# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cde2e6a2-13f0-4732-8a71-b9e3f3644afa/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 Li5NbO5 / C2/m (12) / materials id 770649](https://mdr.nims.go.jp/datasets/bb04234a-4236-40f4-97db-3325f6c01063)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.831093825000000,    -2.016210780000000,     0.001921940000000 ] # a  - [     4.831093825000000,     2.016210780000000,     0.001921940000000 ] # b  - [    -1.864536600000000,     0.000000000000000,     5.487403150000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.289491990000000,  0.289491990000000,  0.656532250000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.309458920000000,  0.309458920000000,  0.138724020000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.690541080000000,  0.690541080000000,  0.861275980000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.710508010000000,  0.710508010000000,  0.343467750000000 ]    mass: 6.941000  - symbol: Nb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: O  # 7    coordinates: [  0.147680880000000,  0.147680880000000,  0.825411350000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.158715010000000,  0.158715010000000,  0.320428540000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.841284990000000,  0.841284990000000,  0.679571460000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.852319120000000,  0.852319120000000,  0.174588650000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.103482242206433,    -0.247989944781468,     0.035161700857346 ] # a*  - [     0.103482242206433,     0.247989944781468,     0.035161700857346 ] # b*  - [    -0.000072488444953,     0.000000000000000,     0.182210932076552 ] # c*unit_cell:  lattice:  - [     9.662187650000000,     0.000000000000000,     0.003843880000000 ] # a  - [     0.000000000000000,     4.032421560000000,     0.000000000000000 ] # b  - [    -1.864536600000000,     0.000000000000000,     5.487403150000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.789491990000000,  0.500000000000000,  0.656532250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.809458920000000,  0.500000000000000,  0.138724020000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.690541080000000,  0.000000000000000,  0.861275980000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.710508010000000,  0.000000000000000,  0.343467750000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.289491990000000,  0.000000000000000,  0.656532250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.309458920000000,  0.000000000000000,  0.138724020000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.190541080000000,  0.500000000000000,  0.861275980000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 10    coordinates: [  0.210508010000000,  0.500000000000000,  0.343467750000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Nb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.647680880000000,  0.500000000000000,  0.825411350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.658715010000000,  0.500000000000000,  0.320428540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.841284990000000,  0.000000000000000,  0.679571460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.852319120000000,  0.000000000000000,  0.174588650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.147680880000000,  0.000000000000000,  0.825411350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.158715010000000,  0.000000000000000,  0.320428540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 21    coordinates: [  0.341284990000000,  0.500000000000000,  0.679571460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 22    coordinates: [  0.352319120000000,  0.500000000000000,  0.174588650000000 ]    mass: 15.999400    reduced_to: 17supercell:  lattice:  - [     9.662187650000000,     0.000000000000000,     0.003843880000000 ] # a  - [     0.000000000000000,    12.097264680000002,     0.000000000000000 ] # b  - [    -3.729073200000000,     0.000000000000000,    10.974806299999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.789491990000000,  0.166666666666667,  0.328266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.789491990000000,  0.500000000000000,  0.328266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.789491990000000,  0.833333333333333,  0.328266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.789491990000000,  0.166666666666667,  0.828266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.789491990000000,  0.500000000000000,  0.828266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.789491990000000,  0.833333333333333,  0.828266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.809458920000000,  0.166666666666667,  0.069362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.809458920000000,  0.500000000000000,  0.069362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.809458920000000,  0.833333333333333,  0.069362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.809458920000000,  0.166666666666667,  0.569362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 11    coordinates: [  0.809458920000000,  0.500000000000000,  0.569362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.809458920000000,  0.833333333333333,  0.569362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 19    coordinates: [  0.690541080000000,  0.000000000000000,  0.430637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.690541080000000,  0.333333333333333,  0.430637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.690541080000000,  0.666666666666667,  0.430637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.690541080000000,  0.000000000000000,  0.930637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.690541080000000,  0.333333333333333,  0.930637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.690541080000000,  0.666666666666667,  0.930637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.710508010000000,  0.000000000000000,  0.171733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.710508010000000,  0.333333333333333,  0.171733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.710508010000000,  0.666666666666667,  0.171733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.710508010000000,  0.000000000000000,  0.671733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.710508010000000,  0.333333333333333,  0.671733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.710508010000000,  0.666666666666667,  0.671733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 31    coordinates: [  0.289491990000000,  0.000000000000000,  0.328266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.289491990000000,  