# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac0e1957-b861-47d1-a67b-0049dec65b37/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 Na3BN2 / P2_1/c (14) / materials id 28630](https://mdr.nims.go.jp/datasets/abf9d019-f37f-45a1-99e4-b0f851afa4bb) ## 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: - [ 5.685234570000000, 0.000000000000000, 0.003731490000000 ] # a - [ 0.000000000000000, 7.914010690000000, 0.000000000000000 ] # b - [ -2.848197750000000, 0.000000000000000, 7.289194580000000 ] # c points: - symbol: B # 1 coordinates: [ 0.785962940000000, 0.322165660000000, 0.823669610000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.214037060000000, 0.677834340000000, 0.176330390000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.785962940000000, 0.177834340000000, 0.323669610000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.214037060000000, 0.822165660000000, 0.676330390000000 ] mass: 10.811000 - symbol: N # 5 coordinates: [ 0.417592700000000, 0.925846940000000, 0.723662530000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.990597560000000, 0.219742260000000, 0.870614610000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.582407300000000, 0.074153060000000, 0.276337470000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.582407300000000, 0.425846940000000, 0.776337470000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.009402440000000, 0.719742260000000, 0.629385390000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.009402440000000, 0.780257740000000, 0.129385390000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.417592700000000, 0.574153060000000, 0.223662530000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.990597560000000, 0.280257740000000, 0.370614610000000 ] mass: 14.006700 - symbol: Na # 13 coordinates: [ 0.258868870000000, 0.291355190000000, 0.186664880000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.741131130000000, 0.791355190000000, 0.313335120000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.741131130000000, 0.708644810000000, 0.813335120000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.258868870000000, 0.208644810000000, 0.686664880000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.760005580000000, 0.478409640000000, 0.122111230000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.239994420000000, 0.978409640000000, 0.377888770000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.239994420000000, 0.521590360000000, 0.877888770000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.760005580000000, 0.021590360000000, 0.622111230000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.749091790000000, 0.032279220000000, 0.008483140000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.250908210000000, 0.532279220000000, 0.491516860000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.250908210000000, 0.967720780000000, 0.991516860000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.749091790000000, 0.467720780000000, 0.508483140000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.175849138779061, 0.000000000000000, 0.068711723347898 ] # a* - [ 0.000000000000000, 0.126358181606146, 0.000000000000000 ] # b* - [ -0.000090020824065, 0.000000000000000, 0.137154193363767 ] # c*unit_cell: lattice: - [ 5.685234570000000, 0.000000000000000, 0.003731490000000 ] # a - [ 0.000000000000000, 7.914010690000000, 0.000000000000000 ] # b - [ -2.848197750000000, 0.000000000000000, 7.289194580000000 ] # c points: - symbol: B # 1 coordinates: [ 0.785962940000000, 0.322165660000000, 0.823669610000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: N # 11 coordinates: [ 0.417592700000000, 0.574153060000000, 0.223662530000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.990597560000000, 0.280257740000000, 0.370614610000000 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.258868870000000, 0.291355190000000, 0.186664880000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.741131130000000, 0.791355190000000, 0.313335120000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.741131130000000, 0.708644810000000, 0.813335120000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.258868870000000, 0.208644810000000, 0.686664880000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.760005580000000, 0.478409640000000, 0.122111230000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.239994420000000, 0.978409640000000, 0.377888770000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.239994420000000, 0.521590360000000, 0.877888770000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.760005580000000, 0.021590360000000, 0.622111230000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.749091790000000, 0.032279220000000, 0.008483140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.250908210000000, 0.532279220000000, 0.491516860000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.250908210000000, 0.967720780000000, 0.991516860000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.749091790000000, 