# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1460963-f434-42de-8f93-6722bf4a5a97/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 LiInF4 / Pbcn (60) / materials id 8892](https://mdr.nims.go.jp/datasets/9277dae4-edb2-4849-a9bf-34a821b76aec)

## 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: "Pbcn"  number: 60  Hall_symbol: "-P 2n 2ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.757684800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.733084000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.991969890000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.055536740000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.444463260000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.944463260000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.555536740000000,  0.750000000000000 ]    mass: 6.941000  - symbol: F  # 5    coordinates: [  0.735926540000000,  0.056188000000000,  0.431753270000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.273020820000000,  0.808740280000000,  0.084268210000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.773020820000000,  0.691259720000000,  0.915731790000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.226979180000000,  0.691259720000000,  0.584268210000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.235926540000000,  0.443812000000000,  0.568246730000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.764073460000000,  0.556188000000000,  0.431753270000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.264073460000000,  0.056188000000000,  0.068246730000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.764073460000000,  0.443812000000000,  0.931753270000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.735926540000000,  0.943812000000000,  0.931753270000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.264073460000000,  0.943812000000000,  0.568246730000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.726979180000000,  0.191259720000000,  0.915731790000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.235926540000000,  0.556188000000000,  0.068246730000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.273020820000000,  0.191259720000000,  0.584268210000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.773020820000000,  0.308740280000000,  0.415731790000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.226979180000000,  0.308740280000000,  0.084268210000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.726979180000000,  0.808740280000000,  0.415731790000000 ]    mass: 18.998403  - symbol: In # 21    coordinates: [  0.500000000000000,  0.331929210000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 22    coordinates: [  0.000000000000000,  0.831929210000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 23    coordinates: [  0.500000000000000,  0.668070790000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 24    coordinates: [  0.000000000000000,  0.168070790000000,  0.250000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.210186265386896,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.085229083845304,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.200321721091150 ] # c*unit_cell:  lattice:  - [     4.757684800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.733084000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.991969890000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.055536740000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.444463260000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.944463260000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.555536740000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.735926540000000,  0.056188000000000,  0.431753270000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.273020820000000,  0.808740280000000,  0.084268210000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.773020820000000,  0.691259720000000,  0.915731790000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.226979180000000,  0.691259720000000,  0.584268210000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.235926540000000,  0.443812000000000,  0.568246730000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.764073460000000,  0.556188000000000,  0.431753270000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.264073460000000,  0.056188000000000,  0.068246730000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.764073460000000,  0.443812000000000,  0.931753270000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.735926540000000,  0.943812000000000,  0.931753270000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.264073460000000,  0.943812000000000,  0.568246730000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.726979180000000,  0.191259720000000,  0.915731790000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.235926540000000,  0.556188000000000,  0.068246730000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.273020820000000,  0.191259720000000,  0.584268210000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.773020820000000,  0.308740280000000,  0.415731790000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.226979180000000,  0.308740280000000,  0.084268210000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.726979180000000,  