# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a90812d-4dad-4a0c-99be-be4b03c65a5f/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 LiLaTiO4 / P4/nmm (129) / materials id 6521](https://mdr.nims.go.jp/datasets/f260566c-5f37-43d7-b95a-b87ce16dc032)

## 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/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.739625260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.739625260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.097086510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.923074620000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.076925380000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.558553390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.441446610000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.745058450000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.745058450000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.254941550000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.254941550000000 ]    mass: 15.999400  - symbol: Ti # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.705771270000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.294228730000000 ]    mass: 47.867000  - symbol: La # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.117805730000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.882194270000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.267406472700957,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.267406472700957,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.082664532420542 ] # c*unit_cell:  lattice:  - [     3.739625260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.739625260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.097086510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.923074620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.076925380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.558553390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.441446610000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.705771270000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.294228730000000 ]    mass: 47.867000    reduced_to: 12  - symbol: La # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.117805730000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.882194270000000 ]    mass: 138.905470    reduced_to: 14supercell:  lattice:  - [    11.218875779999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.218875779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.097086510000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.923074620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.076925380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.558553390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.441446610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.745058450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.745058450000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.254941550000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.254941550000000 ]    mass: 15.999400    reduced_to: 82  - symbol: Ti # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.705771270000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.294228730000000 ]    mass: 47.867000    reduced_to: 100  - symbol: La # 109    coordinates: [  0.000000000000000,  0.166666666666667,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 110    coordinates: [  0.333333333333333,  0.166666666666667,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 111    coordinates: [  0.666666666666667,  0.166666666666667,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 112    coordinates: [  0.000000000000000,  0.500000000000000,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 113    coordinates: [  0.333333333333333,  0.500000000000000,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 114    coordinates: [  0.666666666666667,  0.500000000000000,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 115    coordinates: [  0.000000000000000,  0.833333333333333,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 116    coordinates: [  0.333333333333333,  0.833333333333333,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 117    coordinates: [  0.666666666666667,  0.833333333333333,  0.117805730000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 118    coordinates: [  0.166666666666667,  0.000000000000000,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 119    coordinates: [  0.500000000000000,  0.000000000000000,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 120    coordinates: [  0.833333333333333,  0.000000000000000,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 121    coordinates: [  0.166666666666667,  0.333333333333333,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 122    coordinates: [  0.500000000000000,  0.333333333333333,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 123    coordinates: [  0.833333333333333,  0.333333333333333,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 124    coordinates: [  0.166666666666667,  0.666666666666667,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 125    coordinates: [  0.500000000000000,  0.666666666666667,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118  - symbol: La # 126    coordinates: [  0.833333333333333,  0.666666666666667,  0.882194270000000 ]    mass: 138.905470    reduced_to: 118born_effective_charge:- # 1 (Li)  - [  1.005232390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.005232390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.473536190000000 ]- # 2 (Li)  - [  1.005232390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.005232390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.473536190000000 ]- # 3 (O)  - [ -2.538914680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.538914680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.681446070000000 ]- # 4 (O)  - [ -2.538914680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.538914680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.681446070000000 ]- # 5 (O)  - [ -1.243133070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.243133070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.785970720000000 ]- # 6 (O)  - [ -1.243133070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.243133070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.785970720000000 ]- # 7 (O)  - [ -2.099463140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.980976760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.619298120000000 ]- # 8 (O)  - [ -4.980976760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.099463140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.619298120000000 ]- # 9 (O)  - [ -2.099463140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.980976760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.619298120000000 ]- # 10 (O)  - [ -4.980976760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.099463140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.619298120000000 ]- # 11 (Ti)  - [  6.026293900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.026293900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.385658180000000 ]- # 12 (Ti)  - [  6.026293900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.026293900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.385658180000000 ]- # 13 (La)  - [  3.830961340000000,  0.000000000000000,  0.000000000000000 ]  - 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