0.467720780000000, 0.508483140000000 ] mass: 22.989769 reduced_to: 24supercell: lattice: - [ 11.370469140000001, 0.000000000000000, 0.007462980000000 ] # a - [ 0.000000000000000, 7.914010690000000, 0.000000000000000 ] # b - [ -5.696395500000000, 0.000000000000000, 14.578389160000000 ] # c points: - symbol: B # 1 coordinates: [ 0.392981470000000, 0.322165660000000, 0.411834805000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.892981470000000, 0.322165660000000, 0.411834805000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.392981470000000, 0.322165660000000, 0.911834805000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.892981470000000, 0.322165660000000, 0.911834805000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.107018530000000, 0.677834340000000, 0.088165195000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.607018530000000, 0.677834340000000, 0.088165195000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.107018530000000, 0.677834340000000, 0.588165195000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.607018530000000, 0.677834340000000, 0.588165195000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.392981470000000, 0.177834340000000, 0.161834805000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.892981470000000, 0.177834340000000, 0.161834805000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.392981470000000, 0.177834340000000, 0.661834805000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.892981470000000, 0.177834340000000, 0.661834805000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.107018530000000, 0.822165660000000, 0.338165195000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.607018530000000, 0.822165660000000, 0.338165195000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.107018530000000, 0.822165660000000, 0.838165195000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.607018530000000, 0.822165660000000, 0.838165195000000 ] mass: 10.811000 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.208796350000000, 0.925846940000000, 0.361831265000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.708796350000000, 0.925846940000000, 0.361831265000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.208796350000000, 0.925846940000000, 0.861831265000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.708796350000000, 0.925846940000000, 0.861831265000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.495298780000000, 0.219742260000000, 0.435307305000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.995298780000000, 0.219742260000000, 0.435307305000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.495298780000000, 0.219742260000000, 0.935307305000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.995298780000000, 0.219742260000000, 0.935307305000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.291203650000000, 0.074153060000000, 0.138168735000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.791203650000000, 0.074153060000000, 0.138168735000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.291203650000000, 0.074153060000000, 0.638168735000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.791203650000000, 0.074153060000000, 0.638168735000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.291203650000000, 0.425846940000000, 0.388168735000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.791203650000000, 0.425846940000000, 0.388168735000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.291203650000000, 0.425846940000000, 0.888168735000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.791203650000000, 0.425846940000000, 0.888168735000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.004701220000000, 0.719742260000000, 0.314692695000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.504701220000000, 0.719742260000000, 0.314692695000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.004701220000000, 0.719742260000000, 0.814692695000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.504701220000000, 0.719742260000000, 0.814692695000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.004701220000000, 0.780257740000000, 0.064692695000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.504701220000000, 0.780257740000000, 0.064692695000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.004701220000000, 0.780257740000000, 0.564692695000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.504701220000000, 0.780257740000000, 0.564692695000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.208796350000000, 0.574153060000000, 0.111831265000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.708796350000000, 0.574153060000000, 0.111831265000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.208796350000000, 0.574153060000000, 0.611831265000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.708796350000000, 0.574153060000000, 0.611831265000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.495298780000000, 0.280257740000000, 0.185307305000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.995298780000000, 