# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b450ba0d-026e-4a85-b651-1caa0273bbcd/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 BaLa2PtO5 / P4/mbm (127) / materials id 8809](https://mdr.nims.go.jp/datasets/6e1d0152-9c91-4d25-8cc3-5d62e3bcb8f0)

## 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/mbm"  number: 127  Hall_symbol: "-P 4 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.849424700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.849424700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.903382680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.641952550000000,  0.141952550000000,  0.246817710000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.358047450000000,  0.858047450000000,  0.246817710000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.141952550000000,  0.358047450000000,  0.246817710000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.858047450000000,  0.641952550000000,  0.246817710000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.641952550000000,  0.141952550000000,  0.753182290000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.858047450000000,  0.641952550000000,  0.753182290000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.358047450000000,  0.858047450000000,  0.753182290000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.141952550000000,  0.358047450000000,  0.753182290000000 ]    mass: 15.999400  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: La # 13    coordinates: [  0.675225680000000,  0.824774320000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.175225680000000,  0.675225680000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.824774320000000,  0.324774320000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.324774320000000,  0.175225680000000,  0.500000000000000 ]    mass: 138.905470  - symbol: Pt # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.145997663132204,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.145997663132204,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.169394405581716 ] # c*unit_cell:  lattice:  - [     6.849424700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.849424700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.903382680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.641952550000000,  0.141952550000000,  0.246817710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.358047450000000,  0.858047450000000,  0.246817710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.141952550000000,  0.358047450000000,  0.246817710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.858047450000000,  0.641952550000000,  0.246817710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.641952550000000,  0.141952550000000,  0.753182290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.858047450000000,  0.641952550000000,  0.753182290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.358047450000000,  0.858047450000000,  0.753182290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.141952550000000,  0.358047450000000,  0.753182290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 12  - symbol: La # 13    coordinates: [  0.675225680000000,  0.824774320000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.175225680000000,  0.675225680000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.824774320000000,  0.324774320000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.324774320000000,  0.175225680000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 16  - symbol: Pt # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 17  - symbol: Pt # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 18supercell:  lattice:  - [    13.698849400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.698849400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.806765360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.320976275000000,  0.070976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.820976275000000,  0.070976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.320976275000000,  0.570976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.820976275000000,  0.570976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.320976275000000,  0.070976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.820976275000000,  0.070976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.320976275000000,  0.570976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.820976275000000,  0.570976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.179023725000000,  0.429023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.679023725000000,  0.429023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.179023725000000,  0.929023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.679023725000000,  0.929023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.179023725000000,  0.429023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.679023725000000,  0.429023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.179023725000000,  0.929023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.679023725000000,  0.929023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.070976275000000,  0.179023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.570976275000000,  0.179023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.070976275000000,  0.679023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.570976275000000,  0.679023725000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.070976275000000,  0.179023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.570976275000000,  0.179023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.070976275000000,  0.679023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.570976275000000,  0.679023725000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.429023725000000,  0.320976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.929023725000000,  0.320976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.429023725000000,  0.820976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.929023725000000,  0.820976275000000,  0.123408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.429023725000000,  0.320976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.929023725000000,  0.320976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.429023725000000,  0.820976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.929023725000000,  0.820976275000000,  0.623408855000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.320976275000000,  0.070976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.820976275000000,  0.070976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.320976275000000,  0.570976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.820976275000000,  0.570976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.320976275000000,  0.070976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.820976275000000,  0.070976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.320976275000000,  0.570976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.820976275000000,  0.570976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.429023725000000,  0.320976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.929023725000000,  0.320976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.429023725000000,  0.820976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.929023725000000,  0.820976275000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.429023725000000,  0.320976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.929023725000000,  0.320976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.429023725000000,  0.820976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.929023725000000,  0.820976275000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.179023725000000,  0.429023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.679023725000000,  0.429023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.179023725000000,  0.929023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.679023725000000,  0.929023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.179023725000000,  0.429023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.679023725000000,  0.429023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.179023725000000,  0.929023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.679023725000000,  