# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ee134f9-4672-44f7-b09a-922a0406c5ac/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 Li3BN2 / P2_1/c (14) / materials id 5001](https://mdr.nims.go.jp/datasets/3a7da4e7-c056-4582-94ff-8d23a2df1d11) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.105565170000000, 0.000000000000000, -0.009581290000000 ] # a - [ 0.000000000000000, 6.981528600000000, 0.000000000000000 ] # b - [ -2.614906330000000, 0.000000000000000, 6.169252640000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750789340000000, 0.480363800000000, 0.502182550000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.249210660000000, 0.980363800000000, 0.997817450000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.249210660000000, 0.519636200000000, 0.497817450000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750789340000000, 0.019636200000000, 0.002182550000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.751238510000000, 0.011392200000000, 0.624421700000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.248761490000000, 0.511392200000000, 0.875578300000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.248761490000000, 0.988607800000000, 0.375578300000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.751238510000000, 0.488607800000000, 0.124421700000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.259779170000000, 0.208317590000000, 0.686067540000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.740220830000000, 0.708317590000000, 0.813932460000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.740220830000000, 0.791682410000000, 0.313932460000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.259779170000000, 0.291682410000000, 0.186067540000000 ] mass: 6.941000 - symbol: B # 13 coordinates: [ 0.785118850000000, 0.320213830000000, 0.823595710000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.214881150000000, 0.820213830000000, 0.676404290000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.214881150000000, 0.679786170000000, 0.176404290000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.785118850000000, 0.179786170000000, 0.323595710000000 ] mass: 10.811000 - symbol: N # 17 coordinates: [ 0.562456430000000, 0.438883940000000, 0.781175610000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.437543570000000, 0.938883940000000, 0.718824390000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.437543570000000, 0.561116060000000, 0.218824390000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.562456430000000, 0.061116060000000, 0.281175610000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.009266880000000, 0.203914590000000, 0.864730880000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.990733120000000, 0.703914590000000, 0.635269120000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.990733120000000, 0.796085410000000, 0.135269120000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.009266880000000, 0.296085410000000, 0.364730880000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.196020623211326, 0.000000000000000, 0.083085520784547 ] # a* - [ 0.000000000000000, 0.143235107566558, 0.000000000000000 ] # b* - [ 0.000304434028976, 0.000000000000000, 0.162223226194452 ] # c*unit_cell: lattice: - [ 5.105565170000000, 0.000000000000000, -0.009581290000000 ] # a - [ 0.000000000000000, 6.981528600000000, 0.000000000000000 ] # b - [ -2.614906330000000, 0.000000000000000, 6.169252640000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750789340000000, 0.480363800000000, 0.502182550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.249210660000000, 0.980363800000000, 0.997817450000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.249210660000000, 0.519636200000000, 0.497817450000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.750789340000000, 0.019636200000000, 0.002182550000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.751238510000000, 0.011392200000000, 0.624421700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.248761490000000, 0.511392200000000, 0.875578300000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.248761490000000, 0.988607800000000, 0.375578300000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.751238510000000, 0.488607800000000, 0.124421700000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.259779170000000, 0.208317590000000, 0.686067540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.740220830000000, 0.708317590000000, 0.813932460000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.740220830000000, 0.791682410000000, 0.313932460000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.259779170000000, 0.291682410000000, 0.186067540000000 ] mass: 6.941000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.785118850000000, 0.320213830000000, 0.823595710000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.214881150000000, 0.820213830000000, 0.676404290000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.214881150000000, 0.679786170000000, 0.176404290000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.785118850000000, 0.179786170000000, 0.323595710000000 ] mass: 10.811000 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.562456430000000, 0.438883940000000, 0.781175610000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.437543570000000, 