0.280257740000000, 0.185307305000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.495298780000000, 0.280257740000000, 0.685307305000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.995298780000000, 0.280257740000000, 0.685307305000000 ] mass: 14.006700 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.129434435000000, 0.291355190000000, 0.093332440000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.629434435000000, 0.291355190000000, 0.093332440000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.129434435000000, 0.291355190000000, 0.593332440000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.629434435000000, 0.291355190000000, 0.593332440000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.370565565000000, 0.791355190000000, 0.156667560000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.870565565000000, 0.791355190000000, 0.156667560000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.370565565000000, 0.791355190000000, 0.656667560000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.870565565000000, 0.791355190000000, 0.656667560000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.370565565000000, 0.708644810000000, 0.406667560000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.870565565000000, 0.708644810000000, 0.406667560000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.370565565000000, 0.708644810000000, 0.906667560000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.870565565000000, 0.708644810000000, 0.906667560000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.129434435000000, 0.208644810000000, 0.343332440000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.629434435000000, 0.208644810000000, 0.343332440000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.129434435000000, 0.208644810000000, 0.843332440000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.629434435000000, 0.208644810000000, 0.843332440000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.380002790000000, 0.478409640000000, 0.061055615000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.880002790000000, 0.478409640000000, 0.061055615000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.380002790000000, 0.478409640000000, 0.561055615000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.880002790000000, 0.478409640000000, 0.561055615000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.119997210000000, 0.978409640000000, 0.188944385000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.619997210000000, 0.978409640000000, 0.188944385000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.119997210000000, 0.978409640000000, 0.688944385000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.619997210000000, 0.978409640000000, 0.688944385000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.119997210000000, 0.521590360000000, 0.438944385000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.619997210000000, 0.521590360000000, 0.438944385000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.119997210000000, 0.521590360000000, 0.938944385000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.619997210000000, 0.521590360000000, 0.938944385000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.380002790000000, 0.021590360000000, 0.311055615000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.880002790000000, 0.021590360000000, 0.311055615000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.380002790000000, 0.021590360000000, 0.811055615000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.880002790000000, 0.021590360000000, 0.811055615000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.374545895000000, 0.032279220000000, 0.004241570000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.874545895000000, 0.032279220000000, 0.004241570000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.374545895000000, 0.032279220000000, 0.504241570000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.874545895000000, 0.032279220000000, 0.504241570000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.125454105000000, 0.532279220000000, 0.245758430000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.625454105000000, 0.532279220000000, 0.245758430000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.125454105000000, 0.532279220000000, 0.745758430000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.625454105000000, 0.532279220000000, 0.745758430000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.125454105000000, 0.967720780000000, 0.495758430000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.625454105000000, 0.967720780000000, 0.495758430000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.125454105000000, 0.967720780000000, 0.995758430000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.625454105000000, 0.967720780000000, 0.995758430000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.374545895000000, 0.467720780000000, 0.254241570000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.874545895000000, 