# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/743977aa-dfff-4569-86d2-347837a200d7/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 Li3P / P6_3/mmc (194) / materials id 736](https://mdr.nims.go.jp/datasets/f001430d-aa1a-42dd-afcb-521fba7b749b)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.198336899999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.099168440000000,     3.635866400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.499941930000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.584171050000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.084171050000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.415828950000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.915828950000000 ]    mass: 6.941000  - symbol: P  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.238189555488032,     0.137518803666192,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.275037608642606,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.133334365696882 ] # c*unit_cell:  lattice:  - [     4.198336900000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.099168440000000,     3.635866400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.499941930000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.584171050000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.084171050000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.415828950000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.915828950000000 ]    mass: 6.941000    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 8supercell:  lattice:  - [    12.595010700000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.297505320000001,    10.907599200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.999883860000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.375000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.875000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.292085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.792085525000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.042085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.542085525000000 ]    mass: 6.941000    reduced_to: 55  - symbol: Li # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.207914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.707914475000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.457914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: Li # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.957914475000000 ]    mass: 6.941000    reduced_to: 91  - symbol: P  # 109    coordinates: [  0.111111110000000,  0.222222223333333,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 110    coordinates: [  0.444444443333333,  0.222222223333333,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 111    coordinates: [  0.777777776666667,  0.222222223333333,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 112    coordinates: [  0.111111110000000,  0.555555556666667,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 113    coordinates: [  0.444444443333333,  0.555555556666667,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 114    coordinates: [  0.777777776666667,  0.555555556666667,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 115    coordinates: [  0.111111110000000,  0.888888890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 116    coordinates: [  0.444444443333333,  0.888888890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 117    coordinates: [  0.777777776666667,  0.888888890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 118    coordinates: [  0.111111110000000,  0.222222223333333,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 119    coordinates: [  0.444444443333333,  0.222222223333333,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 120    coordinates: [  0.777777776666667,  0.222222223333333,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 121    coordinates: [  0.111111110000000,  0.555555556666667,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 122    coordinates: [  0.444444443333333,  0.555555556666667,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 123    coordinates: [  0.777777776666667,  0.555555556666667,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 124    coordinates: [  0.111111110000000,  0.888888890000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 125    coordinates: [  0.444444443333333,  0.888888890000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 126    coordinates: [  0.777777776666667,  0.888888890000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 127    coordinates: [  0.222222223333333,  0.111111110000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 128    coordinates: [  0.555555556666667,  0.111111110000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 129    coordinates: [  0.888888890000000,  0.111111110000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 130    coordinates: [  0.222222223333333,  0.444444443333333,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 131    coordinates: [  0.555555556666667,  0.444444443333333,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 132    coordinates: [  0.888888890000000,  0.444444443333333,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 133    coordinates: [  0.222222223333333,  0.777777776666667,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 134    coordinates: [  0.555555556666667,  0.777777776666667,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 135    coordinates: [  0.888888890000000,  0.777777776666667,  0.375000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 136    coordinates: [  0.222222223333333,  0.111111110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 137    coordinates: [  0.555555556666667,  0.111111110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 138    coordinates: [  0.888888890000000,  0.111111110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 139    coordinates: [  0.222222223333333,  0.444444443333333,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 140    coordinates: [  0.555555556666667,  0.444444443333333,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 141    coordinates: [  0.888888890000000,  0.444444443333333,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 142    coordinates: [  0.222222223333333,  0.777777776666667,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 143    coordinates: [  0.555555556666667,  0.777777776666667,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127  - symbol: P  # 144    coordinates: [  0.888888890000000,  0.777777776666667,  0.875000000000000 ]    mass: 30.973762    reduced_to: 127born_effective_charge:- # 1 (Li)  - [  0.990097090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.990097090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.501225400000000 ]- # 2 (Li)  - [  0.990097090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.990097090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.501225400000000 ]- # 3 (Li)  - [  0.783273050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.783273050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.018675740000000 ]- # 4 (Li)  - [  0.783273050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.783273050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.018675740000000 ]- # 5 (Li)  - [  0.783273050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.783273050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.018675740000000 ]- # 6 (Li)  - [  0.783273050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.783273050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.018675740000000 ]- # 7 (P)  - [ -2.556643190000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.556643190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.538576880000000 ]- # 8 (P)  - [ -2.556643190000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.556643190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.538576880000000 ]dielectric_constant:  - [  7.079209010000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  7.079209010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.413567400000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0519648400000000,  0.0003325900000000,  0.0000000000000000 ]  - [   0.0010721400000000,  0.0002544300000000,  0.0000000000000000 ]  - [   0.0010658500000000, -0.0002637400000000,  0.0000000000000000 ]  - [  -0.0001455300000000, -0.0004395600000000,  0.0000000000000000 ]  - [  -0.0001513300000000,  0.0004495400000000,  0.0000000000000000 ]  - [   0.0002362300000000,  0.0000056300000000,  0.0000000000000000 ]  - [  -0.0001434600000000, -0.0009606500000000,  0.0000000000000000 ]  - [   0.0002364400000000,  0.0000046000000000,  0.0000000000000000 ]  - [  -0.0001525200000000,  0.0009651000000000,  0.0000000000000000 ]  - [  -0.0000668700000000,  0.0000008900000000,  0.0000000000000000 ]  - 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[   0.0000294700000000, -0.0001364100000000,  0.0000195200000000 ]  - [   0.0000320300000000,  0.0001469300000000, -0.0000178300000000 ]  - [  -0.0003883400000000,  0.0001672200000000, -0.0004649000000000 ]  - [  -0.0003772200000000, -0.0001607300000000,  0.0004810800000000 ]  - [   0.0005545400000000, -0.0000012300000000,  0.0000070400000000 ]  - [  -0.0000403600000000, -0.0003399500000000,  0.0006716200000000 ]  - [  -0.0002135600000000,  0.0000033300000000,  0.0000034100000000 ]  - [  -0.0000432800000000,  0.0003476700000000, -0.0006640600000000 ]  - [  -0.0000979100000000,  0.0000001800000000, -0.0000089300000000 ]  - [   0.0000294700000000, -0.0001364100000000, -0.0000195200000000 ]  - [   0.0000320300000000,  0.0001469300000000,  0.0000178300000000 ]  - [  -0.0003883400000000,  0.0001672200000000,  0.0004649000000000 ]  - [  -0.0003772200000000, -0.0001607300000000, -0.0004810800000000 ]  - [   0.0005545400000000, -0.0000012300000000, -0.0000070400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - 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