# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b41b2231-dff5-4721-83c8-a4f142b15200/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 LiCuS / Pnma (62) / materials id 753826](https://mdr.nims.go.jp/datasets/082f6a16-1c8a-41d0-9743-bf7e19e2559b)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    12.091318579999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.665473060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.665917550000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.078473020000000,  0.750000000000000,  0.750254470000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.421526980000000,  0.250000000000000,  0.250254470000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.578473020000000,  0.750000000000000,  0.749745530000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.921526980000000,  0.250000000000000,  0.249745530000000 ]    mass: 6.941000  - symbol: Cu # 5    coordinates: [  0.250016450000000,  0.750000000000000,  0.250476930000000 ]    mass: 63.546000  - symbol: Cu # 6    coordinates: [  0.249983550000000,  0.250000000000000,  0.750476930000000 ]    mass: 63.546000  - symbol: Cu # 7    coordinates: [  0.750016450000000,  0.750000000000000,  0.249523070000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.749983550000000,  0.250000000000000,  0.749523070000000 ]    mass: 63.546000  - symbol: S  # 9    coordinates: [  0.124299980000000,  0.250000000000000,  0.250313360000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.375700020000000,  0.750000000000000,  0.750313360000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.624299980000000,  0.250000000000000,  0.249686640000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.875700020000000,  0.750000000000000,  0.749686640000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.082703965939172,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.272816082298529,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.272783003534818 ] # c*unit_cell:  lattice:  - [    12.091318579999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.665473060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.665917550000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.078473020000000,  0.750000000000000,  0.750254470000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.421526980000000,  0.250000000000000,  0.250254470000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.578473020000000,  0.750000000000000,  0.749745530000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.921526980000000,  0.250000000000000,  0.249745530000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Cu # 5    coordinates: [  0.250016450000000,  0.750000000000000,  0.250476930000000 ]    mass: 63.546000    reduced_to: 5  - symbol: Cu # 6    coordinates: [  0.249983550000000,  0.250000000000000,  0.750476930000000 ]    mass: 63.546000    reduced_to: 6  - symbol: Cu # 7    coordinates: [  0.750016450000000,  0.750000000000000,  0.249523070000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 8    coordinates: [  0.749983550000000,  0.250000000000000,  0.749523070000000 ]    mass: 63.546000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.124299980000000,  0.250000000000000,  0.250313360000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.375700020000000,  0.750000000000000,  0.750313360000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.624299980000000,  0.250000000000000,  0.249686640000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.875700020000000,  0.750000000000000,  0.749686640000000 ]    mass: 32.065000    reduced_to: 12supercell:  lattice:  - [    12.091318579999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.661892240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.997752650000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.078473020000000,  0.187500000000000,  0.250084823333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.078473020000000,  0.437500000000000,  0.250084823333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.078473020000000,  0.687500000000000,  0.250084823333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.078473020000000,  0.937500000000000,  0.250084823333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.078473020000000,  0.187500000000000,  0.583418156666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.078473020000000,  0.437500000000000,  0.583418156666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.078473020000000,  0.687500000000000,  0.583418156666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.078473020000000,  0.937500000000000,  0.583418156666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.078473020000000,  0.187500000000000,  0.916751490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.078473020000000,  0.437500000000000,  0.916751490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.078473020000000,  