# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c909143-bb54-4851-bb9d-9f7bf64c0420/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 Na3Li3Sc2F12 / Ia-3d (230) / materials id 14023](https://mdr.nims.go.jp/datasets/fe35e995-1077-404c-af72-0710c1c7f690)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.262872105000000,     6.262872105000000,     6.262872105000000 ] # a  - [     6.262872105000000,    -6.262872105000000,     6.262872105000000 ] # b  - [     6.262872105000000,     6.262872105000000,    -6.262872105000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 6.941000  - symbol: F  # 13    coordinates: [  0.798961240000000,  0.417971760000000,  0.820445880000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.521484640000000,  0.402474120000000,  0.820445880000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.679554120000000,  0.082028240000000,  0.701038760000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.417971760000000,  0.097525880000000,  0.619010520000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.820445880000000,  0.521484640000000,  0.402474120000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.402474120000000,  0.082028240000000,  0.880989480000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.097525880000000,  0.978515360000000,  0.679554120000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.417971760000000,  0.820445880000000,  0.798961240000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.082028240000000,  0.701038760000000,  0.679554120000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.978515360000000,  0.798961240000000,  0.880989480000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.880989480000000,  0.978515360000000,  0.798961240000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.402474120000000,  0.820445880000000,  0.521484640000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.619010520000000,  0.701038760000000,  0.521484640000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.097525880000000,  0.619010520000000,  0.417971760000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.521484640000000,  0.619010520000000,  0.701038760000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.701038760000000,  0.679554120000000,  0.082028240000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.701038760000000,  0.521484640000000,  0.619010520000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.619010520000000,  0.417971760000000,  0.097525880000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.679554120000000,  0.097525880000000,  0.978515360000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.082028240000000,  0.880989480000000,  0.402474120000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.201038760000000,  0.119010520000000,  0.021484640000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.119010520000000,  0.597525880000000,  0.917971760000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.179554120000000,  0.201038760000000,  0.582028240000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.582028240000000,  0.179554120000000,  0.201038760000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.021484640000000,  0.320445880000000,  0.902474120000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.902474120000000,  0.021484640000000,  0.320445880000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.597525880000000,  0.917971760000000,  0.119010520000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.179554120000000,  0.478515360000000,  0.597525880000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.582028240000000,  0.902474120000000,  0.380989480000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.320445880000000,  0.917971760000000,  0.298961240000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.478515360000000,  0.597525880000000,  0.179554120000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.380989480000000,  0.582028240000000,  0.902474120000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.917971760000000,  0.298961240000000,  0.320445880000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.021484640000000,  0.201038760000000,  0.119010520000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.119010520000000,  0.021484640000000,  0.201038760000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.597525880000000,  0.179554120000000,  0.478515360000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.380989480000000,  0.298961240000000,  0.478515360000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.902474120000000,  0.380989480000000,  0.582028240000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.478515360000000,  0.380989480000000,  0.298961240000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.298961240000000,  0.320445880000000,  0.917971760000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.298961240000000,  0.478515360000000,  0.380989480000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.320445880000000,  0.902474120000000,  0.021484640000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.917971760000000,  0.119010520000000,  0.597525880000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.201038760000000,  0.582028240000000,  0.179554120000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.798961240000000,  0.880989480000000,  0.978515360000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.880989480000000,  0.402474120000000,  0.082028240000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.820445880000000,  0.798961240000000,  0.417971760000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.978515360000000,  0.679554120000000,  0.097525880000000 ]    mass: 18.998403  - symbol: Na # 61    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Na # 65    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769  - symbol: Na # 66    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Na # 67    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 68    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 69    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 70    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769  - symbol: Na # 71    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 22.989769  - symbol: Na # 72    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Sc # 73    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 75    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 77    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.079835575693909,     0.079835575693909 ] # a*  - [     0.079835575693909,     0.000000000000000,     0.079835575693909 ] # b*  - [     0.079835575693909,     0.079835575693909,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.525744209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.525744209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.525744209999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.219728200000000,  0.600717680000000,  0.198243560000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.350717680000000,  0.469728200000000,  0.051756440000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.051756440000000,  0.649282320000000,  0.030271800000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.149282320000000,  0.469728200000000,  0.948243560000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.051756440000000,  0.350717680000000,  0.469728200000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.280271800000000,  0.600717680000000,  0.801756440000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.780271800000000,  0.899282320000000,  0.198243560000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.600717680000000,  0.198243560000000,  0.219728200000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.649282320000000,  0.030271800000000,  0.051756440000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.350717680000000,  0.530271800000000,  0.448243560000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.448243560000000,  0.350717680000000,  0.530271800000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.469728200000000,  0.051756440000000,  0.350717680000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.301756440000000,  0.219728200000000,  0.399282320000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.469728200000000,  0.948243560000000,  0.149282320000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.399282320000000,  0.301756440000000,  0.219728200000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.030271800000000,  0.051756440000000,  0.649282320000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.219728200000000,  0.399282320000000,  0.301756440000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.948243560000000,  0.149282320000000,  0.469728200000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.198243560000000,  0.780271800000000,  0.899282320000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.600717680000000,  0.801756440000000,  0.280271800000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.969728200000000,  0.051756440000000,  0.149282320000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.698243560000000,  0.219728200000000,  0.899282320000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.301756440000000,  0.280271800000000,  0.899282320000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.899282320000000,  0.301756440000000,  0.280271800000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.600717680000000,  0.301756440000000,  0.719728200000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.719728200000000,  0.600717680000000,  0.301756440000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.219728200000000,  0.899282320000000,  0.698243560000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.448243560000000,  0.149282320000000,  0.030271800000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.350717680000000,  0.030271800000000,  0.551756440000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.448243560000000,  0.850717680000000,  0.469728200000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.149282320000000,  0.030271800000000,  0.448243560000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.551756440000000,  0.350717680000000,  0.030271800000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.850717680000000,  0.469728200000000,  0.448243560000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.149282320000000,  0.969728200000000,  0.051756440000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.051756440000000,  0.149282320000000,  0.969728200000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.030271800000000,  0.448243560000000,  0.149282320000000 ]    mass: 18.998403    reduced_to: 60  - symbol: F  # 61    coordinates: [  0.198243560000000,  0.280271800000000,  0.100717680000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.030271800000000,  0.551756440000000,  0.350717680000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 63    coordinates: [  0.100717680000000,  0.198243560000000,  0.280271800000000 ]    mass: 18.998403    reduced_to: 63  - symbol: F  # 64    coordinates: [  0.469728200000000,  0.448243560000000,  0.850717680000000 ]    mass: 18.998403    reduced_to: 64  - symbol: F  # 65    coordinates: [  0.280271800000000,  0.100717680000000,  0.198243560000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.301756440000000,  0.719728200000000,  0.600717680000000 ]    mass: 18.998403    reduced_to: 66  - symbol: F  # 67    coordinates: [  0.899282320000000,  0.698243560000000,  0.219728200000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 68    coordinates: [  0.280271800000000,  0.899282320000000,  0.301756440000000 ]    mass: 18.998403    reduced_to: 68  - symbol: F  # 69    coordinates: [  0.530271800000000,  0.448243560000000,  0.350717680000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.801756440000000,  0.280271800000000,  0.600717680000000 ]    mass: 18.998403    reduced_to: 70  - symbol: F  # 71    coordinates: [  0.198243560000000,  0.219728200000000,  0.600717680000000 ]    mass: 18.998403    reduced_to: 71  - 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symbol: Sc # 160    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 152supercell:  lattice:  - [    12.525744209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.525744209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.525744209999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 5  - 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