# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be83ffb2-14d9-4350-a10c-b9f74b06d5b7/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 LaF3 / P-3c1 (165) / materials id 905](https://mdr.nims.go.jp/datasets/0433f8a8-811a-44b3-bd8e-8b8a4549de42)

## 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: "P-3c1"  number: 165  Hall_symbol: "-P 3 2\"c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.124305740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.562152860000000,     6.169829750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.291034300000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.817367570000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.682632430000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.182632430000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.317367570000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.368509410000000,  0.311329280000000,  0.581071820000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.688670720000000,  0.057180130000000,  0.581071820000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.942819870000000,  0.631490590000000,  0.581071820000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.311329280000000,  0.368509410000000,  0.918928180000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.057180130000000,  0.688670720000000,  0.918928180000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.631490590000000,  0.942819870000000,  0.918928180000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.631490590000000,  0.688670720000000,  0.418928180000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.311329280000000,  0.942819870000000,  0.418928180000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.057180130000000,  0.368509410000000,  0.418928180000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.688670720000000,  0.631490590000000,  0.081071820000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.942819870000000,  0.311329280000000,  0.081071820000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.368509410000000,  0.057180130000000,  0.081071820000000 ]    mass: 18.998403  - symbol: La # 19    coordinates: [  0.000000000000000,  0.342210070000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.342210070000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 21    coordinates: [  0.657789930000000,  0.657789930000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 22    coordinates: [  0.000000000000000,  0.657789930000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 23    coordinates: [  0.657789930000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 24    coordinates: [  0.342210070000000,  0.342210070000000,  0.250000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.140364554315155,     0.081039513058906,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.162079026572816,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.137154751829929 ] # c*unit_cell:  lattice:  - [     7.124305740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.562152860000000,     6.169829750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.291034300000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.817367570000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.682632430000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.182632430000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.317367570000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.368509410000000,  0.311329280000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.688670720000000,  0.057180130000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.942819870000000,  0.631490590000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.311329280000000,  0.368509410000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.057180130000000,  0.688670720000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.631490590000000,  0.942819870000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.631490590000000,  0.688670720000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.311329280000000,  0.942819870000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.057180130000000,  0.368509410000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.688670720000000,  0.631490590000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.942819870000000,  0.311329280000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.368509410000000,  0.057180130000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 18  - symbol: La # 19    coordinates: [  0.000000000000000,  0.342210070000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.342210070000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 20  - symbol: La # 21    coordinates: [  0.657789930000000,  0.657789930000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.000000000000000,  0.657789930000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 22  - symbol: La # 23    coordinates: [  0.657789930000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 23  - symbol: La # 24    coordinates: [  0.342210070000000,  0.342210070000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 24supercell:  lattice:  - [    14.248611479999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.124305720000000,    12.339659500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.291034300000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.817367570000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.817367570000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.817367570000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.817367570000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.682632430000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.682632430000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.682632430000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.682632430000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.182632430000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.182632430000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.182632430000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.182632430000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.317367570000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.317367570000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.317367570000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.317367570000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.184254705000000,  0.155664640000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.684254705000000,  0.155664640000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.184254705000000,  0.655664640000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.684254705000000,  