0.687500000000000,  0.916751490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.078473020000000,  0.937500000000000,  0.916751490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.421526980000000,  0.062500000000000,  0.083418156666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.421526980000000,  0.312500000000000,  0.083418156666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.421526980000000,  0.562500000000000,  0.083418156666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.421526980000000,  0.812500000000000,  0.083418156666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.421526980000000,  0.062500000000000,  0.416751490000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.421526980000000,  0.312500000000000,  0.416751490000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 19    coordinates: [  0.421526980000000,  0.562500000000000,  0.416751490000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 20    coordinates: [  0.421526980000000,  0.812500000000000,  0.416751490000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 21    coordinates: [  0.421526980000000,  0.062500000000000,  0.750084823333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 22    coordinates: [  0.421526980000000,  0.312500000000000,  0.750084823333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 23    coordinates: [  0.421526980000000,  0.562500000000000,  0.750084823333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 24    coordinates: [  0.421526980000000,  0.812500000000000,  0.750084823333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 25    coordinates: [  0.578473020000000,  0.187500000000000,  0.249915176666667 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.578473020000000,  0.437500000000000,  0.249915176666667 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.578473020000000,  0.687500000000000,  0.249915176666667 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.578473020000000,  0.937500000000000,  0.249915176666667 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.578473020000000,  0.187500000000000,  0.583248510000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.578473020000000,  0.437500000000000,  0.583248510000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 31    coordinates: [  0.578473020000000,  0.687500000000000,  0.583248510000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 32    coordinates: [  0.578473020000000,  0.937500000000000,  0.583248510000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 33    coordinates: [  0.578473020000000,  0.187500000000000,  0.916581843333333 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 34    coordinates: [  0.578473020000000,  0.437500000000000,  0.916581843333333 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 35    coordinates: [  0.578473020000000,  0.687500000000000,  0.916581843333333 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 36    coordinates: [  0.578473020000000,  0.937500000000000,  0.916581843333333 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 37    coordinates: [  0.921526980000000,  0.062500000000000,  0.083248510000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.921526980000000,  0.312500000000000,  0.083248510000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 39    coordinates: [  0.921526980000000,  0.562500000000000,  0.083248510000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 40    coordinates: [  0.921526980000000,  0.812500000000000,  0.083248510000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 41    coordinates: [  0.921526980000000,  0.062500000000000,  0.416581843333333 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 42    coordinates: [  0.921526980000000,  0.312500000000000,  0.416581843333333 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 43    coordinates: [  0.921526980000000,  0.562500000000000,  0.416581843333333 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 44    coordinates: [  0.921526980000000,  0.812500000000000,  0.416581843333333 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 45    coordinates: [  0.921526980000000,  0.062500000000000,  0.749915176666667 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 46    coordinates: [  0.921526980000000,  0.312500000000000,  0.749915176666667 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 47    coordinates: [  0.921526980000000,  0.562500000000000,  0.749915176666667 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 48    coordinates: [  0.921526980000000,  0.812500000000000,  0.749915176666667 ]    mass: 6.941000    reduced_to: 37  - symbol: Cu # 49    coordinates: [  0.250016450000000,  0.187500000000000,  0.083492310000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 50    coordinates: [  0.250016450000000,  