0.333333333333333,  0.328266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 33    coordinates: [  0.289491990000000,  0.666666666666667,  0.328266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.289491990000000,  0.000000000000000,  0.828266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.289491990000000,  0.333333333333333,  0.828266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.289491990000000,  0.666666666666667,  0.828266125000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.309458920000000,  0.000000000000000,  0.069362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 38    coordinates: [  0.309458920000000,  0.333333333333333,  0.069362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 39    coordinates: [  0.309458920000000,  0.666666666666667,  0.069362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 40    coordinates: [  0.309458920000000,  0.000000000000000,  0.569362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 41    coordinates: [  0.309458920000000,  0.333333333333333,  0.569362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 42    coordinates: [  0.309458920000000,  0.666666666666667,  0.569362010000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 43    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 45    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 46    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 48    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 49    coordinates: [  0.190541080000000,  0.166666666666667,  0.430637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 50    coordinates: [  0.190541080000000,  0.500000000000000,  0.430637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 51    coordinates: [  0.190541080000000,  0.833333333333333,  0.430637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 52    coordinates: [  0.190541080000000,  0.166666666666667,  0.930637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 53    coordinates: [  0.190541080000000,  0.500000000000000,  0.930637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 54    coordinates: [  0.190541080000000,  0.833333333333333,  0.930637990000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 55    coordinates: [  0.210508010000000,  0.166666666666667,  0.171733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 56    coordinates: [  0.210508010000000,  0.500000000000000,  0.171733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 57    coordinates: [  0.210508010000000,  0.833333333333333,  0.171733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 58    coordinates: [  0.210508010000000,  0.166666666666667,  0.671733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 59    coordinates: [  0.210508010000000,  0.500000000000000,  0.671733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 60    coordinates: [  0.210508010000000,  0.833333333333333,  0.671733875000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Nb # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 62    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 63    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 65    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 66    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 67    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 69    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 70    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 72    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: O  # 73    coordinates: [  0.647680880000000,  0.166666666666667,  0.412705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.647680880000000,  0.500000000000000,  0.412705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.647680880000000,  0.833333333333333,  0.412705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.647680880000000,  0.166666666666667,  0.912705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.647680880000000,  0.500000000000000,  0.912705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.647680880000000,  0.833333333333333,  0.912705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.658715010000000,  0.166666666666667,  0.160214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.658715010000000,  0.500000000000000,  0.160214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.658715010000000,  0.833333333333333,  0.160214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.658715010000000,  0.166666666666667,  0.660214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.658715010000000,  0.500000000000000,  0.660214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.658715010000000,  0.833333333333333,  0.660214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.841284990000000,  0.000000000000000,  0.339785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.841284990000000,  0.333333333333333,  0.339785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.841284990000000,  0.666666666666667,  0.339785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.841284990000000,  0.000000000000000,  0.839785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.841284990000000,  0.333333333333333,  0.839785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.841284990000000,  0.666666666666667,  0.839785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.852319120000000,  0.000000000000000,  0.087294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.852319120000000,  0.333333333333333,  0.087294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.852319120000000,  0.666666666666667,  0.087294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.852319120000000,  0.000000000000000,  0.587294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.852319120000000,  0.333333333333333,  0.587294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.852319120000000,  0.666666666666667,  0.587294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.147680880000000,  0.000000000000000,  0.412705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 104    coordinates: [  0.147680880000000,  0.333333333333333,  0.412705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 105    coordinates: [  0.147680880000000,  0.666666666666667,  0.412705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 106    coordinates: [  0.147680880000000,  0.000000000000000,  0.912705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 107    coordinates: [  0.147680880000000,  0.333333333333333,  0.912705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 108    coordinates: [  0.147680880000000,  0.666666666666667,  