# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02decfe1-0637-4312-bf97-87a94c2db191/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 Li2CaGe / Fm-3m (225) / materials id 865986](https://mdr.nims.go.jp/datasets/342e54a4-644d-42b3-8aba-43bd492357ae)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.269531570000000,     3.269531570000000 ] # a  - [     3.269531570000000,     0.000000000000000,     3.269531570000000 ] # b  - [     3.269531570000000,     3.269531570000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ge # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.152927105701567,     0.152927105701567,     0.152927105701567 ] # a*  - [     0.152927105701567,    -0.152927105701567,     0.152927105701567 ] # b*  - [     0.152927105701567,     0.152927105701567,    -0.152927105701567 ] # c*unit_cell:  lattice:  - [     6.539063140000000,     0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     6.539063140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.539063140000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 13supercell:  lattice:  - [    13.078126279999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.078126279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.078126279999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 17    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 29    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 30    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 31    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 32    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 49    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 50    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 51    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 52    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 54    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 55    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 56    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 57    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 58    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 59    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 60    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 61    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 62    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 63    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 64    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Ca # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ge # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 106    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 107    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 108    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 109    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 111    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 112    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 113    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 114    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 115    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 116    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 117    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 118    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 119    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 120    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 121    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 122    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 123    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 124    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 125    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 126    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 127    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 97born_effective_charge:- # 1 (Li)  - [  0.122225130000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.122225130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.122225130000000 ]- # 2 (Li)  - [  0.122225130000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.122225130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.122225130000000 ]- # 3 (Ca)  - [  0.990268230000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.990268230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.990268230000000 ]- # 4 (Ge)  - [ -1.234718490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.234718490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.234718490000000 ]dielectric_constant:  - 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