0.437500000000000,  0.083492310000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 51    coordinates: [  0.250016450000000,  0.687500000000000,  0.083492310000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 52    coordinates: [  0.250016450000000,  0.937500000000000,  0.083492310000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 53    coordinates: [  0.250016450000000,  0.187500000000000,  0.416825643333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 54    coordinates: [  0.250016450000000,  0.437500000000000,  0.416825643333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 55    coordinates: [  0.250016450000000,  0.687500000000000,  0.416825643333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 56    coordinates: [  0.250016450000000,  0.937500000000000,  0.416825643333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 57    coordinates: [  0.250016450000000,  0.187500000000000,  0.750158976666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 58    coordinates: [  0.250016450000000,  0.437500000000000,  0.750158976666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 59    coordinates: [  0.250016450000000,  0.687500000000000,  0.750158976666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 60    coordinates: [  0.250016450000000,  0.937500000000000,  0.750158976666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 61    coordinates: [  0.249983550000000,  0.062500000000000,  0.250158976666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 62    coordinates: [  0.249983550000000,  0.312500000000000,  0.250158976666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 63    coordinates: [  0.249983550000000,  0.562500000000000,  0.250158976666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 64    coordinates: [  0.249983550000000,  0.812500000000000,  0.250158976666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 65    coordinates: [  0.249983550000000,  0.062500000000000,  0.583492310000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 66    coordinates: [  0.249983550000000,  0.312500000000000,  0.583492310000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 67    coordinates: [  0.249983550000000,  0.562500000000000,  0.583492310000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 68    coordinates: [  0.249983550000000,  0.812500000000000,  0.583492310000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 69    coordinates: [  0.249983550000000,  0.062500000000000,  0.916825643333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 70    coordinates: [  0.249983550000000,  0.312500000000000,  0.916825643333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 71    coordinates: [  0.249983550000000,  0.562500000000000,  0.916825643333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 72    coordinates: [  0.249983550000000,  0.812500000000000,  0.916825643333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 73    coordinates: [  0.750016450000000,  0.187500000000000,  0.083174356666667 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 74    coordinates: [  0.750016450000000,  0.437500000000000,  0.083174356666667 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 75    coordinates: [  0.750016450000000,  0.687500000000000,  0.083174356666667 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 76    coordinates: [  0.750016450000000,  0.937500000000000,  0.083174356666667 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 77    coordinates: [  0.750016450000000,  0.187500000000000,  0.416507690000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 78    coordinates: [  0.750016450000000,  0.437500000000000,  0.416507690000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 79    coordinates: [  0.750016450000000,  0.687500000000000,  0.416507690000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 80    coordinates: [  0.750016450000000,  0.937500000000000,  0.416507690000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 81    coordinates: [  0.750016450000000,  0.187500000000000,  0.749841023333333 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 82    coordinates: [  0.750016450000000,  0.437500000000000,  0.749841023333333 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 83    coordinates: [  0.750016450000000,  0.687500000000000,  0.749841023333333 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 84    coordinates: [  0.750016450000000,  0.937500000000000,  0.749841023333333 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 85    coordinates: [  0.749983550000000,  0.062500000000000,  0.249841023333333 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 86    coordinates: [  0.749983550000000,  0.312500000000000,  0.249841023333333 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 87    coordinates: [  0.749983550000000,  