element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 09:44:58 -849.724445 1.993138 BFGS: 1 09:44:58 -851.441860 1.222738 BFGS: 2 09:44:59 -852.159514 0.822379 BFGS: 3 09:44:59 -852.778413 0.728956 BFGS: 4 09:44:59 -853.182189 0.513958 BFGS: 5 09:44:59 -853.349749 0.358336 BFGS: 6 09:44:59 -853.456553 0.328719 BFGS: 7 09:44:59 -853.544257 0.332527 BFGS: 8 09:44:59 -853.607168 0.351533 BFGS: 9 09:44:59 -853.665366 0.371306 BFGS: 10 09:44:59 -853.729836 0.384855 BFGS: 11 09:45:00 -853.792359 0.385416 BFGS: 12 09:45:00 -853.831556 0.373981 BFGS: 13 09:45:00 -853.850428 0.364247 BFGS: 14 09:45:00 -853.866592 0.360345 BFGS: 15 09:45:00 -853.894136 0.356326 BFGS: 16 09:45:00 -853.920183 0.357590 BFGS: 17 09:45:00 -853.946565 0.359062 BFGS: 18 09:45:00 -853.972946 0.360468 BFGS: 19 09:45:00 -853.999103 0.360948 BFGS: 20 09:45:01 -854.025063 0.360574 BFGS: 21 09:45:01 -854.050936 0.359356 BFGS: 22 09:45:01 -854.076810 0.357436 BFGS: 23 09:45:01 -854.102745 0.354923 BFGS: 24 09:45:01 -854.128782 0.351917 BFGS: 25 09:45:01 -854.154935 0.348500 BFGS: 26 09:45:01 -854.181201 0.344736 BFGS: 27 09:45:01 -854.207566 0.340678 BFGS: 28 09:45:02 -854.234009 0.336368 BFGS: 29 09:45:02 -854.260505 0.331842 BFGS: 30 09:45:02 -854.287025 0.327128 BFGS: 31 09:45:02 -854.313542 0.322251 BFGS: 32 09:45:02 -854.340027 0.317232 BFGS: 33 09:45:02 -854.366452 0.312088 BFGS: 34 09:45:03 -854.392788 0.306834 BFGS: 35 09:45:03 -854.419009 0.301483 BFGS: 36 09:45:03 -854.445088 0.296046 BFGS: 37 09:45:03 -854.470999 0.290534 BFGS: 38 09:45:04 -854.496718 0.284955 BFGS: 39 09:45:04 -854.522222 0.279316 BFGS: 40 09:45:04 -854.547486 0.273625 BFGS: 41 09:45:05 -854.572490 0.267887 BFGS: 42 09:45:05 -854.597212 0.262108 BFGS: 43 09:45:05 -854.621633 0.256292 BFGS: 44 09:45:05 -854.645732 0.250443 BFGS: 45 09:45:06 -854.669492 0.244566 BFGS: 46 09:45:06 -854.692894 0.238664 BFGS: 47 09:45:06 -854.715923 0.232739 BFGS: 48 09:45:07 -854.738561 0.226795 BFGS: 49 09:45:07 -854.760793 0.220833 BFGS: 50 09:45:07 -854.782605 0.214857 BFGS: 51 09:45:07 -854.803982 0.208867 BFGS: 52 09:45:08 -854.824911 0.202866 BFGS: 53 09:45:08 -854.845380 0.196856 BFGS: 54 09:45:08 -854.865376 0.190838 BFGS: 55 09:45:08 -854.884888 0.184812 BFGS: 56 09:45:09 -854.903904 0.178781 BFGS: 57 09:45:09 -854.922415 0.172746 BFGS: 58 09:45:09 -854.940409 0.166707 BFGS: 59 09:45:09 -854.957879 0.160665 BFGS: 60 09:45:09 -854.974815 0.154621 BFGS: 61 09:45:10 -854.991208 0.148576 BFGS: 62 09:45:10 -855.007050 0.142530 BFGS: 63 09:45:10 -855.022334 0.136485 BFGS: 64 09:45:10 -855.037053 0.130441 BFGS: 65 09:45:11 -855.051199 0.124397 BFGS: 66 09:45:11 -855.064765 0.118355 BFGS: 67 09:45:11 -855.077747 0.113391 BFGS: 68 09:45:12 -855.090138 0.108583 BFGS: 69 09:45:12 -855.101931 0.103683 BFGS: 70 09:45:12 -855.113123 0.098695 BFGS: 71 09:45:12 -855.123707 0.093621 BFGS: 72 09:45:13 -855.133678 0.088465 BFGS: 73 09:45:13 -855.143033 0.083229 BFGS: 74 09:45:13 -855.151767 0.077915 BFGS: 75 09:45:14 -855.159875 0.072524 BFGS: 76 09:45:14 -855.167352 0.067058 BFGS: 77 09:45:14 -855.174195 0.061516 BFGS: 78 09:45:15 -855.180400 0.055899 BFGS: 79 09:45:15 -855.185963 0.050206 BFGS: 80 09:45:15 -855.190878 0.044434 