# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15b386b5-31c9-4d60-8037-f02ced7f4fa4/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 LiTa3O8 / C2/c (15) / materials id 7638](https://mdr.nims.go.jp/datasets/7d418086-65fb-46d4-b001-cd371094dc4b)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.707456980000000,    -5.772790345000000,     0.008677355000000 ] # a  - [     4.707456980000000,     5.772790345000000,     0.008677355000000 ] # b  - [    -0.084351730000000,     0.000000000000000,     5.044572330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.841503390000000,  0.158496610000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.158496610000000,  0.841503390000000,  0.250000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.313872780000000,  0.919604180000000,  0.604550770000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.080395820000000,  0.686127220000000,  0.895449230000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.686127220000000,  0.080395820000000,  0.395449230000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.919604180000000,  0.313872780000000,  0.104550770000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.904681630000000,  0.805133430000000,  0.434437010000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.194866570000000,  0.095318370000000,  0.065562990000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.095318370000000,  0.194866570000000,  0.565562990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.805133430000000,  0.904681630000000,  0.934437010000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.206396860000000,  0.561837900000000,  0.423748490000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.438162100000000,  0.793603140000000,  0.076251510000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.793603140000000,  0.438162100000000,  0.576251510000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.561837900000000,  0.206396860000000,  0.923748490000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.696134480000000,  0.570581500000000,  0.083100130000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.429418500000000,  0.303865520000000,  0.416899870000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.303865520000000,  0.429418500000000,  0.916899870000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.570581500000000,  0.696134480000000,  0.583100130000000 ]    mass: 15.999400  - symbol: Ta # 19    coordinates: [  0.329724940000000,  0.670275060000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.670275060000000,  0.329724940000000,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.326712950000000,  0.155460210000000,  0.745912490000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.844539790000000,  0.673287050000000,  0.754087510000000 ]    mass: 180.947880  - symbol: Ta # 23    coordinates: [  0.673287050000000,  0.844539790000000,  0.254087510000000 ]    mass: 180.947880  - symbol: Ta # 24    coordinates: [  0.155460210000000,  0.326712950000000,  0.245912490000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.106211186050219,    -0.086613226900413,     0.001775987477751 ] # a*  - [     0.106211186050219,     0.086613226900413,     0.001775987477751 ] # b*  - [    -0.000365395560233,     0.000000000000000,     0.198226750027065 ] # c*unit_cell:  lattice:  - [     9.414913960000000,     0.000000000000000,     0.017354710000000 ] # a  - [     0.000000000000000,    11.545580690000000,     0.000000000000000 ] # b  - [    -0.084351730000000,     0.000000000000000,     5.044572330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.658496610000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.341503390000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.158496610000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.841503390000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.616738480000000,  0.302865700000000,  0.604550770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.383261520000000,  0.302865700000000,  0.895449230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.383261520000000,  0.697134300000000,  0.395449230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.616738480000000,  0.697134300000000,  0.104550770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.854907530000000,  0.950225900000000,  0.434437010000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.145092470000000,  0.950225900000000,  0.065562990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.145092470000000,  0.049774100000000,  0.565562990000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.854907530000000,  0.049774100000000,  0.934437010000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.384117380000000,  0.177720520000000,  0.423748490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.615882620000000,  0.177720520000000,  0.076251510000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.615882620000000,  0.822279480000000,  0.576251510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.384117380000000,  0.822279480000000,  0.923748490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.633357990000000,  0.937223510000000,  0.083100130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.366642010000000,  0.937223510000000,  0.416899870000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.366642010000000,  0.062776490000000,  0.916899870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.633357990000000,  0.062776490000000,  0.583100130000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.116738480000000,  0.802865700000000,  0.604550770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.883261520000000,  0.802865700000000,  0.895449230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.883261520000000,  0.197134300000000,  0.395449230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.116738480000000,  0.197134300000000,  0.104550770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.354907530000000,  0.450225900000000,  0.434437010000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.645092470000000,  0.450225900000000,  0.065562990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.645092470000000,  0.549774100000000,  0.565562990000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.354907530000000,  0.549774100000000,  0.934437010000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.884117380000000,  0.677720520000000,  0.423748490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.115882620000000,  0.677720520000000,  0.076251510000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.115882620000000,  0.322279480000000,  0.576251510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.884117380000000,  0.322279480000000,  0.923748490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 33    coordinates: [  0.133357990000000,  0.437223510000000,  0.083100130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.866642010000000,  0.437223510000000,  0.416899870000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.866642010000000,  0.562776490000000,  0.916899870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.133357990000000,  0.562776490000000,  0.583100130000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Ta # 37    coordinates: [  0.500000000000000,  0.170275060000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.500000000000000,  0.829724940000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.241086580000000,  0.914373630000000,  0.745912490000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 40    coordinates: [  0.758913420000000,  0.914373630000000,  0.754087510000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.758913420000000,  0.085626370000000,  0.254087510000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 42    coordinates: [  0.241086580000000,  0.085626370000000,  0.245912490000000 ]    mass: 180.947880    reduced_to: 42  - symbol: Ta # 43    coordinates: [  0.000000000000000,  0.670275060000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 44    coordinates: [  0.000000000000000,  0.329724940000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 45    coordinates: [  0.741086580000000,  0.414373630000000,  0.745912490000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 46    coordinates: [  0.258913420000000,  0.414373630000000,  0.754087510000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 47    coordinates: [  0.258913420000000,  0.585626370000000,  0.254087510000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 48    coordinates: [  0.741086580000000,  0.585626370000000,  0.245912490000000 ]    mass: 180.947880    reduced_to: 42supercell:  lattice:  - [     9.414913960000000,     0.000000000000000,     0.017354710000000 ] # a  - [     0.000000000000000,    11.545580690000000,     0.000000000000000 ] # b  - [    -0.168703460000000,     0.000000000000000,    10.089144660000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.658496610000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.658496610000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.341503390000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.341503390000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.158496610000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.158496610000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.841503390000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.841503390000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: O  # 9    coordinates: [  0.616738480000000,  0.302865700000000,  0.302275385000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.616738480000000,  0.302865700000000,  0.802275385000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.383261520000000,  0.302865700000000,  0.447724615000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.383261520000000,  0.302865700000000,  0.947724615000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.383261520000000,  0.697134300000000,  0.197724615000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.383261520000000,  0.697134300000000,  0.697724615000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.616738480000000,  0.697134300000000,  0.052275385000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.616738480000000,  0.697134300000000,  0.552275385000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.854907530000000,  0.950225900000000,  0.217218505000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.854907530000000,  0.950225900000000,  0.717218505000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.145092470000000,  0.950225900000000,  0.032781495000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.145092470000000,  0.950225900000000,  0.532781495000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.145092470000000,  0.049774100000000,  0.282781495000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.145092470000000,  0.049774100000000,  0.782781495000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.854907530000000,  0.049774100000000,  0.467218505000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.854907530000000,  0.049774100000000,  0.967218505000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.384117380000000,  0.177720520000000,  0.211874245000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.384117380000000,  0.177720520000000,  0.711874245000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.615882620000000,  0.177720520000000,  0.038125755000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.615882620000000,  0.177720520000000,  0.538125755000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.615882620000000,  0.822279480000000,  0.288125755000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.615882620000000,  0.822279480000000,  0.788125755000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.384117380000000,  0.822279480000000,  0.461874245000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.384117380000000,  0.822279480000000,  0.961874245000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.633357990000000,  0.937223510000000,  0.041550065000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.633357990000000,  0.937223510000000,  0.541550065000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.366642010000000,  0.937223510000000,  0.208449935000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.366642010000000,  0.937223510000000,  0.708449935000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.366642010000000,  0.062776490000000,  0.458449935000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.366642010000000,  0.062776490000000,  0.958449935000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.633357990000000,  0.062776490000000,  0.291550065000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.633357990000000,  0.062776490000000,  0.791550065000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.116738480000000,  0.802865700000000,  0.302275385000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.116738480000000,  0.802865700000000,  0.802275385000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.883261520000000,  0.802865700000000,  0.447724615000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.883261520000000,  0.802865700000000,  0.947724615000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.883261520000000,  0.197134300000000,  0.197724615000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.883261520000000,  0.197134300000000,  0.697724615000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.116738480000000,  0.197134300000000,  0.052275385000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.116738480000000,  0.197134300000000,  0.552275385000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.354907530000000,  0.450225900000000,  0.217218505000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.354907530000000,  0.450225900000000,  0.717218505000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.645092470000000,  0.450225900000000,  0.032781495000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.645092470000000,  0.450225900000000,  0.532781495000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 53    coordinates: [  0.645092470000000,  0.549774100000000,  0.282781495000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.645092470000000,  0.549774100000000,  0.782781495000000 ]    mass: 15.999400    reduced_to: 21  - 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