0.808740280000000,  0.415731790000000 ]    mass: 18.998403    reduced_to: 20  - symbol: In # 21    coordinates: [  0.500000000000000,  0.331929210000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.000000000000000,  0.831929210000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.500000000000000,  0.668070790000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 23  - symbol: In # 24    coordinates: [  0.000000000000000,  0.168070790000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 24supercell:  lattice:  - [    14.273054399999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.733084000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.983939780000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.166666666666667,  0.055536740000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.055536740000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.833333333333333,  0.055536740000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.166666666666667,  0.055536740000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.055536740000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.833333333333333,  0.055536740000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.444463260000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.333333333333333,  0.444463260000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.666666666666667,  0.444463260000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.444463260000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.444463260000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.444463260000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 13    coordinates: [  0.166666666666667,  0.944463260000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.944463260000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.833333333333333,  0.944463260000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.166666666666667,  0.944463260000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.500000000000000,  0.944463260000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.833333333333333,  0.944463260000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.555536740000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.555536740000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.555536740000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.555536740000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.555536740000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.555536740000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.245308846666667,  0.056188000000000,  0.215876635000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.578642180000000,  0.056188000000000,  0.215876635000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.911975513333333,  0.056188000000000,  0.215876635000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.245308846666667,  0.056188000000000,  0.715876635000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.578642180000000,  0.056188000000000,  0.715876635000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.911975513333333,  0.056188000000000,  0.715876635000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.091006940000000,  0.808740280000000,  0.042134105000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.424340273333333,  0.808740280000000,  0.042134105000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.757673606666667,  0.808740280000000,  0.042134105000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 34    coordinates: [  0.091006940000000,  0.808740280000000,  0.542134105000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 35    coordinates: [  0.424340273333333,  0.808740280000000,  0.542134105000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 36    coordinates: [  0.757673606666667,  0.808740280000000,  0.542134105000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 37    coordinates: [  0.257673606666667,  0.691259720000000,  0.457865895000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.591006940000000,  0.691259720000000,  0.457865895000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.924340273333333,  0.691259720000000,  0.457865895000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.257673606666667,  0.691259720000000,  0.957865895000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.591006940000000,  0.691259720000000,  0.957865895000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.924340273333333,  0.691259720000000,  0.957865895000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.075659726666667,  0.691259720000000,  0.292134105000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.408993060000000,  0.691259720000000,  0.292134105000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.742326393333333,  0.691259720000000,  0.292134105000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 46    coordinates: [  0.075659726666667,  0.691259720000000,  0.792134105000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 47    coordinates: [  0.408993060000000,  0.691259720000000,  0.792134105000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 48    coordinates: [  0.742326393333333,  0.691259720000000,  