BFGS: 81 09:45:15 -855.195143 0.038581 BFGS: 82 09:45:16 -855.198753 0.032640 BFGS: 83 09:45:16 -855.201702 0.026601 BFGS: 84 09:45:16 -855.203985 0.020451 BFGS: 85 09:45:16 -855.205595 0.014160 BFGS: 86 09:45:16 -855.206524 0.008876 BFGS: 87 09:45:17 -855.206771 0.006531 BFGS: 88 09:45:17 -855.206783 0.006579 BFGS: 89 09:45:17 -855.206870 0.005788 BFGS: 90 09:45:18 -855.206874 0.005451 BFGS: 91 09:45:18 -855.206876 0.005689 BFGS: 92 09:45:18 -855.206879 0.005910 BFGS: 93 09:45:19 -855.206887 0.006208 BFGS: 94 09:45:19 -855.206900 0.006318 BFGS: 95 09:45:19 -855.206917 0.006055 BFGS: 96 09:45:20 -855.206935 0.005277 BFGS: 97 09:45:20 -855.206954 0.005700 BFGS: 98 09:45:20 -855.206982 0.005898 BFGS: 99 09:45:21 -855.207029 0.005495 BFGS: 100 09:45:21 -855.207103 0.004853 BFGS: 101 09:45:21 -855.207185 0.004686 BFGS: 102 09:45:21 -855.207241 0.004696 BFGS: 103 09:45:22 -855.207269 0.004416 BFGS: 104 09:45:22 -855.207284 0.003452 BFGS: 105 09:45:22 -855.207292 0.002239 BFGS: 106 09:45:23 -855.207294 0.001031 BFGS: 107 09:45:23 -855.207295 0.000715 BFGS: 108 09:45:23 -855.207295 0.000293 BFGS: 109 09:45:23 -855.207296 0.000169 BFGS: 110 09:45:24 -855.207296 0.000075 BFGS: 111 09:45:24 -855.207296 0.000038 BFGS: 112 09:45:24 -855.207296 0.000018 BFGS: 113 09:45:24 -855.207296 0.000008 BFGS: 114 09:45:25 -855.207296 0.000004 BFGS: 115 09:45:25 -855.207296 0.000002 BFGS: 116 09:45:25 -855.207296 0.000000 BFGS: 117 09:45:25 -855.207296 0.000000 BFGS: 118 09:45:26 -855.207296 0.000000 BFGS: 119 09:45:26 -855.207296 0.000000 BFGS: 120 09:45:26 -855.207296 0.000000 BFGS: 121 09:45:27 -855.207296 0.000000 Minimization converged after 121 steps. Maximum force component: 8.550057092882035e-09 eV/Angstrom Maximum stress component: 1.6064372524090963e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.55470446e-35 5.85489307e-01 8.94120068e-02] [9.02741564e-36 4.14510693e-01 8.94120068e-02] [0.00000000e+00 5.85489307e-01 9.10587993e-01] [0.00000000e+00 4.14510693e-01 9.10587993e-01] [5.00000000e-01 8.54893068e-02 5.89412007e-01] [5.00000000e-01 9.14510693e-01 5.89412007e-01] [5.00000000e-01 8.54893068e-02 4.10587993e-01] [5.00000000e-01 9.14510693e-01 4.10587993e-01] [7.90944243e-01 9.22994011e-01 1.94349764e-16] [2.09055757e-01 7.70059889e-02 1.94349764e-16] [2.09055757e-01 9.22994011e-01 1.94349764e-16] [7.90944243e-01 7.70059889e-02 1.94349764e-16] [2.90944243e-01 4.22994011e-01 5.00000000e-01] [7.09055757e-01 5.77005989e-01 5.00000000e-01] [7.09055757e-01 4.22994011e-01 5.00000000e-01] [2.90944243e-01 5.77005989e-01 5.00000000e-01] [9.50544545e-01 0.00000000e+00 4.15329397e-01] [4.94554551e-02 0.00000000e+00 4.15329397e-01] [4.94554551e-02 0.00000000e+00 5.84670603e-01] [9.50544545e-01 0.00000000e+00 5.84670603e-01] [4.50544545e-01 5.00000000e-01 9.15329397e-01] [5.49455455e-01 5.00000000e-01 9.15329397e-01] [5.49455455e-01 5.00000000e-01 8.46706028e-02] [4.50544545e-01 5.00000000e-01 8.46706028e-02] [3.44264608e-01 4.21460635e-01 7.49373979e-01] [6.55735392e-01 5.78539365e-01 7.49373979e-01] [6.55735392e-01 4.21460635e-01 2.50626021e-01] [3.44264608e-01 5.78539365e-01 2.50626021e-01] [8.44264608e-01 9.21460635e-01 2.49373979e-01] [1.55735392e-01 