# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31d19104-d727-4e4b-99a5-0cf0eaa8f1d4/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 RbLaTa2O7 / P4/mmm (123) / materials id 541600](https://mdr.nims.go.jp/datasets/b50486af-2139-44ec-8d7b-c3137629e660)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.875946820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.875946820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.190204090000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: La # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.201533810000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.798466190000000 ]    mass: 180.947880  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.163150700000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.163150700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.836849300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.836849300000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.362012120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.637987880000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.258001475881963,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.258001475881963,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089363875042604 ] # c*unit_cell:  lattice:  - [     3.875946820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.875946820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.190204090000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: La # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.201533810000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.798466190000000 ]    mass: 180.947880    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.362012120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.637987880000000 ]    mass: 15.999400    reduced_to: 11supercell:  lattice:  - [    11.627840460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.627840460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.190204090000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: La # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: Ta # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.201533810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.798466190000000 ]    mass: 180.947880    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.163150700000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.163150700000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.836849300000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.836849300000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.362012120000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.637987880000000 ]    mass: 15.999400    reduced_to: 91born_effective_charge:- # 1 (Rb)  - [  1.260486420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.260486420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.835186570000000 ]- # 2 (La)  - [  4.506739830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.506739830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.824388070000000 ]- # 3 (Ta)  - [  6.664509230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.664509230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.572985650000000 ]- # 4 (Ta)  - [  6.664509230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.664509230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.572985650000000 ]- # 5 (O)  - [ -2.699185670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.699185670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.610477670000000 ]- # 6 (O)  - [ -1.951466920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -5.136176050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.196951700000000 ]- # 7 (O)  - [ -5.136176050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.951466920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.196951700000000 ]- # 8 (O)  - [ -1.951466920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -5.136176050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.196951700000000 ]- # 9 (O)  - 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