0.938883940000000, 0.718824390000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.437543570000000, 0.561116060000000, 0.218824390000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.562456430000000, 0.061116060000000, 0.281175610000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.009266880000000, 0.203914590000000, 0.864730880000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.990733120000000, 0.703914590000000, 0.635269120000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.990733120000000, 0.796085410000000, 0.135269120000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.009266880000000, 0.296085410000000, 0.364730880000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 10.211130340000000, 0.000000000000000, -0.019162580000000 ] # a - [ 0.000000000000000, 6.981528600000000, 0.000000000000000 ] # b - [ -5.229812660000000, 0.000000000000000, 12.338505280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.375394670000000, 0.480363800000000, 0.251091275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875394670000000, 0.480363800000000, 0.251091275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375394670000000, 0.480363800000000, 0.751091275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875394670000000, 0.480363800000000, 0.751091275000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.124605330000000, 0.980363800000000, 0.498908725000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.624605330000000, 0.980363800000000, 0.498908725000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.124605330000000, 0.980363800000000, 0.998908725000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.624605330000000, 0.980363800000000, 0.998908725000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.124605330000000, 0.519636200000000, 0.248908725000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.624605330000000, 0.519636200000000, 0.248908725000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.124605330000000, 0.519636200000000, 0.748908725000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.624605330000000, 0.519636200000000, 0.748908725000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.375394670000000, 0.019636200000000, 0.001091275000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.875394670000000, 0.019636200000000, 0.001091275000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.375394670000000, 0.019636200000000, 0.501091275000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.875394670000000, 0.019636200000000, 0.501091275000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.375619255000000, 0.011392200000000, 0.312210850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.875619255000000, 0.011392200000000, 0.312210850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.375619255000000, 0.011392200000000, 0.812210850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.875619255000000, 0.011392200000000, 0.812210850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.124380745000000, 0.511392200000000, 0.437789150000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.624380745000000, 0.511392200000000, 0.437789150000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.124380745000000, 0.511392200000000, 0.937789150000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.624380745000000, 0.511392200000000, 0.937789150000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.124380745000000, 0.988607800000000, 0.187789150000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.624380745000000, 0.988607800000000, 0.187789150000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.124380745000000, 0.988607800000000, 0.687789150000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.624380745000000, 0.988607800000000, 0.687789150000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.375619255000000, 0.488607800000000, 0.062210850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.875619255000000, 0.488607800000000, 0.062210850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.375619255000000, 0.488607800000000, 0.562210850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.875619255000000, 0.488607800000000, 0.562210850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.129889585000000, 0.208317590000000, 0.343033770000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.629889585000000, 0.208317590000000, 0.343033770000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.129889585000000, 0.208317590000000, 0.843033770000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.629889585000000, 0.208317590000000, 0.843033770000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.370110415000000, 0.708317590000000, 0.406966230000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.870110415000000, 0.708317590000000, 0.406966230000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.370110415000000, 0.708317590000000, 0.906966230000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.870110415000000, 0.708317590000000, 0.906966230000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.370110415000000, 0.791682410000000, 0.156966230000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.870110415000000, 0.791682410000000, 0.156966230000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.370110415000000, 