0.929023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.070976275000000,  0.179023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.570976275000000,  0.179023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.070976275000000,  0.679023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.570976275000000,  0.679023725000000,  0.376591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.070976275000000,  0.179023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.570976275000000,  0.179023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.070976275000000,  0.679023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.570976275000000,  0.679023725000000,  0.876591145000000 ]    mass: 15.999400    reduced_to: 73  - symbol: Ba # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: La # 97    coordinates: [  0.337612840000000,  0.412387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 98    coordinates: [  0.837612840000000,  0.412387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 99    coordinates: [  0.337612840000000,  0.912387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 100    coordinates: [  0.837612840000000,  0.912387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 101    coordinates: [  0.337612840000000,  0.412387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 102    coordinates: [  0.837612840000000,  0.412387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 103    coordinates: [  0.337612840000000,  0.912387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 104    coordinates: [  0.837612840000000,  0.912387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 105    coordinates: [  0.087612840000000,  0.337612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 106    coordinates: [  0.587612840000000,  0.337612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 107    coordinates: [  0.087612840000000,  0.837612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 108    coordinates: [  0.587612840000000,  0.837612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 109    coordinates: [  0.087612840000000,  0.337612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 110    coordinates: [  0.587612840000000,  0.337612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 111    coordinates: [  0.087612840000000,  0.837612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 112    coordinates: [  0.587612840000000,  0.837612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 105  - symbol: La # 113    coordinates: [  0.412387160000000,  0.162387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 114    coordinates: [  0.912387160000000,  0.162387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 115    coordinates: [  0.412387160000000,  0.662387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 116    coordinates: [  0.912387160000000,  0.662387160000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 117    coordinates: [  0.412387160000000,  0.162387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 118    coordinates: [  0.912387160000000,  0.162387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 119    coordinates: [  0.412387160000000,  0.662387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 120    coordinates: [  0.912387160000000,  0.662387160000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 113  - symbol: La # 121    coordinates: [  0.162387160000000,  0.087612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 122    coordinates: [  0.662387160000000,  0.087612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 123    coordinates: [  0.162387160000000,  0.587612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 124    coordinates: [  0.662387160000000,  0.587612840000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 125    coordinates: [  0.162387160000000,  0.087612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 126    coordinates: [  0.662387160000000,  0.087612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 127    coordinates: [  0.162387160000000,  0.587612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: La # 128    coordinates: [  0.662387160000000,  0.587612840000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 121  - symbol: Pt # 129    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 130    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 131    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 132    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 134    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 135    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 136    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 129  - symbol: Pt # 137    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 138    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 139    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 141    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 142    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 143    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 137  - symbol: Pt # 144    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 137born_effective_charge:- # 1 (O)  - [ -3.186369570000001, -0.389303920000000,  0.000000000000000 ]  - [  0.389303920000000, -3.186369570000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.177650610000000 ]- # 2 (O)  - [ -3.186369570000001,  0.389303920000000,  0.000000000000000 ]  - [ -0.389303920000000, -3.186369570000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.177650610000000 ]- # 3 (O)  - [ -2.207312940000000, -0.469357510000000, -0.510281430000000 ]  - [ -0.469357510000000, -2.207312940000000, -0.510281430000000 ]  - [ -0.769524680000000, -0.769524680000000, -2.815418640000000 ]- # 4 (O)  - [ -2.207312940000000, -0.469357510000000,  0.510281430000000 ]  - [ -0.469357510000000, -2.207312940000000,  0.510281430000000 ]  - [  0.769524680000000,  0.769524680000000, -2.815418640000000 ]- # 5 (O)  - [ -2.207312940000000,  0.469357510000000, -0.510281430000000 ]  - [  0.469357510000000, -2.207312940000000,  0.510281430000000 ]  - [ -0.769524680000000,  0.769524680000000, -2.815418640000000 ]- # 6 (O)  - [ -2.207312940000000,  0.469357510000000,  0.510281430000000 ]  - [  0.469357510000000, -2.207312940000000, -0.510281430000000 ]  - [  0.769524680000000, -0.769524680000000, -2.815418640000000 ]- # 7 (O)  - [ -2.207312940000000, -0.469357510000000,  0.510281430000000 ]  - [ -0.469357510000000, -2.207312940000000,  0.510281430000000 ]  - [  0.769524680000000,  0.769524680000000, -2.815418640000000 ]- # 8 (O)  - [ -2.207312940000000,  0.469357510000000, -0.510281430000000 ]  - [  0.469357510000000, -2.207312940000000,  0.510281430000000 ]  - [ -0.769524680000000,  0.769524680000000, -2.815418640000000 ]- # 9 (O)  - [ -2.207312940000000, -0.469357510000000, -0.510281430000000 ]  - [ -0.469357510000000, -2.207312940000000, -0.510281430000000 ]  - [ -0.769524680000000, -0.769524680000000, -2.815418640000000 ]- # 10 (O)  - [ -2.207312940000000,  0.469357510000000,  0.510281430000000 ]  - [  0.469357510000000, -2.207312940000000, -0.510281430000000 ]  - [  0.769524680000000, -0.769524680000000, -2.815418640000000 ]- # 11 (Ba)  - [  3.026545690000000, -0.096200740000000,  0.000000000000000 ]  - [  0.096200740000000,  3.026545690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.636996550000000 ]- # 12 (Ba)  - [  3.026545690000001,  0.096200740000000,  0.000000000000000 ]  - [ -0.096200740000000,  3.026545690000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.636996550000000 ]- # 13 (La)  - [  4.515608970000000, -0.531039510000000,  0.000000000000000 ]  - [ -0.531039510000000,  4.515608970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.517783250000000 ]- # 14 (La)  - [  4.515608970000000,  0.531039510000000,  0.000000000000000 ]  - [  0.531039510000000,  4.515608970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.517783250000000 ]- # 15 (La)  - [  4.515608970000000,  0.531039510000000,  0.000000000000000 ]  - [  0.531039510000000,  4.515608970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.517783250000000 ]- # 16 (La)  - [  4.515608970000000, -0.531039510000000,  0.000000000000000 ]  - [ -0.531039510000000,  4.515608970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.517783250000000 ]- # 17 (Pt)  - 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