0.467720780000000, 0.254241570000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.374545895000000, 0.467720780000000, 0.754241570000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.874545895000000, 0.467720780000000, 0.754241570000000 ] mass: 22.989769 reduced_to: 93born_effective_charge:- # 1 (B) - [ 1.467618930000000, -1.526194630000000, 0.656966570000000 ] - [ -1.450983500000000, 0.705388800000000, -0.511870750000000 ] - [ 0.614397930000000, -0.483955340000000, -0.293955970000000 ]- # 2 (B) - [ 1.467618930000000, -1.526194630000000, 0.656966570000000 ] - [ -1.450983500000000, 0.705388800000000, -0.511870750000000 ] - [ 0.614397930000000, -0.483955340000000, -0.293955970000000 ]- # 3 (B) - [ 1.467618930000000, 1.526194630000000, 0.656966570000000 ] - [ 1.450983500000000, 0.705388800000000, 0.511870750000000 ] - [ 0.614397930000000, 0.483955340000000, -0.293955970000000 ]- # 4 (B) - [ 1.467618930000000, 1.526194630000000, 0.656966570000000 ] - [ 1.450983500000000, 0.705388800000000, 0.511870750000000 ] - [ 0.614397930000000, 0.483955340000000, -0.293955970000000 ]- # 5 (N) - [ -2.291888000000000, -0.718768870000000, -0.355838080000000 ] - [ -0.817278080000000, -1.854998570000000, -0.283437800000000 ] - [ -0.337660720000000, -0.221261460000000, -1.325316460000000 ]- # 6 (N) - [ -2.185900960000000, 0.821455860000000, -0.292151200000000 ] - [ 0.754671580000000, -1.907364540000000, 0.237169140000000 ] - [ -0.264780040000000, 0.280031430000000, -1.389048470000000 ]- # 7 (N) - [ -2.291888000000000, -0.718768870000000, -0.355838080000000 ] - [ -0.817278080000000, -1.854998570000000, -0.283437800000000 ] - [ -0.337660720000000, -0.221261460000000, -1.325316460000000 ]- # 8 (N) - [ -2.291888000000000, 0.718768870000000, -0.355838080000000 ] - [ 0.817278080000000, -1.854998570000000, 0.283437800000000 ] - [ -0.337660720000000, 0.221261460000000, -1.325316460000000 ]- # 9 (N) - [ -2.185900960000000, -0.821455860000000, -0.292151200000000 ] - [ -0.754671580000000, -1.907364540000000, -0.237169140000000 ] - [ -0.264780040000000, -0.280031430000000, -1.389048470000000 ]- # 10 (N) - [ -2.185900960000000, 0.821455860000000, -0.292151200000000 ] - [ 0.754671580000000, -1.907364540000000, 0.237169140000000 ] - [ -0.264780040000000, 0.280031430000000, -1.389048470000000 ]- # 11 (N) - [ -2.291888000000000, 0.718768870000000, -0.355838080000000 ] - [ 0.817278080000000, -1.854998570000000, 0.283437800000000 ] - [ -0.337660720000000, 0.221261460000000, -1.325316460000000 ]- # 12 (N) - [ -2.185900960000000, -0.821455860000000, -0.292151200000000 ] - [ -0.754671580000000, -1.907364540000000, -0.237169140000000 ] - [ -0.264780040000000, -0.280031430000000, -1.389048470000000 ]- # 13 (Na) - [ 1.032019760000000, -0.055448770000000, 0.039851740000000 ] - [ 0.044578430000000, 0.946953930000000, -0.051616850000000 ] - [ 0.056019460000000, -0.020130160000000, 0.925216000000000 ]- # 14 (Na) - [ 1.032019760000000, 0.055448770000000, 0.039851740000000 ] - [ -0.044578430000000, 0.946953930000000, 0.051616850000000 ] - [ 0.056019460000000, 0.020130160000000, 0.925216000000000 ]- # 15 (Na) - [ 1.032019760000000, -0.055448770000000, 0.039851740000000 ] - [ 0.044578430000000, 0.946953930000000, -0.051616850000000 ] - [ 0.056019460000000, -0.020130160000000, 0.925216000000000 ]- # 16 (Na) - [ 1.032019760000000, 0.055448770000000, 0.039851740000000 ] - [ -0.044578430000000, 0.946953930000000, 0.051616850000000 ] - [ 0.056019460000000, 0.020130160000000, 0.925216000000000 ]- # 17 (Na) - [ 1.067350910000000, 0.077909950000000, -0.115911930000000 ] - [ -0.023322210000000, 1.015100130000000, 0.056811410000000 ] - [ -0.061132390000000, 0.037252280000000, 0.976537920000000 ]- # 18 (Na) - [ 1.067350910000000, -0.077909950000000, -0.115911930000000 ] - [ 0.023322210000000, 1.015100130000000, -0.056811410000000 ] - [ -0.061132390000000, -0.037252280000000, 0.976537920000000 ]- # 19 (Na) - [ 1.067350910000000, 0.077909950000000, -0.115911930000000 ] - [ -0.023322210000000, 1.015100130000000, 0.056811410000000 ] - [ -0.061132390000000, 0.037252280000000, 0.976537920000000 ]- # 20 (Na) - [ 1.067350910000000, -0.077909950000000, -0.115911930000000 ] - [ 0.023322210000000, 1.015100130000000, -0.056811410000000 ] - [ -0.061132390000000, -0.037252280000000, 0.976537920000000 ]- # 21 (Na) - [ 0.910799350000000, -0.069624060000000, 0.067082910000000 ] - [ -0.006380780000000, 1.094920240000000, 0.035914160000000 ] - [ -0.006844240000000, -0.029498600000000, 1.106566970000000 ]- # 22 (Na) - [ 0.910799350000000, 0.069624060000000, 0.067082910000000 ] - [ 0.006380780000000, 1.094920240000000, -0.035914160000000 ] - [ -0.006844240000000, 0.029498600000000, 1.106566970000000 ]- # 23 (Na) - [ 0.910799350000000, -0.069624060000000, 0.067082910000000 ] - [ -0.006380780000000, 1.094920240000000, 0.035914160000000 ] - [ -0.006844240000000, -0.029498600000000, 1.106566970000000 ]- # 24 (Na) - 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