0.792134105000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 49    coordinates: [  0.078642180000000,  0.443812000000000,  0.284123365000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.411975513333333,  0.443812000000000,  0.284123365000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.745308846666667,  0.443812000000000,  0.284123365000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.078642180000000,  0.443812000000000,  0.784123365000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.411975513333333,  0.443812000000000,  0.784123365000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.745308846666667,  0.443812000000000,  0.784123365000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.254691153333333,  0.556188000000000,  0.215876635000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.588024486666667,  0.556188000000000,  0.215876635000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.921357820000000,  0.556188000000000,  0.215876635000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.254691153333333,  0.556188000000000,  0.715876635000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.588024486666667,  0.556188000000000,  0.715876635000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.921357820000000,  0.556188000000000,  0.715876635000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.088024486666667,  0.056188000000000,  0.034123365000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.421357820000000,  0.056188000000000,  0.034123365000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.754691153333333,  0.056188000000000,  0.034123365000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.088024486666667,  0.056188000000000,  0.534123365000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.421357820000000,  0.056188000000000,  0.534123365000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.754691153333333,  0.056188000000000,  0.534123365000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 67    coordinates: [  0.254691153333333,  0.443812000000000,  0.465876635000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 68    coordinates: [  0.588024486666667,  0.443812000000000,  0.465876635000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 69    coordinates: [  0.921357820000000,  0.443812000000000,  0.465876635000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 70    coordinates: [  0.254691153333333,  0.443812000000000,  0.965876635000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 71    coordinates: [  0.588024486666667,  0.443812000000000,  0.965876635000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 72    coordinates: [  0.921357820000000,  0.443812000000000,  0.965876635000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 73    coordinates: [  0.245308846666667,  0.943812000000000,  0.465876635000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.578642180000000,  0.943812000000000,  0.465876635000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.911975513333333,  0.943812000000000,  0.465876635000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.245308846666667,  0.943812000000000,  0.965876635000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.578642180000000,  0.943812000000000,  0.965876635000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.911975513333333,  0.943812000000000,  0.965876635000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.088024486666667,  0.943812000000000,  0.284123365000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 80    coordinates: [  0.421357820000000,  0.943812000000000,  0.284123365000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 81    coordinates: [  0.754691153333333,  0.943812000000000,  0.284123365000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 82    coordinates: [  0.088024486666667,  0.943812000000000,  0.784123365000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 83    coordinates: [  0.421357820000000,  0.943812000000000,  0.784123365000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 84    coordinates: [  0.754691153333333,  0.943812000000000,  0.784123365000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 85    coordinates: [  0.242326393333333,  0.191259720000000,  0.457865895000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 86    coordinates: [  0.575659726666667,  0.191259720000000,  0.457865895000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 87    coordinates: [  0.908993060000000,  0.191259720000000,  0.457865895000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 88    coordinates: [  0.242326393333333,  0.191259720000000,  0.957865895000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 89    coordinates: [  0.575659726666667,  0.191259720000000,  0.957865895000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 90    coordinates: [  0.908993060000000,  0.191259720000000,  0.957865895000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 91    coordinates: [  0.078642180000000,  0.556188000000000,  0.034123365000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 92    coordinates: [  0.411975513333333,  0.556188000000000,  0.034123365000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 93    