0.912705675000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 109    coordinates: [  0.158715010000000,  0.000000000000000,  0.160214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 110    coordinates: [  0.158715010000000,  0.333333333333333,  0.160214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 111    coordinates: [  0.158715010000000,  0.666666666666667,  0.160214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 112    coordinates: [  0.158715010000000,  0.000000000000000,  0.660214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 113    coordinates: [  0.158715010000000,  0.333333333333333,  0.660214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 114    coordinates: [  0.158715010000000,  0.666666666666667,  0.660214270000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 115    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 116    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 117    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 119    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 120    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 121    coordinates: [  0.341284990000000,  0.166666666666667,  0.339785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 122    coordinates: [  0.341284990000000,  0.500000000000000,  0.339785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 123    coordinates: [  0.341284990000000,  0.833333333333333,  0.339785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 124    coordinates: [  0.341284990000000,  0.166666666666667,  0.839785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 125    coordinates: [  0.341284990000000,  0.500000000000000,  0.839785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 126    coordinates: [  0.341284990000000,  0.833333333333333,  0.839785730000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 127    coordinates: [  0.352319120000000,  0.166666666666667,  0.087294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 128    coordinates: [  0.352319120000000,  0.500000000000000,  0.087294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 129    coordinates: [  0.352319120000000,  0.833333333333333,  0.087294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 130    coordinates: [  0.352319120000000,  0.166666666666667,  0.587294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 131    coordinates: [  0.352319120000000,  0.500000000000000,  0.587294325000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 132    coordinates: [  0.352319120000000,  0.833333333333333,  0.587294325000000 ]    mass: 15.999400    reduced_to: 97born_effective_charge:- # 1 (Li)  - [  1.090807210000000,  0.000000000000000,  0.077287080000000 ]  - [  0.000000000000000,  1.017533500000000,  0.000000000000000 ]  - [  0.119476470000000,  0.000000000000000,  1.268013990000000 ]- # 2 (Li)  - [  1.224373810000000,  0.000000000000000,  0.071054950000000 ]  - [  0.000000000000000,  1.024827050000000,  0.000000000000000 ]  - [ -0.017981610000000, -0.000000000000000,  0.608006790000000 ]- # 3 (Li)  - [  0.824242310000000, -0.000000000000000, -0.286708500000000 ]  - [  0.000000000000000,  0.661121200000000, -0.000000000000000 ]  - [ -0.216816150000000,  0.000000000000000,  1.505928870000000 ]- # 4 (Li)  - [  1.224373810000000,  0.000000000000000,  0.071054950000000 ]  - [  0.000000000000000,  1.024827050000000,  0.000000000000000 ]  - [ -0.017981610000000, -0.000000000000000,  0.608006790000000 ]- # 5 (Li)  - [  1.090807210000000,  0.000000000000000,  0.077287080000000 ]  - [  0.000000000000000,  1.017533500000000,  0.000000000000000 ]  - [  0.119476470000000,  0.000000000000000,  1.268013990000000 ]- # 6 (Nb)  - [  5.975628250000000, -0.000000000000000,  0.244447520000000 ]  - [ -0.000000000000000,  8.263051300000001,  0.000000000000000 ]  - [  0.234879930000000, -0.000000000000000,  5.585800740000000 ]- # 7 (O)  - [ -2.971945030000000, -0.000000000000000,  0.725169020000000 ]  - [ -0.000000000000000, -1.697019870000000,  0.000000000000000 ]  - [  0.634501740000000,  0.000000000000000, -1.789473540000000 ]- # 8 (O)  - [ -2.041199100000000, -0.000000000000000, -0.796538660000000 ]  - [ -0.000000000000000, -1.724328280000000, -0.000000000000000 ]  - [ -0.708348950000000, -0.000000000000000, -3.135405050000000 ]- # 9 (O)  - [ -1.403944350000000,  0.000000000000000, -0.111683790000000 ]  - [  0.000000000000000, -6.166197320000000, -0.000000000000000 ]  - [ -0.073359070000000,  0.000000000000000, -0.994014000000000 ]- # 10 (O)  - [ -2.041199100000000, -0.000000000000000, -0.796538660000000 ]  - [ -0.000000000000000, -1.724328280000000, -0.000000000000000 ]  - [ -0.708348950000000, -0.000000000000000, -3.135405050000000 ]- # 11 (O)  - [ -2.971945030000000, -0.000000000000000,  0.725169020000000 ]  - [ -0.000000000000000, -1.697019870000000,  0.000000000000000 ]  - [  0.634501740000000,  0.000000000000000, -1.789473540000000 ]dielectric_constant:  - [  3.899686380000000,  0.000000000000000,  0.076335680000000 ]  - [  0.000000000000000,  4.350981890000000,  0.000000000000000 ]  - [  0.076358360000000,  0.000000000000000,  3.835531140000000 ]displacements:- atom:    1  displacement:    [   0.0099999992086681,  0.0000000000000000,  0.0000039782705895 ]  forces:  - [  -0.0458886600000000,  0.0000000000000000,  0.0069734200000000 ]  - [  -0.0004214400000000,  0.0005167900000000, -0.0003154100000000 ]  - [  -0.0004214400000000, -0.0005167900000000, -0.0003154100000000 ]  - [  -0.0005731900000000,  0.0000000000000000, -0.0005416900000000 ]  - 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[  -0.0003401400000000,  0.0000604900000000, -0.0004760200000000 ]  - [  -0.0003401400000000, -0.0000604900000000, -0.0004760200000000 ]  - [  -0.0009190300000000,  0.0000000000000000, -0.0008344400000000 ]  - [  -0.0002052000000000,  0.0001201100000000, -0.0000285800000000 ]  - [  -0.0002052000000000, -0.0001201100000000, -0.0000285800000000 ]  - [  -0.0036212900000000,  0.0000000000000000,  0.0014120500000000 ]  - [  -0.0008530900000000,  0.0001720100000000,  0.0001404000000000 ]  - [  -0.0008530900000000, -0.0001720100000000,  0.0001404000000000 ]- atom:    1  displacement:    [  -0.0099999992086681,  0.0000000000000000, -0.0000039782705895 ]  forces:  - [   0.0468640100000000,  0.0000000000000000, -0.0077880300000000 ]  - [   0.0002336500000000, -0.0002406500000000,  0.0000100500000000 ]  - [   0.0002336500000000,  0.0002406500000000,  0.0000100500000000 ]  - [   0.0003668900000000,  0.0000000000000000,  0.0002185900000000 ]  - [   0.0000037500000000,  0.0001352900000000, -0.0000869200000000 ]  - 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