# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/824de181-2f69-4777-abb6-18983228c237/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 Li10BrN3 / P-6m2 (187) / materials id 28989](https://mdr.nims.go.jp/datasets/d3d5b627-f969-4770-ba2d-e046e8aff6bf)

## 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: "P-6m2"  number: 187  Hall_symbol: "P -6 2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.331644160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.665822080000000,     6.349390090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.829236480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.221218310000000,  0.442436630000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.221218310000000,  0.778781690000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.557563370000000,  0.778781690000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.833214940000000,  0.666429860000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.982993890000000,  0.491496950000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.508503050000000,  0.491496950000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.508503050000000,  0.017006110000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.333570140000000,  0.166785060000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.833214940000000,  0.166785060000000,  0.000000000000000 ]    mass: 6.941000  - symbol: N  # 11    coordinates: [  0.982395150000000,  0.491197580000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.508802420000000,  0.017604850000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.508802420000000,  0.491197580000000,  0.000000000000000 ]    mass: 14.006700  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.136395053848331,     0.078747721105918,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.157495442211836,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.261148666378526 ] # c*unit_cell:  lattice:  - [     7.331644160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.665822080000000,     6.349390090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.829236480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.221218310000000,  0.442436630000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.221218310000000,  0.778781690000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.557563370000000,  0.778781690000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.833214940000000,  0.666429860000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.982993890000000,  0.491496950000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.508503050000000,  0.491496950000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.508503050000000,  0.017006110000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.333570140000000,  0.166785060000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.833214940000000,  0.166785060000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.982395150000000,  0.491197580000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.508802420000000,  0.017604850000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.508802420000000,  0.491197580000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14supercell:  lattice:  - [    14.663288319999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.331644160000000,    12.698780180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.658472960000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.110609155000000,  0.221218315000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.610609155000000,  0.221218315000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.110609155000000,  0.721218315000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.610609155000000,  0.721218315000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.110609155000000,  0.221218315000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.610609155000000,  0.221218315000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.110609155000000,  0.721218315000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.610609155000000,  0.721218315000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.110609155000000,  0.389390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.610609155000000,  0.389390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.110609155000000,  0.889390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.610609155000000,  0.889390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.110609155000000,  0.389390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.610609155000000,  0.389390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.110609155000000,  0.889390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.610609155000000,  0.889390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 17    coordinates: [  0.278781685000000,  0.389390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.778781685000000,  0.389390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.278781685000000,  0.889390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 20    coordinates: [  0.778781685000000,  0.889390845000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 21    coordinates: [  0.278781685000000,  0.389390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 22    coordinates: [  0.778781685000000,  0.389390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 23    coordinates: [  0.278781685000000,  0.889390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 24    coordinates: [  0.778781685000000,  0.889390845000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 25    coordinates: [  0.416607470000000,  0.333214930000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.916607470000000,  0.333214930000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.416607470000000,  0.833214930000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.916607470000000,  0.833214930000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.416607470000000,  0.333214930000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.916607470000000,  0.333214930000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 31    coordinates: [  0.416607470000000,  0.833214930000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 32    coordinates: [  0.916607470000000,  0.833214930000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 33    coordinates: [  0.491496945000000,  0.245748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.991496945000000,  0.245748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 35    coordinates: [  0.491496945000000,  0.745748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 36    coordinates: [  0.991496945000000,  0.745748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 37    coordinates: [  0.491496945000000,  0.245748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 38    coordinates: [  0.991496945000000,  0.245748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 39    coordinates: [  0.491496945000000,  0.745748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 40    coordinates: [  0.991496945000000,  0.745748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 41    coordinates: [  0.254251525000000,  0.245748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 42    coordinates: [  0.754251525000000,  0.245748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 43    coordinates: [  