0.328917530000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.537284860000000,  0.916666666666667,  0.328917530000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.718820150000000,  0.083333333333333,  0.728653050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.718820150000000,  0.416666666666667,  0.728653050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.718820150000000,  0.750000000000000,  0.728653050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.281179850000000,  0.250000000000000,  0.271346950000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.281179850000000,  0.583333333333333,  0.271346950000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.281179850000000,  0.916666666666667,  0.271346950000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.218820150000000,  0.083333333333333,  0.771346950000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.218820150000000,  0.416666666666667,  0.771346950000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.218820150000000,  0.750000000000000,  0.771346950000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.781179850000000,  0.250000000000000,  0.228653050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.781179850000000,  0.583333333333333,  0.228653050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.781179850000000,  0.916666666666667,  0.228653050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.759763120000000,  0.250000000000000,  0.876211960000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.759763120000000,  0.583333333333333,  0.876211960000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.759763120000000,  0.916666666666667,  0.876211960000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.240236880000000,  0.083333333333333,  0.123788040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.240236880000000,  0.416666666666667,  0.123788040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.240236880000000,  0.750000000000000,  0.123788040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.259763120000000,  0.250000000000000,  0.623788040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.259763120000000,  0.583333333333333,  0.623788040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.259763120000000,  0.916666666666667,  0.623788040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.740236880000000,  0.083333333333333,  0.376211960000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.740236880000000,  0.416666666666667,  0.376211960000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.740236880000000,  0.750000000000000,  0.376211960000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.508618210000000,  0.083333333333333,  0.101380280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.508618210000000,  0.416666666666667,  0.101380280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.508618210000000,  0.750000000000000,  0.101380280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.491381790000000,  0.250000000000000,  0.898619720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.491381790000000,  0.583333333333333,  0.898619720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.491381790000000,  0.916666666666667,  0.898619720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.008618210000000,  0.083333333333333,  0.398619720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.008618210000000,  0.416666666666667,  0.398619720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.008618210000000,  0.750000000000000,  0.398619720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.991381790000000,  0.250000000000000,  0.601380280000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.991381790000000,  0.583333333333333,  0.601380280000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.991381790000000,  0.916666666666667,  0.601380280000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.773550320000000,  0.083333333333333,  0.035360330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.773550320000000,  0.416666666666667,  0.035360330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.773550320000000,  0.750000000000000,  0.035360330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.226449680000000,  0.250000000000000,  0.964639670000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.226449680000000,  0.583333333333333,  0.964639670000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.226449680000000,  0.916666666666667,  0.964639670000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.273550320000000,  0.083333333333333,  0.464639670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.273550320000000,  0.416666666666667,  0.464639670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.273550320000000,  0.750000000000000,  0.464639670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.726449680000000,  0.250000000000000,  0.535360330000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.726449680000000,  0.583333333333333,  0.535360330000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.726449680000000,  0.916666666666667,  0.535360330000000 ]    mass: 15.999400    reduced_to: 58  - symbol: Ti # 61    coordinates: [  0.806291200000000,  0.083333333333333,  0.872451640000000 ]    mass: 47.867000    reduced_to: 61  - symbol: Ti # 62    coordinates: [  0.806291200000000,  0.416666666666667,  0.872451640000000 ]    mass: 47.867000    reduced_to: 61  - symbol: Ti # 63    coordinates: [  0.806291200000000,  0.750000000000000,  0.872451640000000 ]    mass: 47.867000    reduced_to: 61  - symbol: Ti # 64    coordinates: [  0.193708800000000,  0.250000000000000,  0.127548360000000 ]    mass: 47.867000    reduced_to: 64  - symbol: Ti # 65    coordinates: [  0.193708800000000,  0.583333333333333,  0.127548360000000 ]    mass: 47.867000    reduced_to: 64  - 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