# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6ee98ca-de09-4232-81b9-d878a86d25b5/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 LiMgN / Pnma (62) / materials id 30156](https://mdr.nims.go.jp/datasets/cbfb0b28-9de7-4908-8d84-be3e77b22a44)

## 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:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.143685490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.476442450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.982640740000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.095964020000000,  0.250000000000000,  0.028382440000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.904035980000000,  0.750000000000000,  0.971617560000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.404035980000000,  0.750000000000000,  0.528382440000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.595964020000000,  0.250000000000000,  0.471617560000000 ]    mass: 6.941000  - symbol: N  # 5    coordinates: [  0.119447520000000,  0.750000000000000,  0.268132280000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.619447520000000,  0.750000000000000,  0.231867720000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.880552480000000,  0.250000000000000,  0.731867720000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.380552480000000,  0.250000000000000,  0.768132280000000 ]    mass: 14.006700  - symbol: Mg # 9    coordinates: [  0.644131230000000,  0.250000000000000,  0.979606870000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.855868770000000,  0.750000000000000,  0.479606870000000 ]    mass: 24.305000  - symbol: Mg # 11    coordinates: [  0.144131230000000,  0.250000000000000,  0.520393130000000 ]    mass: 24.305000  - symbol: Mg # 12    coordinates: [  0.355868770000000,  0.750000000000000,  0.020393130000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.139983766278602,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.287650382361428,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.200696789550193 ] # c*unit_cell:  lattice:  - [     7.143685490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.476442450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.982640740000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.095964020000000,  0.250000000000000,  0.028382440000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.904035980000000,  0.750000000000000,  0.971617560000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.404035980000000,  0.750000000000000,  0.528382440000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.595964020000000,  0.250000000000000,  0.471617560000000 ]    mass: 6.941000    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.119447520000000,  0.750000000000000,  0.268132280000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.619447520000000,  0.750000000000000,  0.231867720000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.880552480000000,  0.250000000000000,  0.731867720000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.380552480000000,  0.250000000000000,  0.768132280000000 ]    mass: 14.006700    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.644131230000000,  0.250000000000000,  0.979606870000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.855868770000000,  0.750000000000000,  0.479606870000000 ]    mass: 24.305000    reduced_to: 10  - symbol: Mg # 11    coordinates: [  0.144131230000000,  0.250000000000000,  0.520393130000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.355868770000000,  0.750000000000000,  0.020393130000000 ]    mass: 24.305000    reduced_to: 12supercell:  lattice:  - [    14.287370980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.429327349999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.965281480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.047982010000000,  0.083333333333333,  0.014191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.547982010000000,  0.083333333333333,  0.014191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.047982010000000,  0.416666666666667,  0.014191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.547982010000000,  0.416666666666667,  0.014191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.047982010000000,  0.750000000000000,  0.014191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.547982010000000,  0.750000000000000,  0.014191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.047982010000000,  0.083333333333333,  0.514191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.547982010000000,  0.083333333333333,  0.514191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.047982010000000,  0.416666666666667,  0.514191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.547982010000000,  0.416666666666667,  0.514191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.047982010000000,  0.750000000000000,  0.514191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.547982010000000,  0.750000000000000,  0.514191220000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.452017990000000,  0.250000000000000,  0.485808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.952017990000000,  0.250000000000000,  