# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/867d11b3-5e1f-4461-9dda-2aac0a424854/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 Na2Nd2Ti3O10 / I4/mmm (139) / materials id 6119](https://mdr.nims.go.jp/datasets/e49f1a7b-5e26-4e64-b477-e67495447610)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.905197465000000,     1.905197465000000,    14.203262145000000 ] # a  - [     1.905197465000000,    -1.905197465000000,    14.203262145000000 ] # b  - [     1.905197465000000,     1.905197465000000,   -14.203262145000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.368806060000000,  0.868806060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.868806060000000,  0.368806060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.631193940000000,  0.131193940000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.131193940000000,  0.631193940000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.792010420000000,  0.792010420000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.207989580000000,  0.207989580000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.067459060000000,  0.067459060000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.932540940000000,  0.932540940000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Na # 11    coordinates: [  0.711750100000000,  0.711750100000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.288249900000000,  0.288249900000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Ti # 13    coordinates: [  0.853684970000000,  0.853684970000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.146315030000000,  0.146315030000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Nd # 16    coordinates: [  0.574783980000000,  0.574783980000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 17    coordinates: [  0.425216020000000,  0.425216020000000,  0.000000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.262439988077561,     0.035203180431054 ] # a*  - [     0.262439988077561,     0.000000000000000,     0.035203180431054 ] # b*  - [     0.262439988077561,     0.262439988077561,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.810394930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.810394930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.406524290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.792010420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.707989580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.567459060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.932540940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.292010420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.207989580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.067459060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.432540940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.711750100000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.788249900000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.211750100000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.288249900000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.853684970000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.646315030000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.353684970000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.146315030000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Nd # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.574783980000000 ]    mass: 144.242000    reduced_to: 31  - symbol: Nd # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.925216020000000 ]    mass: 144.242000    reduced_to: 32  - symbol: Nd # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.074783980000000 ]    mass: 144.242000    reduced_to: 31  - symbol: Nd # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.425216020000000 ]    mass: 144.242000    reduced_to: 32supercell:  lattice:  - [     7.620789860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.620789860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.406524290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.868806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.631193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.792010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.792010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.792010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.792010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.707989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.707989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.707989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.707989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.567459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.567459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.567459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.567459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.932540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.932540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.932540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.932540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.368806060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.131193940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.292010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.292010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.292010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.292010420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.207989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.207989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.207989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.207989580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.067459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.067459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.067459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.067459060000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.432540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.432540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.432540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.432540940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: Na # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.711750100000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.711750100000000 ]    mass: 22.989769    reduced_to: 81  - symbol: Na # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.711750100000000 ]    mass: 22.989769    reduced_to: 81  - 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