coordinates: [  0.745308846666667,  0.556188000000000,  0.034123365000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 94    coordinates: [  0.078642180000000,  0.556188000000000,  0.534123365000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 95    coordinates: [  0.411975513333333,  0.556188000000000,  0.534123365000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 96    coordinates: [  0.745308846666667,  0.556188000000000,  0.534123365000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 97    coordinates: [  0.091006940000000,  0.191259720000000,  0.292134105000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 98    coordinates: [  0.424340273333333,  0.191259720000000,  0.292134105000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 99    coordinates: [  0.757673606666667,  0.191259720000000,  0.292134105000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 100    coordinates: [  0.091006940000000,  0.191259720000000,  0.792134105000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 101    coordinates: [  0.424340273333333,  0.191259720000000,  0.792134105000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 102    coordinates: [  0.757673606666667,  0.191259720000000,  0.792134105000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 103    coordinates: [  0.257673606666667,  0.308740280000000,  0.207865895000000 ]    mass: 18.998403    reduced_to: 103  - symbol: F  # 104    coordinates: [  0.591006940000000,  0.308740280000000,  0.207865895000000 ]    mass: 18.998403    reduced_to: 103  - symbol: F  # 105    coordinates: [  0.924340273333333,  0.308740280000000,  0.207865895000000 ]    mass: 18.998403    reduced_to: 103  - symbol: F  # 106    coordinates: [  0.257673606666667,  0.308740280000000,  0.707865895000000 ]    mass: 18.998403    reduced_to: 103  - symbol: F  # 107    coordinates: [  0.591006940000000,  0.308740280000000,  0.707865895000000 ]    mass: 18.998403    reduced_to: 103  - symbol: F  # 108    coordinates: [  0.924340273333333,  0.308740280000000,  0.707865895000000 ]    mass: 18.998403    reduced_to: 103  - symbol: F  # 109    coordinates: [  0.075659726666667,  0.308740280000000,  0.042134105000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 110    coordinates: [  0.408993060000000,  0.308740280000000,  0.042134105000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 111    coordinates: [  0.742326393333333,  0.308740280000000,  0.042134105000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 112    coordinates: [  0.075659726666667,  0.308740280000000,  0.542134105000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 113    coordinates: [  0.408993060000000,  0.308740280000000,  0.542134105000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 114    coordinates: [  0.742326393333333,  0.308740280000000,  0.542134105000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 115    coordinates: [  0.242326393333333,  0.808740280000000,  0.207865895000000 ]    mass: 18.998403    reduced_to: 115  - symbol: F  # 116    coordinates: [  0.575659726666667,  0.808740280000000,  0.207865895000000 ]    mass: 18.998403    reduced_to: 115  - symbol: F  # 117    coordinates: [  0.908993060000000,  0.808740280000000,  0.207865895000000 ]    mass: 18.998403    reduced_to: 115  - symbol: F  # 118    coordinates: [  0.242326393333333,  0.808740280000000,  0.707865895000000 ]    mass: 18.998403    reduced_to: 115  - symbol: F  # 119    coordinates: [  0.575659726666667,  0.808740280000000,  0.707865895000000 ]    mass: 18.998403    reduced_to: 115  - symbol: F  # 120    coordinates: [  0.908993060000000,  0.808740280000000,  0.707865895000000 ]    mass: 18.998403    reduced_to: 115  - symbol: In # 121    coordinates: [  0.166666666666667,  0.331929210000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 122    coordinates: [  0.500000000000000,  0.331929210000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 123    coordinates: [  0.833333333333333,  0.331929210000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 124    coordinates: [  0.166666666666667,  0.331929210000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 125    coordinates: [  0.500000000000000,  0.331929210000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 126    coordinates: [  0.833333333333333,  0.331929210000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 127    coordinates: [  0.000000000000000,  0.831929210000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 128    coordinates: [  0.333333333333333,  0.831929210000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 129    coordinates: [  0.666666666666667,  0.831929210000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 130    coordinates: [  0.000000000000000,  0.831929210000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 131    coordinates: [  0.333333333333333,  0.831929210000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 132    coordinates: [  0.666666666666667,  0.831929210000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 133    coordinates: [  0.166666666666667,  0.668070790000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 133  - symbol: In # 134    coordinates: [  0.500000000000000,  