0.485808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.452017990000000,  0.583333333333333,  0.485808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.952017990000000,  0.583333333333333,  0.485808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.452017990000000,  0.916666666666667,  0.485808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.952017990000000,  0.916666666666667,  0.485808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 19    coordinates: [  0.452017990000000,  0.250000000000000,  0.985808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 20    coordinates: [  0.952017990000000,  0.250000000000000,  0.985808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 21    coordinates: [  0.452017990000000,  0.583333333333333,  0.985808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 22    coordinates: [  0.952017990000000,  0.583333333333333,  0.985808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 23    coordinates: [  0.452017990000000,  0.916666666666667,  0.985808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 24    coordinates: [  0.952017990000000,  0.916666666666667,  0.985808780000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 25    coordinates: [  0.202017990000000,  0.250000000000000,  0.264191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.702017990000000,  0.250000000000000,  0.264191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.202017990000000,  0.583333333333333,  0.264191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.702017990000000,  0.583333333333333,  0.264191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.202017990000000,  0.916666666666667,  0.264191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.702017990000000,  0.916666666666667,  0.264191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 31    coordinates: [  0.202017990000000,  0.250000000000000,  0.764191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 32    coordinates: [  0.702017990000000,  0.250000000000000,  0.764191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 33    coordinates: [  0.202017990000000,  0.583333333333333,  0.764191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 34    coordinates: [  0.702017990000000,  0.583333333333333,  0.764191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 35    coordinates: [  0.202017990000000,  0.916666666666667,  0.764191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 36    coordinates: [  0.702017990000000,  0.916666666666667,  0.764191220000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 37    coordinates: [  0.297982010000000,  0.083333333333333,  0.235808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.797982010000000,  0.083333333333333,  0.235808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 39    coordinates: [  0.297982010000000,  0.416666666666667,  0.235808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 40    coordinates: [  0.797982010000000,  0.416666666666667,  0.235808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 41    coordinates: [  0.297982010000000,  0.750000000000000,  0.235808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 42    coordinates: [  0.797982010000000,  0.750000000000000,  0.235808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 43    coordinates: [  0.297982010000000,  0.083333333333333,  0.735808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 44    coordinates: [  0.797982010000000,  0.083333333333333,  0.735808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 45    coordinates: [  0.297982010000000,  0.416666666666667,  0.735808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 46    coordinates: [  0.797982010000000,  0.416666666666667,  0.735808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 47    coordinates: [  0.297982010000000,  0.750000000000000,  0.735808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 48    coordinates: [  0.797982010000000,  0.750000000000000,  0.735808780000000 ]    mass: 6.941000    reduced_to: 37  - symbol: N  # 49    coordinates: [  0.059723760000000,  0.250000000000000,  0.134066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.559723760000000,  0.250000000000000,  0.134066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.059723760000000,  0.583333333333333,  0.134066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.559723760000000,  0.583333333333333,  0.134066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.059723760000000,  0.916666666666667,  0.134066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 54    coordinates: [  0.559723760000000,  0.916666666666667,  0.134066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 55    coordinates: [  0.059723760000000,  0.250000000000000,  0.634066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 56    coordinates: [  0.559723760000000,  0.250000000000000,  0.634066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 57    coordinates: [  0.059723760000000,  0.583333333333333,  0.634066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 58    coordinates: [  0.559723760000000,  0.583333333333333,  0.634066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 