0.655664640000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.344335360000000,  0.028590065000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.844335360000000,  0.028590065000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.344335360000000,  0.528590065000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.844335360000000,  0.528590065000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.471409935000000,  0.315745295000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.971409935000000,  0.315745295000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.471409935000000,  0.815745295000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.971409935000000,  0.815745295000000,  0.581071820000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.155664640000000,  0.184254705000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.655664640000000,  0.184254705000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.155664640000000,  0.684254705000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.655664640000000,  0.684254705000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.028590065000000,  0.344335360000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.528590065000000,  0.344335360000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.028590065000000,  0.844335360000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.528590065000000,  0.844335360000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.315745295000000,  0.471409935000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.815745295000000,  0.471409935000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.315745295000000,  0.971409935000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.815745295000000,  0.971409935000000,  0.918928180000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.315745295000000,  0.344335360000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.815745295000000,  0.344335360000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.315745295000000,  0.844335360000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.815745295000000,  0.844335360000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.155664640000000,  0.471409935000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.655664640000000,  0.471409935000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.155664640000000,  0.971409935000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.655664640000000,  0.971409935000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 57    coordinates: [  0.028590065000000,  0.184254705000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.528590065000000,  0.184254705000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.028590065000000,  0.684254705000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.528590065000000,  0.684254705000000,  0.418928180000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.344335360000000,  0.315745295000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.844335360000000,  0.315745295000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.344335360000000,  0.815745295000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.844335360000000,  0.815745295000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.471409935000000,  0.155664640000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.971409935000000,  0.155664640000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.471409935000000,  0.655664640000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.971409935000000,  0.655664640000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.184254705000000,  0.028590065000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.684254705000000,  0.028590065000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 71    coordinates: [  0.184254705000000,  0.528590065000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 72    coordinates: [  0.684254705000000,  0.528590065000000,  0.081071820000000 ]    mass: 18.998403    reduced_to: 69  - symbol: La # 73    coordinates: [  0.000000000000000,  0.171105035000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.500000000000000,  0.171105035000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.000000000000000,  0.671105035000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.500000000000000,  0.671105035000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.171105035000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 78    coordinates: [  0.671105035000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 79    coordinates: [  0.171105035000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 80    coordinates: [  0.671105035000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 81    coordinates: [  0.328894965000000,  0.328894965000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 81  - symbol: La # 82    coordinates: [  0.828894965000000,  0.328894965000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 81  - symbol: La # 83    coordinates: [  0.328894965000000,  0.828894965000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 81  - symbol: La # 84    coordinates: [  0.828894965000000,  0.828894965000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 81  - symbol: La # 85    coordinates: [  0.000000000000000,  0.328894965000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 85  - symbol: La # 86    coordinates: [  0.500000000000000,  0.328894965000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 85  - symbol: La # 87    coordinates: [  0.000000000000000,  0.828894965000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 85  - symbol: La # 88    coordinates: [  0.500000000000000,  0.828894965000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 85  - symbol: La # 89    coordinates: [  0.328894965000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 89  - symbol: La # 90    coordinates: [  0.828894965000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 89  - symbol: La # 91    coordinates: [  0.328894965000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 89  - symbol: La # 92    coordinates: [  0.828894965000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 89  - symbol: La # 93    coordinates: [  0.171105035000000,  0.171105035000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 93  - symbol: La # 94    coordinates: [  0.671105035000000,  0.171105035000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 93  - symbol: La # 95    coordinates: [  0.171105035000000,  0.671105035000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 93  - symbol: La # 96    coordinates: [  0.671105035000000,  0.671105035000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 93born_effective_charge:- # 1 (F)  - [ -1.795200890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.795200890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.657368480000000 ]- # 2 (F)  - [ -1.795200890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.795200890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.657368480000000 ]- # 3 (F)  - [ -1.744205590000000,  0.013132870000000,  0.000000000000000 ]  - [ -0.013132870000000, -1.744205590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.732139560000000 ]- # 4 (F)  - [ -1.744205590020168, -0.013132869965068,  0.000000000000000 ]  - [  0.013132870034932, -1.744205589979832,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.732139560000000 ]- # 5 (F)  - [ -1.744205590000000,  0.013132870000000,  0.000000000000000 ]  - [ -0.013132870000000, -1.744205590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.732139560000000 ]- # 6 (F)  - [ -1.744205590020168, -0.013132869965068,  0.000000000000000 ]  - [  0.013132870034932, -1.744205589979832,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.732139560000000 ]- # 7 (F)  - [ -1.009501850000000,  0.111961200000000, -0.207764720000000 ]  - [  0.108296270000000, -1.444693540000000,  0.142474100000000 ]  - [ -0.197007780000000,  0.117190090000000, -1.738019590000000 ]- # 8 (F)  - [ -1.240521335297571, -0.241675432105931, -0.019503829586359 ]  - [ -0.245340361949411, -1.213674054702429, -0.251166575480871 ]  - [ -0.002985705373312, -0.229208787244778, -1.738019590000000 ]- # 9 (F)  - [ -1.431269899693518,  0.135211626319997,  0.227268549586359 ]  - [  0.131546697726137, -1.022925490306481,  0.108692475480871 ]  - [  0.199993485373312,  0.112018697244778, -1.738019590000000 ]- # 10 (F)  - [ -1.431269900131818, -0.135211626319997, -0.227268549586359 ]  - [ -0.131546696402456, -1.022925489868182,  0.108692476217580 ]  - [ -0.199993485010195,  0.112018697244778, -1.738019590000000 ]- # 11 (F)  - [ -1.009501850362931, -0.111961200000000,  0.207764720000000 ]  - [ -0.108296271410709, -1.444693539637069,  0.142474099326514 ]  - [  0.197007780379881,  0.117190090000000, -1.738019590000000 ]- # 12 (F)  - [ -1.240521334514161,  0.241675432105931,  0.019503829586359 ]  - [  0.245340362036439, -1.213674055485839, -0.251166575544094 ]  - [  0.002985704630314, -0.229208787244778, -1.738019590000000 ]- # 13 (F)  - [ -1.009501850000000,  0.111961200000000, -0.207764720000000 ]  - [  0.108296270000000, -1.444693540000000,  0.142474100000000 ]  - [ -0.197007780000000,  0.117190090000000, -1.738019590000000 ]- # 14 (F)  - [ -1.240521335297571, -0.241675432105931, -0.019503829586359 ]  - [ -0.245340361949411, -1.213674054702429, -0.251166575480871 ]  - [ -0.002985705373312, -0.229208787244778, -1.738019590000000 ]- # 15 (F)  - [ -1.431269899693518,  0.135211626319997,  0.227268549586359 ]  - [  0.131546697726137, -1.022925490306481,  0.108692475480871 ]  - [  0.199993485373312,  0.112018697244778, -1.738019590000000 ]- # 16 (F)  - [ -1.431269900131818, -0.135211626319997, -0.227268549586359 ]  - [ -0.131546696402456, -1.022925489868182,  0.108692476217580 ]  - [ -0.199993485010195,  0.112018697244778, -1.738019590000000 ]- # 17 (F)  - [ -1.009501850362931, -0.111961200000000,  0.207764720000000 ]  - [ -0.108296271410709, -1.444693539637069,  0.142474099326514 ]  - [  0.197007780379881,  0.117190090000000, -1.738019590000000 ]- # 18 (F)  - [ -1.240521334514161,  0.241675432105931,  0.019503829586359 ]  - [  0.245340362036439, -1.213674055485839, -0.251166575544094 ]  - [  0.002985704630314, -0.229208787244778, -1.738019590000000 ]- # 19 (La)  - [  4.276888400000000,  0.106502050000000, -0.020687480000000 ]  - [  0.106502050000000,  4.153910430000000, -0.011943920000000 ]  - [  0.153162340000000,  0.088428320000000,  4.183255040000000 ]- # 20 (La)  - [  4.092421441644879, -0.000000002146865,  0.000000001838856 ]  - [ -0.000000001727294,  4.338377388355120,  0.023887843252052 ]  - [  0.000000001383131, -0.176856637107858,  4.183255040000000 ]- # 21 (La)  - [  4.276888403355120, -0.106502047884528,  0.020687478161144 ]  - [ -0.106502048241313,  4.153910426644880, -0.011943923252052 ]  - [ -0.153162341383131,  0.088428317107858,  4.183255040000000 ]- # 22 (La)  - [  4.276888400000000,  0.106502050000000, -0.020687480000000 ]  - [  0.106502050000000,  4.153910430000000, -0.011943920000000 ]  - [  0.153162340000000,  0.088428320000000,  4.183255040000000 ]- # 23 (La)  - [  4.092421441644879, -0.000000002146865,  0.000000001838856 ]  - [ -0.000000001727294,  4.338377388355120,  0.023887843252052 ]  - [  0.000000001383131, -0.176856637107858,  4.183255040000000 ]- # 24 (La)  - [  4.276888403355120, -0.106502047884528,  0.020687478161144 ]  - [ -0.106502048241313,  4.153910426644880, -0.011943923252052 ]  - [ -0.153162341383131,  0.088428317107858,  4.183255040000000 ]dielectric_constant:  - [  2.972685740000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.972685740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.957119850000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0701933800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022929900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002930400000000, -0.0011500600000000,  0.0000031700000000 ]  - [   0.0002930400000000,  0.0011500600000000, -0.0000031700000000 ]  - [  -0.0031182000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018010400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001452500000000, -0.0009560300000000,  0.0000014200000000 ]  - [   0.0001452500000000,  0.0009560300000000, -0.0000014200000000 ]  - [   0.0022338100000000,  0.0049421600000000,  0.0003275000000000 ]  - [   0.0022848300000000, -0.0010602500000000, -0.0002562400000000 ]  - [   0.0008151900000000, -0.0006046500000000, -0.0000970600000000 ]  - 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[   0.0053909700000000,  0.0028507000000000, -0.0006637500000000 ]  - [  -0.0032612500000000, -0.0005088000000000,  0.0000362900000000 ]  - [  -0.0037306300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004172500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001993700000000, -0.0009282500000000, -0.0000129100000000 ]  - [   0.0001993700000000,  0.0009282500000000,  0.0000129100000000 ]  - [   0.0053909700000000, -0.0028507000000000,  0.0006637500000000 ]  - [  -0.0032612500000000,  0.0005088000000000, -0.0000362900000000 ]  - [  -0.0011644600000000,  0.0022785400000000, -0.0000276100000000 ]  - [   0.0003476200000000, -0.0023752700000000, -0.0000014800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0691410800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022700200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002910300000000,  0.0011445500000000, -0.0000030000000000 ]  - 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