0.791682410000000, 0.656966230000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.870110415000000, 0.791682410000000, 0.656966230000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.129889585000000, 0.291682410000000, 0.093033770000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.629889585000000, 0.291682410000000, 0.093033770000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.129889585000000, 0.291682410000000, 0.593033770000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.629889585000000, 0.291682410000000, 0.593033770000000 ] mass: 6.941000 reduced_to: 45 - symbol: B # 49 coordinates: [ 0.392559425000000, 0.320213830000000, 0.411797855000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.892559425000000, 0.320213830000000, 0.411797855000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.392559425000000, 0.320213830000000, 0.911797855000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 52 coordinates: [ 0.892559425000000, 0.320213830000000, 0.911797855000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 53 coordinates: [ 0.107440575000000, 0.820213830000000, 0.338202145000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.607440575000000, 0.820213830000000, 0.338202145000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.107440575000000, 0.820213830000000, 0.838202145000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 56 coordinates: [ 0.607440575000000, 0.820213830000000, 0.838202145000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 57 coordinates: [ 0.107440575000000, 0.679786170000000, 0.088202145000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 58 coordinates: [ 0.607440575000000, 0.679786170000000, 0.088202145000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 59 coordinates: [ 0.107440575000000, 0.679786170000000, 0.588202145000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 60 coordinates: [ 0.607440575000000, 0.679786170000000, 0.588202145000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 61 coordinates: [ 0.392559425000000, 0.179786170000000, 0.161797855000000 ] mass: 10.811000 reduced_to: 61 - symbol: B # 62 coordinates: [ 0.892559425000000, 0.179786170000000, 0.161797855000000 ] mass: 10.811000 reduced_to: 61 - symbol: B # 63 coordinates: [ 0.392559425000000, 0.179786170000000, 0.661797855000000 ] mass: 10.811000 reduced_to: 61 - symbol: B # 64 coordinates: [ 0.892559425000000, 0.179786170000000, 0.661797855000000 ] mass: 10.811000 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.281228215000000, 0.438883940000000, 0.390587805000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.781228215000000, 0.438883940000000, 0.390587805000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.281228215000000, 0.438883940000000, 0.890587805000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.781228215000000, 0.438883940000000, 0.890587805000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.218771785000000, 0.938883940000000, 0.359412195000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.718771785000000, 0.938883940000000, 0.359412195000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.218771785000000, 0.938883940000000, 0.859412195000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.718771785000000, 0.938883940000000, 0.859412195000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.218771785000000, 0.561116060000000, 0.109412195000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.718771785000000, 0.561116060000000, 0.109412195000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.218771785000000, 0.561116060000000, 0.609412195000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.718771785000000, 0.561116060000000, 0.609412195000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.281228215000000, 0.061116060000000, 0.140587805000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.781228215000000, 0.061116060000000, 0.140587805000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.281228215000000, 0.061116060000000, 0.640587805000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.781228215000000, 0.061116060000000, 0.640587805000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.004633440000000, 0.203914590000000, 0.432365440000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.504633440000000, 0.203914590000000, 0.432365440000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.004633440000000, 0.203914590000000, 0.932365440000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.504633440000000, 0.203914590000000, 0.932365440000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.495366560000000, 0.703914590000000, 0.317634560000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.995366560000000, 0.703914590000000, 0.317634560000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.495366560000000, 0.703914590000000, 0.817634560000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.995366560000000, 0.703914590000000, 0.817634560000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.495366560000000, 0.796085410000000, 0.067634560000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.995366560000000, 0.796085410000000, 0.067634560000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.495366560000000, 0.796085410000000, 