7.85393647e-02 2.49373979e-01] [1.55735392e-01 9.21460635e-01 7.50626021e-01] [8.44264608e-01 7.85393647e-02 7.50626021e-01] [6.55735392e-01 5.78539365e-01 2.50626021e-01] [3.44264608e-01 4.21460635e-01 2.50626021e-01] [3.44264608e-01 5.78539365e-01 7.49373979e-01] [6.55735392e-01 4.21460635e-01 7.49373979e-01] [1.55735392e-01 7.85393647e-02 7.50626021e-01] [8.44264608e-01 9.21460635e-01 7.50626021e-01] [8.44264608e-01 7.85393647e-02 2.49373979e-01] [1.55735392e-01 9.21460635e-01 2.49373979e-01] [4.13231545e-01 3.74958515e-01 8.32138721e-01] [5.86768455e-01 6.25041485e-01 8.32138721e-01] [5.86768455e-01 3.74958515e-01 1.67861279e-01] [4.13231545e-01 6.25041485e-01 1.67861279e-01] [9.13231545e-01 8.74958515e-01 3.32138721e-01] [8.67684549e-02 1.25041485e-01 3.32138721e-01] [8.67684549e-02 8.74958515e-01 6.67861279e-01] [9.13231545e-01 1.25041485e-01 6.67861279e-01] [5.86768455e-01 6.25041485e-01 1.67861279e-01] [4.13231545e-01 3.74958515e-01 1.67861279e-01] [4.13231545e-01 6.25041485e-01 8.32138721e-01] [5.86768455e-01 3.74958515e-01 8.32138721e-01] [8.67684549e-02 1.25041485e-01 6.67861279e-01] [9.13231545e-01 8.74958515e-01 6.67861279e-01] [9.13231545e-01 1.25041485e-01 3.32138721e-01] [8.67684549e-02 8.74958515e-01 3.32138721e-01] [3.19188376e-01 3.43994392e-01 6.26605808e-01] [6.80811624e-01 6.56005608e-01 6.26605808e-01] [6.80811624e-01 3.43994392e-01 3.73394192e-01] [3.19188376e-01 6.56005608e-01 3.73394192e-01] [8.19188376e-01 8.43994392e-01 1.26605808e-01] [1.80811624e-01 1.56005608e-01 1.26605808e-01] [1.80811624e-01 8.43994392e-01 8.73394192e-01] [8.19188376e-01 1.56005608e-01 8.73394192e-01] [6.80811624e-01 6.56005608e-01 3.73394192e-01] [3.19188376e-01 3.43994392e-01 3.73394192e-01] [3.19188376e-01 6.56005608e-01 6.26605808e-01] [6.80811624e-01 3.43994392e-01 6.26605808e-01] [1.80811624e-01 1.56005608e-01 8.73394192e-01] [8.19188376e-01 8.43994392e-01 8.73394192e-01] [8.19188376e-01 1.56005608e-01 1.26605808e-01] [1.80811624e-01 8.43994392e-01 1.26605808e-01] [4.57133984e-01 2.55847131e-01 7.80052032e-01] [5.42866016e-01 7.44152869e-01 7.80052032e-01] [5.42866016e-01 2.55847131e-01 2.19947968e-01] [4.57133984e-01 7.44152869e-01 2.19947968e-01] [9.57133984e-01 7.55847131e-01 2.80052032e-01] [4.28660155e-02 2.44152869e-01 2.80052032e-01] [4.28660155e-02 7.55847131e-01 7.19947968e-01] [9.57133984e-01 2.44152869e-01 7.19947968e-01] [5.42866016e-01 7.44152869e-01 2.19947968e-01] [4.57133984e-01 2.55847131e-01 2.19947968e-01] [4.57133984e-01 7.44152869e-01 7.80052032e-01] [5.42866016e-01 2.55847131e-01 7.80052032e-01] [4.28660155e-02 2.44152869e-01 7.19947968e-01] [9.57133984e-01 7.55847131e-01 7.19947968e-01] [9.57133984e-01 2.44152869e-01 2.80052032e-01] [4.28660155e-02 7.55847131e-01 2.80052032e-01] [3.64822212e-01 2.17920438e-01 5.77947752e-01] [6.35177788e-01 7.82079562e-01 5.77947752e-01] [6.35177788e-01 2.17920438e-01 4.22052248e-01] [3.64822212e-01 7.82079562e-01 4.22052248e-01] [8.64822212e-01 7.17920438e-01 7.79477516e-02] [1.35177788e-01 2.82079562e-01 7.79477516e-02] [1.35177788e-01 7.17920438e-01 9.22052248e-01] [8.64822212e-01 2.82079562e-01 9.22052248e-01] [6.35177788e-01 7.82079562e-01 4.22052248e-01] [3.64822212e-01 2.17920438e-01 