59    coordinates: [  0.059723760000000,  0.916666666666667,  0.634066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 60    coordinates: [  0.559723760000000,  0.916666666666667,  0.634066140000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 61    coordinates: [  0.309723760000000,  0.250000000000000,  0.115933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.809723760000000,  0.250000000000000,  0.115933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.309723760000000,  0.583333333333333,  0.115933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 64    coordinates: [  0.809723760000000,  0.583333333333333,  0.115933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 65    coordinates: [  0.309723760000000,  0.916666666666667,  0.115933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 66    coordinates: [  0.809723760000000,  0.916666666666667,  0.115933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 67    coordinates: [  0.309723760000000,  0.250000000000000,  0.615933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 68    coordinates: [  0.809723760000000,  0.250000000000000,  0.615933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 69    coordinates: [  0.309723760000000,  0.583333333333333,  0.615933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 70    coordinates: [  0.809723760000000,  0.583333333333333,  0.615933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 71    coordinates: [  0.309723760000000,  0.916666666666667,  0.615933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 72    coordinates: [  0.809723760000000,  0.916666666666667,  0.615933860000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 73    coordinates: [  0.440276240000000,  0.083333333333333,  0.365933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 74    coordinates: [  0.940276240000000,  0.083333333333333,  0.365933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 75    coordinates: [  0.440276240000000,  0.416666666666667,  0.365933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 76    coordinates: [  0.940276240000000,  0.416666666666667,  0.365933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 77    coordinates: [  0.440276240000000,  0.750000000000000,  0.365933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 78    coordinates: [  0.940276240000000,  0.750000000000000,  0.365933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 79    coordinates: [  0.440276240000000,  0.083333333333333,  0.865933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 80    coordinates: [  0.940276240000000,  0.083333333333333,  0.865933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 81    coordinates: [  0.440276240000000,  0.416666666666667,  0.865933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 82    coordinates: [  0.940276240000000,  0.416666666666667,  0.865933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 83    coordinates: [  0.440276240000000,  0.750000000000000,  0.865933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 84    coordinates: [  0.940276240000000,  0.750000000000000,  0.865933860000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 85    coordinates: [  0.190276240000000,  0.083333333333333,  0.384066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 86    coordinates: [  0.690276240000000,  0.083333333333333,  0.384066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 87    coordinates: [  0.190276240000000,  0.416666666666667,  0.384066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 88    coordinates: [  0.690276240000000,  0.416666666666667,  0.384066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 89    coordinates: [  0.190276240000000,  0.750000000000000,  0.384066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 90    coordinates: [  0.690276240000000,  0.750000000000000,  0.384066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 91    coordinates: [  0.190276240000000,  0.083333333333333,  0.884066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 92    coordinates: [  0.690276240000000,  0.083333333333333,  0.884066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 93    coordinates: [  0.190276240000000,  0.416666666666667,  0.884066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 94    coordinates: [  0.690276240000000,  0.416666666666667,  0.884066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 95    coordinates: [  0.190276240000000,  0.750000000000000,  0.884066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: N  # 96    coordinates: [  0.690276240000000,  0.750000000000000,  0.884066140000000 ]    mass: 14.006700    reduced_to: 85  - symbol: Mg # 97    coordinates: [  0.322065615000000,  0.083333333333333,  0.489803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 98    coordinates: [  0.822065615000000,  0.083333333333333,  0.489803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 99    coordinates: [  0.322065615000000,  0.416666666666667,  0.489803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 100    coordinates: [  0.822065615000000,  0.416666666666667,  