0.562500000000000,  0.249841023333333 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 88    coordinates: [  0.749983550000000,  0.812500000000000,  0.249841023333333 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 89    coordinates: [  0.749983550000000,  0.062500000000000,  0.583174356666667 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 90    coordinates: [  0.749983550000000,  0.312500000000000,  0.583174356666667 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 91    coordinates: [  0.749983550000000,  0.562500000000000,  0.583174356666667 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 92    coordinates: [  0.749983550000000,  0.812500000000000,  0.583174356666667 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 93    coordinates: [  0.749983550000000,  0.062500000000000,  0.916507690000000 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 94    coordinates: [  0.749983550000000,  0.312500000000000,  0.916507690000000 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 95    coordinates: [  0.749983550000000,  0.562500000000000,  0.916507690000000 ]    mass: 63.546000    reduced_to: 85  - symbol: Cu # 96    coordinates: [  0.749983550000000,  0.812500000000000,  0.916507690000000 ]    mass: 63.546000    reduced_to: 85  - symbol: S  # 97    coordinates: [  0.124299980000000,  0.062500000000000,  0.083437786666667 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 98    coordinates: [  0.124299980000000,  0.312500000000000,  0.083437786666667 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 99    coordinates: [  0.124299980000000,  0.562500000000000,  0.083437786666667 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 100    coordinates: [  0.124299980000000,  0.812500000000000,  0.083437786666667 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 101    coordinates: [  0.124299980000000,  0.062500000000000,  0.416771120000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 102    coordinates: [  0.124299980000000,  0.312500000000000,  0.416771120000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 103    coordinates: [  0.124299980000000,  0.562500000000000,  0.416771120000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 104    coordinates: [  0.124299980000000,  0.812500000000000,  0.416771120000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 105    coordinates: [  0.124299980000000,  0.062500000000000,  0.750104453333333 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 106    coordinates: [  0.124299980000000,  0.312500000000000,  0.750104453333333 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 107    coordinates: [  0.124299980000000,  0.562500000000000,  0.750104453333333 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 108    coordinates: [  0.124299980000000,  0.812500000000000,  0.750104453333333 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 109    coordinates: [  0.375700020000000,  0.187500000000000,  0.250104453333333 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 110    coordinates: [  0.375700020000000,  0.437500000000000,  0.250104453333333 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 111    coordinates: [  0.375700020000000,  0.687500000000000,  0.250104453333333 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 112    coordinates: [  0.375700020000000,  0.937500000000000,  0.250104453333333 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 113    coordinates: [  0.375700020000000,  0.187500000000000,  0.583437786666667 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 114    coordinates: [  0.375700020000000,  0.437500000000000,  0.583437786666667 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 115    coordinates: [  0.375700020000000,  0.687500000000000,  0.583437786666667 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 116    coordinates: [  0.375700020000000,  0.937500000000000,  0.583437786666667 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 117    coordinates: [  0.375700020000000,  0.187500000000000,  0.916771120000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 118    coordinates: [  0.375700020000000,  0.437500000000000,  0.916771120000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 119    coordinates: [  0.375700020000000,  0.687500000000000,  0.916771120000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 120    coordinates: [  0.375700020000000,  0.937500000000000,  0.916771120000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 121    coordinates: [  0.624299980000000,  0.062500000000000,  0.083228880000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 122    coordinates: [  0.624299980000000,  0.312500000000000,  0.083228880000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 123    coordinates: [  0.624299980000000,  0.562500000000000,  