# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f0ff8f0-1753-4e6e-a4df-0b535b3a83bd/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 Li3ClO / Pm-3m (221) / materials id 985585](https://mdr.nims.go.jp/datasets/23c11d69-7564-4fed-bfec-c6b3ceda6007)

## 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: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.837440120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.837440120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.837440120000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.260590385446848,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.260590385446848,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.260590385446848 ] # c*unit_cell:  lattice:  - [     3.837440120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.837440120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.837440120000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    11.512320360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.512320360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.512320360000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.333333333333333 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.666666666666667 ]    mass: 6.941000    reduced_to: 55  - symbol: Cl # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: O  # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 128    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 129    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 130    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 131    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 132    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 133    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 134    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 135    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Li)  - [  0.990646210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.150206040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.150206040000000 ]- # 2 (Li)  - [  1.150206040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.990646210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.150206040000000 ]- # 3 (Li)  - [  1.150206040000000,  0.000000000000000,  0.000000000000000 ]  - 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