0.489803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 101    coordinates: [  0.322065615000000,  0.750000000000000,  0.489803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 102    coordinates: [  0.822065615000000,  0.750000000000000,  0.489803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 103    coordinates: [  0.322065615000000,  0.083333333333333,  0.989803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 104    coordinates: [  0.822065615000000,  0.083333333333333,  0.989803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 105    coordinates: [  0.322065615000000,  0.416666666666667,  0.989803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 106    coordinates: [  0.822065615000000,  0.416666666666667,  0.989803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 107    coordinates: [  0.322065615000000,  0.750000000000000,  0.989803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 108    coordinates: [  0.822065615000000,  0.750000000000000,  0.989803435000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 109    coordinates: [  0.427934385000000,  0.250000000000000,  0.239803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 110    coordinates: [  0.927934385000000,  0.250000000000000,  0.239803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 111    coordinates: [  0.427934385000000,  0.583333333333333,  0.239803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 112    coordinates: [  0.927934385000000,  0.583333333333333,  0.239803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 113    coordinates: [  0.427934385000000,  0.916666666666667,  0.239803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 114    coordinates: [  0.927934385000000,  0.916666666666667,  0.239803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 115    coordinates: [  0.427934385000000,  0.250000000000000,  0.739803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 116    coordinates: [  0.927934385000000,  0.250000000000000,  0.739803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 117    coordinates: [  0.427934385000000,  0.583333333333333,  0.739803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 118    coordinates: [  0.927934385000000,  0.583333333333333,  0.739803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 119    coordinates: [  0.427934385000000,  0.916666666666667,  0.739803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 120    coordinates: [  0.927934385000000,  0.916666666666667,  0.739803435000000 ]    mass: 24.305000    reduced_to: 109  - symbol: Mg # 121    coordinates: [  0.072065615000000,  0.083333333333333,  0.260196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 122    coordinates: [  0.572065615000000,  0.083333333333333,  0.260196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 123    coordinates: [  0.072065615000000,  0.416666666666667,  0.260196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 124    coordinates: [  0.572065615000000,  0.416666666666667,  0.260196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 125    coordinates: [  0.072065615000000,  0.750000000000000,  0.260196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 126    coordinates: [  0.572065615000000,  0.750000000000000,  0.260196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 127    coordinates: [  0.072065615000000,  0.083333333333333,  0.760196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 128    coordinates: [  0.572065615000000,  0.083333333333333,  0.760196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 129    coordinates: [  0.072065615000000,  0.416666666666667,  0.760196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 130    coordinates: [  0.572065615000000,  0.416666666666667,  0.760196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 131    coordinates: [  0.072065615000000,  0.750000000000000,  0.760196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 132    coordinates: [  0.572065615000000,  0.750000000000000,  0.760196565000000 ]    mass: 24.305000    reduced_to: 121  - symbol: Mg # 133    coordinates: [  0.177934385000000,  0.250000000000000,  0.010196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 134    coordinates: [  0.677934385000000,  0.250000000000000,  0.010196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 135    coordinates: [  0.177934385000000,  0.583333333333333,  0.010196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 136    coordinates: [  0.677934385000000,  0.583333333333333,  0.010196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 137    coordinates: [  0.177934385000000,  0.916666666666667,  0.010196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 138    coordinates: [  0.677934385000000,  0.916666666666667,  0.010196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 139    coordinates: [  0.177934385000000,  0.250000000000000,  0.510196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 140    coordinates: [  0.677934385000000,  0.250000000000000,  0.510196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 141    coordinates: [  0.177934385000000,  0.583333333333333,  0.510196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 