0.083228880000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 124    coordinates: [  0.624299980000000,  0.812500000000000,  0.083228880000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 125    coordinates: [  0.624299980000000,  0.062500000000000,  0.416562213333333 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 126    coordinates: [  0.624299980000000,  0.312500000000000,  0.416562213333333 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 127    coordinates: [  0.624299980000000,  0.562500000000000,  0.416562213333333 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 128    coordinates: [  0.624299980000000,  0.812500000000000,  0.416562213333333 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 129    coordinates: [  0.624299980000000,  0.062500000000000,  0.749895546666667 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 130    coordinates: [  0.624299980000000,  0.312500000000000,  0.749895546666667 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 131    coordinates: [  0.624299980000000,  0.562500000000000,  0.749895546666667 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 132    coordinates: [  0.624299980000000,  0.812500000000000,  0.749895546666667 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 133    coordinates: [  0.875700020000000,  0.187500000000000,  0.249895546666667 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 134    coordinates: [  0.875700020000000,  0.437500000000000,  0.249895546666667 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 135    coordinates: [  0.875700020000000,  0.687500000000000,  0.249895546666667 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 136    coordinates: [  0.875700020000000,  0.937500000000000,  0.249895546666667 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 137    coordinates: [  0.875700020000000,  0.187500000000000,  0.583228880000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 138    coordinates: [  0.875700020000000,  0.437500000000000,  0.583228880000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 139    coordinates: [  0.875700020000000,  0.687500000000000,  0.583228880000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 140    coordinates: [  0.875700020000000,  0.937500000000000,  0.583228880000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 141    coordinates: [  0.875700020000000,  0.187500000000000,  0.916562213333333 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 142    coordinates: [  0.875700020000000,  0.437500000000000,  0.916562213333333 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 143    coordinates: [  0.875700020000000,  0.687500000000000,  0.916562213333333 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 144    coordinates: [  0.875700020000000,  0.937500000000000,  0.916562213333333 ]    mass: 32.065000    reduced_to: 133born_effective_charge:- # 1 (Li)  - [  1.394553090000000,  0.000000000000000,  0.000327910000000 ]  - [  0.000000000000000,  1.283464150000000,  0.000000000000000 ]  - [ -0.000038870000000,  0.000000000000000,  1.283584110000000 ]- # 2 (Li)  - [  1.394553090000000,  0.000000000000000, -0.000327910000000 ]  - [  0.000000000000000,  1.283464150000000,  0.000000000000000 ]  - [  0.000038870000000,  0.000000000000000,  1.283584110000000 ]- # 3 (Li)  - [  1.394553090000000,  0.000000000000000, -0.000327910000000 ]  - [  0.000000000000000,  1.283464150000000,  0.000000000000000 ]  - [  0.000038870000000,  0.000000000000000,  1.283584110000000 ]- # 4 (Li)  - [  1.394553090000000,  0.000000000000000,  0.000327910000000 ]  - [  0.000000000000000,  1.283464150000000,  0.000000000000000 ]  - [ -0.000038870000000,  0.000000000000000,  1.283584110000000 ]- # 5 (Cu)  - [  0.711872920000000,  0.000000000000000, -0.000162820000000 ]  - [  0.000000000000000,  1.176965560000000,  0.000000000000000 ]  - [ -0.000224570000000,  0.000000000000000,  1.177423700000000 ]- # 6 (Cu)  - [  0.711872920000000,  0.000000000000000,  0.000162820000000 ]  - [  0.000000000000000,  1.176965560000000,  0.000000000000000 ]  - [  0.000224570000000,  0.000000000000000,  1.177423700000000 ]- # 7 (Cu)  - [  0.711872920000000,  0.000000000000000,  0.000162820000000 ]  - [  0.000000000000000,  1.176965560000000,  0.000000000000000 ]  - [  0.000224570000000,  0.000000000000000,  1.177423700000000 ]- # 8 (Cu)  - [  0.711872920000000,  0.000000000000000, -0.000162820000000 ]  - [  0.000000000000000,  1.176965560000000,  0.000000000000000 ]  - [ -0.000224570000000,  0.000000000000000,  1.177423700000000 ]- # 9 (S)  - [ -2.106426010000000,  0.000000000000000, -0.001079130000000 ]  - [  0.000000000000000, -2.460429710000000,  0.000000000000000 ]  - [ -0.000387280000000,  0.000000000000000, -2.461007810000000 ]- # 10 (S)  - [ -2.106426010000000,  0.000000000000000,  0.001079130000000 ]  - [  0.000000000000000, -2.460429710000000,  