0.668070790000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 133  - symbol: In # 135    coordinates: [  0.833333333333333,  0.668070790000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 133  - symbol: In # 136    coordinates: [  0.166666666666667,  0.668070790000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 133  - symbol: In # 137    coordinates: [  0.500000000000000,  0.668070790000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 133  - symbol: In # 138    coordinates: [  0.833333333333333,  0.668070790000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 133  - symbol: In # 139    coordinates: [  0.000000000000000,  0.168070790000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 139  - symbol: In # 140    coordinates: [  0.333333333333333,  0.168070790000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 139  - symbol: In # 141    coordinates: [  0.666666666666667,  0.168070790000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 139  - symbol: In # 142    coordinates: [  0.000000000000000,  0.168070790000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 139  - symbol: In # 143    coordinates: [  0.333333333333333,  0.168070790000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 139  - symbol: In # 144    coordinates: [  0.666666666666667,  0.168070790000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 139born_effective_charge:- # 1 (Li)  - [  1.120614090000000,  0.000000000000000, -0.032954140000000 ]  - [  0.000000000000000,  1.167080350000000,  0.000000000000000 ]  - [ -0.062235350000000,  0.000000000000000,  1.096897350000000 ]- # 2 (Li)  - [  1.120614090000000,  0.000000000000000,  0.032954140000000 ]  - [  0.000000000000000,  1.167080350000000,  0.000000000000000 ]  - [  0.062235350000000,  0.000000000000000,  1.096897350000000 ]- # 3 (Li)  - [  1.120614090000000,  0.000000000000000, -0.032954140000000 ]  - [  0.000000000000000,  1.167080350000000,  0.000000000000000 ]  - [ -0.062235350000000,  0.000000000000000,  1.096897350000000 ]- # 4 (Li)  - [  1.120614090000000,  0.000000000000000,  0.032954140000000 ]  - [  0.000000000000000,  1.167080350000000,  0.000000000000000 ]  - [  0.062235350000000,  0.000000000000000,  1.096897350000000 ]- # 5 (F)  - [ -1.041997670000000, -0.226383600000000,  0.153054490000000 ]  - [ -0.269366090000000, -1.113315570000000,  0.131795750000000 ]  - [  0.170384600000000,  0.109502490000000, -0.960427330000000 ]- # 6 (F)  - [ -1.118104030000000,  0.227848040000000, -0.403516520000000 ]  - [  0.181478200000000, -1.010804390000000,  0.193342070000000 ]  - [ -0.421886980000000,  0.222033840000000, -1.188347000000000 ]- # 7 (F)  - [ -1.118104030000000, -0.227848040000000,  0.403516520000000 ]  - [ -0.181478200000000, -1.010804390000000,  0.193342070000000 ]  - [  0.421886980000000,  0.222033840000000, -1.188347000000000 ]- # 8 (F)  - [ -1.118104030000000,  0.227848040000000,  0.403516520000000 ]  - [  0.181478200000000, -1.010804390000000, -0.193342070000000 ]  - [  0.421886980000000, -0.222033840000000, -1.188347000000000 ]- # 9 (F)  - [ -1.041997670000000,  0.226383600000000, -0.153054490000000 ]  - [  0.269366090000000, -1.113315570000000,  0.131795750000000 ]  - [ -0.170384600000000,  0.109502490000000, -0.960427330000000 ]- # 10 (F)  - [ -1.041997670000000,  0.226383600000000, -0.153054490000000 ]  - [  0.269366090000000, -1.113315570000000,  0.131795750000000 ]  - [ -0.170384600000000,  0.109502490000000, -0.960427330000000 ]- # 11 (F)  - [ -1.041997670000000,  0.226383600000000,  0.153054490000000 ]  - [  0.269366090000000, -1.113315570000000, -0.131795750000000 ]  - [  0.170384600000000, -0.109502490000000, -0.960427330000000 ]- # 12 (F)  - [ -1.041997670000000, -0.226383600000000, -0.153054490000000 ]  - [ -0.269366090000000, -1.113315570000000, -0.131795750000000 ]  - [ -0.170384600000000, -0.109502490000000, -0.960427330000000 ]- # 13 (F)  - [ -1.041997670000000,  0.226383600000000,  0.153054490000000 ]  - [  0.269366090000000, -1.113315570000000, -0.131795750000000 ]  - [  0.170384600000000, -0.109502490000000, -0.960427330000000 ]- # 14 (F)  - [ -1.041997670000000, -0.226383600000000,  0.153054490000000 ]  - [ -0.269366090000000, -1.113315570000000,  0.131795750000000 ]  - [  0.170384600000000,  0.109502490000000, -0.960427330000000 ]- # 15 (F)  - [ -1.118104030000000,  0.227848040000000, -0.403516520000000 ]  - [  0.181478200000000, -1.010804390000000,  0.193342070000000 ]  - [ -0.421886980000000,  0.222033840000000, -1.188347000000000 ]- # 16 (F)  - [ -1.041997670000000, -0.226383600000000, -0.153054490000000 ]  - [ -0.269366090000000, -1.113315570000000, -0.131795750000000 ]  - [ -0.170384600000000, -0.109502490000000, -0.960427330000000 ]- # 17 (F)  - [ -1.118104030000000, -0.227848040000000, -0.403516520000000 ]  - [ -0.181478200000000, -1.010804390000000, -0.193342070000000 ]  - [ -0.421886980000000, -0.222033840000000, -1.188347000000000 ]- # 18 (F)  - [ -1.118104030000000,  0.227848040000000,  0.403516520000000 ]  - [  0.181478200000000, -1.010804390000000, -0.193342070000000 ]  - [  0.421886980000000, -0.222033840000000, -1.188347000000000 ]- # 19 (F)  - [ -1.118104030000000, -0.227848040000000,  0.403516520000000 ]  - [ -0.181478200000000, -1.010804390000000,  