0.567634560000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.995366560000000, 0.796085410000000, 0.567634560000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.004633440000000, 0.296085410000000, 0.182365440000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.504633440000000, 0.296085410000000, 0.182365440000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.004633440000000, 0.296085410000000, 0.682365440000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.504633440000000, 0.296085410000000, 0.682365440000000 ] mass: 14.006700 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 0.918214860000000, 0.078708790000000, 0.090682440000000 ] - [ -0.003970040000000, 1.127924430000000, -0.052436990000000 ] - [ -0.039699680000000, 0.049397280000000, 1.153644190000000 ]- # 2 (Li) - [ 0.918214860000000, -0.078708790000000, 0.090682440000000 ] - [ 0.003970040000000, 1.127924430000000, 0.052436990000000 ] - [ -0.039699680000000, -0.049397280000000, 1.153644190000000 ]- # 3 (Li) - [ 0.918214860000000, 0.078708790000000, 0.090682440000000 ] - [ -0.003970040000000, 1.127924430000000, -0.052436990000000 ] - [ -0.039699680000000, 0.049397280000000, 1.153644190000000 ]- # 4 (Li) - [ 0.918214860000000, -0.078708790000000, 0.090682440000000 ] - [ 0.003970040000000, 1.127924430000000, 0.052436990000000 ] - [ -0.039699680000000, -0.049397280000000, 1.153644190000000 ]- # 5 (Li) - [ 1.062311240000000, -0.101919430000000, -0.167588790000000 ] - [ 0.065370790000000, 0.990033230000000, -0.065727340000000 ] - [ -0.058817360000000, -0.035486930000000, 0.964094130000000 ]- # 6 (Li) - [ 1.062311240000000, 0.101919430000000, -0.167588790000000 ] - [ -0.065370790000000, 0.990033230000000, 0.065727340000000 ] - [ -0.058817360000000, 0.035486930000000, 0.964094130000000 ]- # 7 (Li) - [ 1.062311240000000, -0.101919430000000, -0.167588790000000 ] - [ 0.065370790000000, 0.990033230000000, -0.065727340000000 ] - [ -0.058817360000000, -0.035486930000000, 0.964094130000000 ]- # 8 (Li) - [ 1.062311240000000, 0.101919430000000, -0.167588790000000 ] - [ -0.065370790000000, 0.990033230000000, 0.065727340000000 ] - [ -0.058817360000000, 0.035486930000000, 0.964094130000000 ]- # 9 (Li) - [ 1.023342220000000, 0.114387490000000, 0.046957320000000 ] - [ -0.110352500000000, 0.903057370000000, 0.042685850000000 ] - [ 0.046187400000000, -0.000601430000000, 0.901637290000000 ]- # 10 (Li) - [ 1.023342220000000, -0.114387490000000, 0.046957320000000 ] - [ 0.110352500000000, 0.903057370000000, -0.042685850000000 ] - [ 0.046187400000000, 0.000601430000000, 0.901637290000000 ]- # 11 (Li) - [ 1.023342220000000, 0.114387490000000, 0.046957320000000 ] - [ -0.110352500000000, 0.903057370000000, 0.042685850000000 ] - [ 0.046187400000000, -0.000601430000000, 0.901637290000000 ]- # 12 (Li) - [ 1.023342220000000, -0.114387490000000, 0.046957320000000 ] - [ 0.110352500000000, 0.903057370000000, -0.042685850000000 ] - [ 0.046187400000000, 0.000601430000000, 0.901637290000000 ]- # 13 (B) - [ 1.836235470000000, -1.360114820000000, 0.453136380000000 ] - [ -1.277838230000000, 1.154995040000000, -0.353206800000000 ] - [ 0.424154790000000, -0.308886510000000, 0.083149490000000 ]- # 14 (B) - [ 1.836235470000000, 1.360114820000000, 0.453136380000000 ] - [ 1.277838230000000, 1.154995040000000, 0.353206800000000 ] - [ 0.424154790000000, 0.308886510000000, 0.083149490000000 ]- # 15 (B) - [ 1.836235470000000, -1.360114820000000, 0.453136380000000 ] - [ -1.277838230000000, 1.154995040000000, -0.353206800000000 ] - [ 0.424154790000000, -0.308886510000000, 0.083149490000000 ]- # 16 (B) - [ 1.836235470000000, 1.360114820000000, 0.453136380000000 ] - [ 1.277838230000000, 1.154995040000000, 0.353206800000000 ] - [ 0.424154790000000, 0.308886510000000, 0.083149490000000 ]- # 17 (N) - [ -2.491049650000000, 0.618578400000000, -0.251649030000000 ] - [ 0.755176380000000, -2.091983920000000, 0.198914980000000 ] - [ -0.262969770000000, 0.147563790000000, -1.482247450000000 ]- # 18 (N) - [ -2.491049650000000, -0.618578400000000, -0.251649030000000 ] - [ -0.755176380000000, -2.091983920000000, -0.198914980000000 ] - [ -0.262969770000000, -0.147563790000000, -1.482247450000000 ]- # 19 (N) - [ -2.491049650000000, 0.618578400000000, -0.251649030000000 ] - [ 0.755176380000000, -2.091983920000000, 0.198914980000000 ] - [ -0.262969770000000, 0.147563790000000, -1.482247450000000 ]- # 20 (N) - [ -2.491049650000000, -0.618578400000000, -0.251649030000000 ] - [ -0.755176380000000, -2.091983920000000, -0.198914980000000 ] - [ -0.262969770000000, -0.147563790000000, -1.482247450000000 ]- # 21 (N) - [ -2.349054130000000, 0.772844430000000, -0.171538320000000 ] - [ 0.627270570000000, -2.084026140000000, 0.147391640000000 ] - [ -0.108855370000000, 0.191367510000000, -1.620277660000000 ]- # 22 (N) - [ -2.349054130000000, -0.772844430000000, -0.171538320000000 ] - [ -0.627270570000000, -2.084026140000000, -0.147391640000000 ] - [ -0.108855370000000, -0.191367510000000, -1.620277660000000 ]- # 23 (N) - [ -2.349054130000000, 0.772844430000000, -0.171538320000000 ] - [ 0.627270570000000, -2.084026140000000, 0.147391640000000 ] - [ -0.108855370000000, 0.191367510000000, -1.620277660000000 ]- # 24 (N) - [ -2.349054130000000, -0.772844430000000, -0.171538320000000 ] - 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