0.254251525000000,  0.745748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 44    coordinates: [  0.754251525000000,  0.745748475000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 45    coordinates: [  0.254251525000000,  0.245748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 46    coordinates: [  0.754251525000000,  0.245748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 47    coordinates: [  0.254251525000000,  0.745748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 48    coordinates: [  0.754251525000000,  0.745748475000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 49    coordinates: [  0.254251525000000,  0.008503055000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 50    coordinates: [  0.754251525000000,  0.008503055000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 51    coordinates: [  0.254251525000000,  0.508503055000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 52    coordinates: [  0.754251525000000,  0.508503055000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 53    coordinates: [  0.254251525000000,  0.008503055000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 54    coordinates: [  0.754251525000000,  0.008503055000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 55    coordinates: [  0.254251525000000,  0.508503055000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 56    coordinates: [  0.754251525000000,  0.508503055000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 61    coordinates: [  0.333333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 62    coordinates: [  0.833333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 63    coordinates: [  0.333333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 64    coordinates: [  0.833333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 57  - symbol: Li # 65    coordinates: [  0.166785070000000,  0.083392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 66    coordinates: [  0.666785070000000,  0.083392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 67    coordinates: [  0.166785070000000,  0.583392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 68    coordinates: [  0.666785070000000,  0.583392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 69    coordinates: [  0.166785070000000,  0.083392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 70    coordinates: [  0.666785070000000,  0.083392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 71    coordinates: [  0.166785070000000,  0.583392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 72    coordinates: [  0.666785070000000,  0.583392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 65  - symbol: Li # 73    coordinates: [  0.416607470000000,  0.083392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 74    coordinates: [  0.916607470000000,  0.083392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 75    coordinates: [  0.416607470000000,  0.583392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 76    coordinates: [  0.916607470000000,  0.583392530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 77    coordinates: [  0.416607470000000,  0.083392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 78    coordinates: [  0.916607470000000,  0.083392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 79    coordinates: [  0.416607470000000,  0.583392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 80    coordinates: [  0.916607470000000,  0.583392530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 73  - symbol: N  # 81    coordinates: [  0.491197575000000,  0.245598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 82    coordinates: [  0.991197575000000,  0.245598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 83    coordinates: [  0.491197575000000,  0.745598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 84    coordinates: [  0.991197575000000,  0.745598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 85    coordinates: [  0.491197575000000,  0.245598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 86    coordinates: [  0.991197575000000,  0.245598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 87    coordinates: [  0.491197575000000,  0.745598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 88    coordinates: [  0.991197575000000,  0.745598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 89    coordinates: [  0.254401210000000,  0.008802425000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 90    coordinates: [  0.754401210000000,  0.008802425000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 91    coordinates: [  0.254401210000000,  0.508802425000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 92    coordinates: [  0.754401210000000,  0.508802425000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 93    coordinates: [  0.254401210000000,  0.008802425000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 94    coordinates: [  0.754401210000000,  0.008802425000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 95    coordinates: [  0.254401210000000,  0.508802425000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 96    coordinates: [  0.754401210000000,  0.508802425000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 89  - symbol: N  # 97    coordinates: [  0.254401210000000,  0.245598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 98    coordinates: [  0.754401210000000,  0.245598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 99    coordinates: [  0.254401210000000,  0.745598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 100    coordinates: [  0.754401210000000,  0.745598790000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 101    coordinates: [  0.254401210000000,  0.245598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 102    coordinates: [  0.754401210000000,  0.245598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 103    coordinates: [  0.254401210000000,  0.745598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: N  # 104    coordinates: [  0.754401210000000,  0.745598790000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 97  - symbol: Br # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 105born_effective_charge:- # 1 (Li)  - [  0.934212440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.954318620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.717006500000000 ]- # 2 (Li)  - [  0.949292075000000, -0.008706231320954,  0.000000000000000 ]  - [ -0.008706231332109,  0.939238985000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.717006500000000 ]- # 3 (Li)  - [  0.949292075000000,  0.008706231320953,  0.000000000000000 ]  - [  0.008706231332109,  0.939238985000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.717006500000000 ]- # 4 (Li)  - [  0.961236240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.047997220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.813057220000000 ]- # 5 (Li)  - [  0.841190410000000,  0.022185370000000,  0.000000000000000 ]  - [  0.022185370000000,  0.815572950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.025058600000000 ]- # 6 (Li)  - [  0.841190409012357, -0.022185370541789,  0.000000000000000 ]  - [ -0.022185370598643,  0.815572950987643,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.025058600000000 ]- # 7 (Li)  - 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