0.193342070000000 ]  - [  0.421886980000000,  0.222033840000000, -1.188347000000000 ]- # 20 (F)  - [ -1.118104030000000, -0.227848040000000, -0.403516520000000 ]  - [ -0.181478200000000, -1.010804390000000, -0.193342070000000 ]  - [ -0.421886980000000, -0.222033840000000, -1.188347000000000 ]- # 21 (In)  - [  3.199589300000000,  0.000000000000000, -0.094054890000000 ]  - [  0.000000000000000,  3.081159560000001,  0.000000000000000 ]  - [ -0.005607060000000,  0.000000000000000,  3.200651310000000 ]- # 22 (In)  - [  3.199589300000000,  0.000000000000000,  0.094054890000000 ]  - [  0.000000000000000,  3.081159560000001,  0.000000000000000 ]  - [  0.005607060000000,  0.000000000000000,  3.200651310000000 ]- # 23 (In)  - [  3.199589300000000,  0.000000000000000, -0.094054890000000 ]  - [  0.000000000000000,  3.081159560000001,  0.000000000000000 ]  - [ -0.005607060000000,  0.000000000000000,  3.200651310000000 ]- # 24 (In)  - [  3.199589300000000,  0.000000000000000,  0.094054890000000 ]  - [  0.000000000000000,  3.081159560000001,  0.000000000000000 ]  - [  0.005607060000000,  0.000000000000000,  3.200651310000000 ]dielectric_constant:  - [  2.419952830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.415550120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.400112760000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0322911800000000, -0.0000087700000000,  0.0047597000000000 ]  - [   0.0013264000000000, -0.0001131700000000,  0.0000070200000000 ]  - [   0.0013210300000000, -0.0002404900000000,  0.0000075100000000 ]  - [  -0.0013810800000000, -0.0001757800000000, -0.0000228400000000 ]  - [   0.0005357700000000, -0.0002056700000000, -0.0001610500000000 ]  - [   0.0005365300000000, -0.0001475800000000, -0.0001619500000000 ]  - [  -0.0001326300000000, -0.0001309800000000,  0.0002003500000000 ]  - [  -0.0001342400000000,  0.0004957700000000, -0.0001687900000000 ]  - [   0.0004547700000000,  0.0001944700000000,  0.0000136800000000 ]  - [  -0.0001328000000000, -0.0001432500000000, -0.0001686900000000 ]  - [  -0.0001339700000000,  0.0004828200000000,  0.0002000800000000 ]  - [   0.0004546100000000,  0.0001596100000000,  0.0000137800000000 ]  - [  -0.0040313200000000, -0.0005782700000000,  0.0004074900000000 ]  - [   0.0008257000000000, -0.0000601900000000, -0.0003786900000000 ]  - [   0.0007564500000000,  0.0003781300000000,  0.0003282800000000 ]  - [  -0.0040315400000000,  0.0009448400000000,  0.0003831700000000 ]  - [   0.0007568800000000, -0.0000247700000000,  0.0003299900000000 ]  - [   0.0008254900000000,  0.0004137800000000, -0.0003761300000000 ]  - [  -0.0001245200000000, -0.0001116400000000, -0.0000874100000000 ]  - [  -0.0001262200000000, -0.0002410900000000, -0.0000870500000000 ]  - [   0.0004705800000000, -0.0001763900000000, -0.0000244700000000 ]  - [  -0.0001646000000000, -0.0001700400000000,  0.0000200800000000 ]  - [  -0.0001653700000000, -0.0001824200000000,  0.0000203400000000 ]  - [   0.0003820000000000, -0.0001771200000000,  0.0000097200000000 ]  - [   0.0060902500000000, -0.0011138400000000, -0.0030173900000000 ]  - [  -0.0004812500000000, -0.0001674300000000,  0.0003024300000000 ]  - [  -0.0008266500000000,  0.0001258800000000, -0.0006693200000000 ]  - [   0.0016055900000000,  0.0002155700000000, -0.0009568000000000 ]  - [  -0.0002572800000000, -0.0000966600000000,  0.0001047900000000 ]  - [  -0.0006766700000000, -0.0002583300000000,  0.0009315900000000 ]  - [   0.0009271100000000, -0.0005723900000000, -0.0002682600000000 ]  - [   0.0000972300000000,  0.0002196500000000,  0.0000912800000000 ]  - [  -0.0002392200000000, -0.0000233400000000, -0.0002932200000000 ]  - [   0.0019633100000000, -0.0013435300000000,  0.0012127100000000 ]  - [  -0.0007748100000000,  0.0007585100000000, -0.0008184900000000 ]  - [  -0.0002995800000000, -0.0001272000000000, -0.0001367200000000 ]  - [   0.0012200700000000,  0.0013810200000000, -0.0005608600000000 ]  - [  -0.0002428800000000,  0.0000493200000000,  0.0002025600000000 ]  - [  -0.0000506300000000, -0.0003969600000000,  0.0003594600000000 ]  - [   0.0006622800000000,  0.0003020600000000, -0.0000640100000000 ]  - [  -0.0001068800000000,  0.0000354500000000,  0.0001724100000000 ]  - [   0.0002376200000000, -0.0000614700000000, -0.0000532400000000 ]  - [   0.0007005200000000, -0.0012431500000000, -0.0006332000000000 ]  - [  -0.0005696300000000,  0.0005374900000000,  0.0002874600000000 ]  - [  -0.0007643800000000,  0.0000902100000000,  0.0001324600000000 ]  - [   0.0001421000000000, -0.0001610400000000, -0.0001358600000000 ]  - [  -0.0002816800000000,  0.0002014600000000, -0.0001247000000000 ]  - [  -0.0006268000000000,  0.0001047100000000,  0.0001003100000000 ]  - [   0.0007106800000000,  0.0006203600000000, -0.0001485900000000 ]  - [   0.0002749500000000, -0.0003151100000000, -0.0000208000000000 ]  - [  -0.0001192900000000,  0.0001404800000000, -0.0001828100000000 ]  - [   0.0007204700000000,  0.0000523700000000, -0.0000477000000000 ]  - [   0.0002860100000000, -0.0001558600000000, -0.0001640800000000 ]  - [  -0.0000087300000000,  0.0000928200000000, -0.0001411900000000 ]  - [   0.0001332600000000, -0.0000313900000000,  0.0002372900000000 ]  - 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