142    coordinates: [  0.677934385000000,  0.583333333333333,  0.510196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 143    coordinates: [  0.177934385000000,  0.916666666666667,  0.510196565000000 ]    mass: 24.305000    reduced_to: 133  - symbol: Mg # 144    coordinates: [  0.677934385000000,  0.916666666666667,  0.510196565000000 ]    mass: 24.305000    reduced_to: 133born_effective_charge:- # 1 (Li)  - [  0.829941770000000,  0.000000000000000,  0.006147570000000 ]  - [  0.000000000000000,  0.784751930000000,  0.000000000000000 ]  - [  0.024273710000000,  0.000000000000000,  0.845912590000000 ]- # 2 (Li)  - [  0.829941770000000,  0.000000000000000,  0.006147570000000 ]  - [  0.000000000000000,  0.784751930000000,  0.000000000000000 ]  - [  0.024273710000000,  0.000000000000000,  0.845912590000000 ]- # 3 (Li)  - [  0.829941770000000,  0.000000000000000, -0.006147570000000 ]  - [  0.000000000000000,  0.784751930000000,  0.000000000000000 ]  - [ -0.024273710000000,  0.000000000000000,  0.845912590000000 ]- # 4 (Li)  - [  0.829941770000000,  0.000000000000000, -0.006147570000000 ]  - [  0.000000000000000,  0.784751930000000,  0.000000000000000 ]  - [ -0.024273710000000,  0.000000000000000,  0.845912590000000 ]- # 5 (N)  - [ -2.556529130000000,  0.000000000000000,  0.153458890000000 ]  - [  0.000000000000000, -2.487132280000000,  0.000000000000000 ]  - [  0.070298370000000,  0.000000000000000, -2.473264950000000 ]- # 6 (N)  - [ -2.556529130000000,  0.000000000000000, -0.153458890000000 ]  - [  0.000000000000000, -2.487132280000000,  0.000000000000000 ]  - [ -0.070298370000000,  0.000000000000000, -2.473264950000000 ]- # 7 (N)  - [ -2.556529130000000,  0.000000000000000,  0.153458890000000 ]  - [  0.000000000000000, -2.487132280000000,  0.000000000000000 ]  - [  0.070298370000000,  0.000000000000000, -2.473264950000000 ]- # 8 (N)  - [ -2.556529130000000,  0.000000000000000, -0.153458890000000 ]  - [  0.000000000000000, -2.487132280000000,  0.000000000000000 ]  - [ -0.070298370000000,  0.000000000000000, -2.473264950000000 ]- # 9 (Mg)  - [  1.726587360000000,  0.000000000000000,  0.019693440000000 ]  - [  0.000000000000000,  1.702380340000000,  0.000000000000000 ]  - [ -0.092026920000000,  0.000000000000000,  1.627352360000000 ]- # 10 (Mg)  - [  1.726587360000000,  0.000000000000000, -0.019693440000000 ]  - [  0.000000000000000,  1.702380340000000,  0.000000000000000 ]  - [  0.092026920000000,  0.000000000000000,  1.627352360000000 ]- # 11 (Mg)  - [  1.726587360000000,  0.000000000000000, -0.019693440000000 ]  - [  0.000000000000000,  1.702380340000000,  0.000000000000000 ]  - [  0.092026920000000,  0.000000000000000,  1.627352360000000 ]- # 12 (Mg)  - [  1.726587360000000,  0.000000000000000,  0.019693440000000 ]  - [  0.000000000000000,  1.702380340000000,  0.000000000000000 ]  - [ -0.092026920000000,  0.000000000000000,  1.627352360000000 ]dielectric_constant:  - [  5.346268580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.043119650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.081581290000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0060737900000000,  0.0000000000000000,  0.0075752900000000 ]  - [  -0.0014372400000000,  0.0000000000000000,  0.0032710800000000 ]  - [  -0.0013748200000000,  0.0000788700000000,  0.0034776600000000 ]  - [  -0.0014830200000000, -0.0000260500000000,  0.0032734800000000 ]  - [  -0.0013748200000000, -0.0000788700000000,  0.0034776600000000 ]  - [  -0.0014830200000000,  0.0000260500000000,  0.0032734800000000 ]  - [  -0.0081247800000000,  0.0000000000000000, -0.0004018600000000 ]  - [  -0.0012580600000000,  0.0000000000000000,  0.0032849400000000 ]  - [  -0.0024963200000000,  0.0000346800000000,  0.0031924800000000 ]  - [  -0.0014524700000000,  0.0000048800000000,  0.0033124000000000 ]  - [  -0.0024963200000000, -0.0000346800000000,  0.0031924800000000 ]  - [  -0.0014524700000000, -0.0000048800000000,  0.0033124000000000 ]  - [   0.0114094800000000,  0.0145338500000000,  0.0042951800000000 ]  - [   0.0023461400000000, -0.0000454800000000,  0.0034353800000000 ]  - [   0.0015766300000000,  0.0000000000000000,  0.0036324400000000 ]  - [   0.0019806100000000,  0.0000000000000000,  0.0032472000000000 ]  - [   0.0114094800000000, -0.0145338500000000,  0.0042951800000000 ]  - [   0.0023461400000000,  0.0000454800000000,  0.0034353800000000 ]  - [   0.0013967100000000,  0.0002675100000000,  0.0031165200000000 ]  - [   0.0020935300000000, -0.0000060500000000,  0.0033003000000000 ]  - [   0.0016115000000000,  0.0000000000000000,  0.0032972400000000 ]  - [   0.0019283900000000,  0.0000000000000000,  0.0032586800000000 ]  - [   0.0013967100000000, -0.0002675100000000,  0.0031165200000000 ]  - [   0.0020935300000000,  0.0000060500000000,  0.0033003000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0452126600000000,  0.0000000000000000,  0.0059797500000000 ]  - [   0.0017897200000000,  0.0000000000000000, -0.0037082000000000 ]  - [   0.0022982400000000,  0.0000188300000000, -0.0035063000000000 ]  - [   0.0018851900000000,  0.0000006800000000, -0.0036809300000000 ]  - 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