0.000000000000000 ]  - [  0.000387280000000,  0.000000000000000, -2.461007810000000 ]- # 11 (S)  - [ -2.106426010000000,  0.000000000000000,  0.001079130000000 ]  - [  0.000000000000000, -2.460429710000000,  0.000000000000000 ]  - [  0.000387280000000,  0.000000000000000, -2.461007810000000 ]- # 12 (S)  - [ -2.106426010000000,  0.000000000000000, -0.001079130000000 ]  - [  0.000000000000000, -2.460429710000000,  0.000000000000000 ]  - [ -0.000387280000000,  0.000000000000000, -2.461007810000000 ]dielectric_constant:  - [  7.263650130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.389308800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.391958660000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0130957100000000, -0.0000055600000000,  0.0004910700000000 ]  - [  -0.0130957100000000,  0.0000055600000000,  0.0004910700000000 ]  - [  -0.0131484200000000,  0.0001124100000000,  0.0005742700000000 ]  - [  -0.0131484200000000, -0.0001124100000000,  0.0005742700000000 ]  - [  -0.0130951100000000, -0.0000060900000000,  0.0005263000000000 ]  - [  -0.0130951100000000,  0.0000060900000000,  0.0005263000000000 ]  - [  -0.0040061600000000, -0.0004703700000000, -0.0010102500000000 ]  - [  -0.0040061600000000,  0.0004703700000000, -0.0010102500000000 ]  - [  -0.0057485300000000, -0.0001286500000000, -0.0005314100000000 ]  - [  -0.0057485300000000,  0.0001286500000000, -0.0005314100000000 ]  - [  -0.0040040200000000, -0.0004710700000000, -0.0000344200000000 ]  - [  -0.0040040200000000,  0.0004710700000000, -0.0000344200000000 ]  - [  -0.0057479000000000, -0.0001291300000000, -0.0005125300000000 ]  - [  -0.0057479000000000,  0.0001291300000000, -0.0005125300000000 ]  - [  -0.0057052600000000, -0.0000034100000000, -0.0005210400000000 ]  - [  -0.0057052600000000,  0.0000034100000000, -0.0005210400000000 ]  - [  -0.0058239200000000, -0.0000124000000000, -0.0005222400000000 ]  - [  -0.0058239200000000,  0.0000124000000000, -0.0005222400000000 ]  - [   0.0052156400000000,  0.0000000000000000, -0.0005227400000000 ]  - [   0.0056000900000000, -0.0001410400000000, -0.0005214600000000 ]  - [   0.0057510200000000,  0.0000000000000000, -0.0005220600000000 ]  - [   0.0056000900000000,  0.0001410400000000, -0.0005214600000000 ]  - [   0.0055768400000000,  0.0000000000000000, -0.0005685600000000 ]  - [   0.0058120400000000,  0.0000727200000000, -0.0004335800000000 ]  - [   0.0057804300000000,  0.0000000000000000, -0.0005270600000000 ]  - [   0.0058120400000000, -0.0000727200000000, -0.0004335800000000 ]  - [   0.0055744600000000,  0.0000000000000000, -0.0004722200000000 ]  - [   0.0058123100000000,  0.0000718400000000, -0.0006091100000000 ]  - [   0.0057807400000000,  0.0000000000000000, -0.0005159000000000 ]  - [   0.0058123100000000, -0.0000718400000000, -0.0006091100000000 ]  - [  -0.0067803500000000, -0.0004065200000000,  0.0001415300000000 ]  - [  -0.0067803500000000,  0.0004065200000000,  0.0001415300000000 ]  - [  -0.0059498900000000,  0.0000661400000000,  0.0005176100000000 ]  - [  -0.0059498900000000, -0.0000661400000000,  0.0005176100000000 ]  - [  -0.0067800900000000, -0.0004055500000000,  0.0009020500000000 ]  - [  -0.0067800900000000,  0.0004055500000000,  0.0009020500000000 ]  - [  -0.0059500200000000,  0.0000656000000000,  0.0005263900000000 ]  - [  -0.0059500200000000, -0.0000656000000000,  0.0005263900000000 ]  - [  -0.0060111700000000, -0.0000172500000000,  0.0005219900000000 ]  - [  -0.0060111700000000,  0.0000172500000000,  0.0005219900000000 ]  - [  -0.0058435500000000,  0.0000096900000000,  0.0005209400000000 ]  - [  -0.0058435500000000, -0.0000096900000000,  0.0005209400000000 ]  - [   0.0173491900000000,  0.0000000000000000,  0.0005276400000000 ]  - [   0.0060276200000000,  0.0006410100000000,  0.0005222800000000 ]  - [   0.0059508500000000,  0.0000000000000000,  0.0005218300000000 ]  - [   0.0060276200000000, -0.0006410100000000,  0.0005222800000000 ]  - [   0.0060492100000000,  0.0000000000000000,  0.0010017400000000 ]  - [   0.0060259300000000,  0.0000134000000000,  0.0005154800000000 ]  - [   0.0058972600000000,  0.0000000000000000,  0.0005222700000000 ]  - [   0.0060259300000000, -0.0000134000000000,  0.0005154800000000 ]  - [   0.0060503400000000,  0.0000000000000000,  0.0000416800000000 ]  - [   0.0060264900000000,  0.0000126900000000,  0.0005284700000000 ]  - [   0.0058987500000000,  0.0000000000000000,  0.0005222200000000 ]  - [   0.0060264900000000, -0.0000126900000000,  0.0005284700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0326482300000000,  0.0000000000000000, -0.0001757200000000 ]  - [   0.0009858000000000, -0.0002126400000000, -0.0001626700000000 ]  - [   0.0007281100000000,  0.0000000000000000, -0.0001629200000000 ]  - [   0.0009858000000000,  0.0002126400000000, -0.0001626700000000 ]  - 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