4.22052248e-01] [3.64822212e-01 7.82079562e-01 5.77947752e-01] [6.35177788e-01 2.17920438e-01 5.77947752e-01] [1.35177788e-01 2.82079562e-01 9.22052248e-01] [8.64822212e-01 7.17920438e-01 9.22052248e-01] [8.64822212e-01 2.82079562e-01 7.79477516e-02] [1.35177788e-01 7.17920438e-01 7.79477516e-02] [4.31530607e-01 1.69548126e-01 6.56910170e-01] [5.68469393e-01 8.30451874e-01 6.56910170e-01] [5.68469393e-01 1.69548126e-01 3.43089830e-01] [4.31530607e-01 8.30451874e-01 3.43089830e-01] [9.31530607e-01 6.69548126e-01 1.56910170e-01] [6.84693926e-02 3.30451874e-01 1.56910170e-01] [6.84693926e-02 6.69548126e-01 8.43089830e-01] [9.31530607e-01 3.30451874e-01 8.43089830e-01] [5.68469393e-01 8.30451874e-01 3.43089830e-01] [4.31530607e-01 1.69548126e-01 3.43089830e-01] [4.31530607e-01 8.30451874e-01 6.56910170e-01] [5.68469393e-01 1.69548126e-01 6.56910170e-01] [6.84693926e-02 3.30451874e-01 8.43089830e-01] [9.31530607e-01 6.69548126e-01 8.43089830e-01] [9.31530607e-01 3.30451874e-01 1.56910170e-01] [6.84693926e-02 6.69548126e-01 1.56910170e-01]] cellpar = Cell([[16.986474486452458, 0.0, 0.0], [0.0, 9.347585939567285, -9.72627192535987e-35], [0.0, 2.3033834494226186e-31, 9.439719589672013]]) forces = [[ 0.00000000e+00 -9.54229359e-10 -8.55005709e-09] [ 0.00000000e+00 9.54229359e-10 -8.55005709e-09] [ 0.00000000e+00 -9.54229359e-10 8.55005709e-09] [ 0.00000000e+00 9.54229359e-10 8.55005709e-09] [ 0.00000000e+00 -9.54229359e-10 -8.55005709e-09] [ 0.00000000e+00 9.54229359e-10 -8.55005709e-09] [ 0.00000000e+00 -9.54229359e-10 8.55005709e-09] [ 0.00000000e+00 9.54229359e-10 8.55005709e-09] [ 7.33043046e-10 7.09267768e-10 -7.38001365e-45] [-7.33043046e-10 -7.09267768e-10 7.38001365e-45] [-7.33043046e-10 7.09267768e-10 -7.38001365e-45] [ 7.33043046e-10 -7.09267768e-10 7.38001365e-45] [ 7.33043046e-10 7.09267768e-10 -7.38001365e-45] [-7.33043046e-10 -7.09267768e-10 7.38001365e-45] [-7.33043046e-10 7.09267768e-10 -7.38001365e-45] [ 7.33043046e-10 -7.09267768e-10 7.38001365e-45] [ 5.09675344e-09 -2.30435785e-31 -1.52912344e-10] [-5.09675344e-09 -2.30435785e-31 -1.52912344e-10] [-5.09675344e-09 2.30435785e-31 1.52912344e-10] [ 5.09675344e-09 5.04078279e-31 1.52912344e-10] [ 5.09675344e-09 -3.73121002e-42 -1.52912344e-10] [-5.09675344e-09 -3.73121002e-42 -1.52912344e-10] [-5.09675344e-09 3.73121002e-42 1.52912344e-10] [ 5.09675344e-09 3.73121002e-42 1.52912344e-10] [-1.61607747e-09 -8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 -8.47623985e-10 6.09729046e-10] [-1.61607747e-09 8.47623985e-10 6.09729046e-10] [-1.61607747e-09 -8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 -8.47623985e-10 6.09729046e-10] [-1.61607747e-09 8.47623985e-10 6.09729046e-10] [ 1.61607747e-09 8.47623985e-10 6.09729046e-10] [-1.61607747e-09 -8.47623985e-10 6.09729046e-10] [-1.61607747e-09 8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 -8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 8.47623985e-10 6.09729046e-10] [-1.61607747e-09 -8.47623985e-10 6.09729046e-10] [-1.61607747e-09 8.47623985e-10 -6.09729046e-10] [ 1.61607747e-09 -8.47623985e-10 -6.09729046e-10] [ 3.21879988e-09 3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 -3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 -3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 -3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 -3.09438676e-09 5.52942419e-09] [-3.21879988e-09 -3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 -3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 -3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 3.09438676e-09 5.52942419e-09] [ 3.21879988e-09 -3.09438676e-09 -5.52942419e-09] [-3.21879988e-09 3.09438676e-09 -5.52942419e-09] [-2.05608853e-09 -1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 -1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 -1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 -1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 1.90615031e-09 -2.37832545e-10] [ 2.05608853e-09 1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 -1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 -1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 -1.90615031e-09 -2.37832545e-10] [-2.05608853e-09 1.90615031e-09 2.37832545e-10] [ 2.05608853e-09 -1.90615031e-09 2.37832545e-10] [-3.97283405e-09 -4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 -4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 -4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 -4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 4.62341137e-09 -3.18111542e-09] [ 3.97283405e-09 4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 -4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 -4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 -4.62341137e-09 -3.18111542e-09] [-3.97283405e-09 4.62341137e-09 3.18111542e-09] [ 3.97283405e-09 -4.62341137e-09 3.18111542e-09] [ 2.01025581e-09 1.02231006e-09 1.21726144e-09] [-2.01025581e-09 -1.02231006e-09 1.21726144e-09] [-2.01025581e-09 1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 -1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 1.02231006e-09 1.21726144e-09] [-2.01025581e-09 -1.02231006e-09 1.21726144e-09] [-2.01025581e-09 1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 -1.02231006e-09 -1.21726144e-09] [-2.01025581e-09 -1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 -1.02231006e-09 1.21726144e-09] [-2.01025581e-09 1.02231006e-09 1.21726144e-09] [-2.01025581e-09 -1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 1.02231006e-09 -1.21726144e-09] [ 2.01025581e-09 -1.02231006e-09 1.21726144e-09] [-2.01025581e-09 1.02231006e-09 1.21726144e-09] [ 2.91995915e-09 5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 -5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 -5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 -5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 -5.04117459e-10 4.94941025e-09] [-2.91995915e-09 -5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 -5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 -5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 5.04117459e-10 4.94941025e-09] [ 2.91995915e-09 -5.04117459e-10 -4.94941025e-09] [-2.91995915e-09 5.04117459e-10 -4.94941025e-09]] stress = [ 2.89888222e-11 -1.60643725e-10 4.07907915e-11 5.58755607e-34 0.00000000e+00 0.00000000e+00] energy per atom = -7.126727464522224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0