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 16:55:55 -849.724445 1.9931 BFGS: 1 16:55:56 -851.441860 1.2227 BFGS: 2 16:55:56 -852.159514 0.8224 BFGS: 3 16:55:56 -852.778413 0.7290 BFGS: 4 16:55:57 -853.182189 0.5140 BFGS: 5 16:55:57 -853.349749 0.3583 BFGS: 6 16:55:58 -853.456553 0.3287 BFGS: 7 16:55:58 -853.544257 0.3325 BFGS: 8 16:55:58 -853.607168 0.3515 BFGS: 9 16:55:59 -853.665366 0.3713 BFGS: 10 16:55:59 -853.729836 0.3849 BFGS: 11 16:55:59 -853.792359 0.3854 BFGS: 12 16:56:00 -853.831556 0.3740 BFGS: 13 16:56:00 -853.850428 0.3642 BFGS: 14 16:56:01 -853.866592 0.3603 BFGS: 15 16:56:01 -853.894136 0.3563 BFGS: 16 16:56:01 -853.920183 0.3576 BFGS: 17 16:56:02 -853.946565 0.3591 BFGS: 18 16:56:02 -853.972946 0.3605 BFGS: 19 16:56:03 -853.999103 0.3609 BFGS: 20 16:56:03 -854.025063 0.3606 BFGS: 21 16:56:03 -854.050936 0.3594 BFGS: 22 16:56:04 -854.076810 0.3574 BFGS: 23 16:56:04 -854.102745 0.3549 BFGS: 24 16:56:05 -854.128782 0.3519 BFGS: 25 16:56:06 -854.154935 0.3485 BFGS: 26 16:56:06 -854.181201 0.3447 BFGS: 27 16:56:07 -854.207566 0.3407 BFGS: 28 16:56:07 -854.234009 0.3364 BFGS: 29 16:56:08 -854.260505 0.3318 BFGS: 30 16:56:09 -854.287025 0.3271 BFGS: 31 16:56:09 -854.313542 0.3223 BFGS: 32 16:56:10 -854.340027 0.3172 BFGS: 33 16:56:11 -854.366452 0.3121 BFGS: 34 16:56:11 -854.392788 0.3068 BFGS: 35 16:56:12 -854.419009 0.3015 BFGS: 36 16:56:12 -854.445088 0.2960 BFGS: 37 16:56:14 -854.470999 0.2905 BFGS: 38 16:56:14 -854.496718 0.2850 BFGS: 39 16:56:15 -854.522222 0.2793 BFGS: 40 16:56:16 -854.547486 0.2736 BFGS: 41 16:56:16 -854.572490 0.2679 BFGS: 42 16:56:16 -854.597212 0.2621 BFGS: 43 16:56:17 -854.621633 0.2563 BFGS: 44 16:56:18 -854.645732 0.2504 BFGS: 45 16:56:19 -854.669492 0.2446 BFGS: 46 16:56:20 -854.692894 0.2387 BFGS: 47 16:56:20 -854.715923 0.2327 BFGS: 48 16:56:21 -854.738561 0.2268 BFGS: 49 16:56:21 -854.760793 0.2208 BFGS: 50 16:56:22 -854.782605 0.2149 BFGS: 51 16:56:22 -854.803982 0.2089 BFGS: 52 16:56:23 -854.824911 0.2029 BFGS: 53 16:56:24 -854.845380 0.1969 BFGS: 54 16:56:24 -854.865376 0.1908 BFGS: 55 16:56:25 -854.884888 0.1848 BFGS: 56 16:56:25 -854.903904 0.1788 BFGS: 57 16:56:26 -854.922415 0.1727 BFGS: 58 16:56:26 -854.940409 0.1667 BFGS: 59 16:56:27 -854.957879 0.1607 BFGS: 60 16:56:27 -854.974815 0.1546 BFGS: 61 16:56:28 -854.991208 0.1486 BFGS: 62 16:56:28 -855.007050 0.1425 BFGS: 63 16:56:29 -855.022334 0.1365 BFGS: 64 16:56:29 -855.037053 0.1304 BFGS: 65 16:56:30 -855.051199 0.1244 BFGS: 66 16:56:30 -855.064765 0.1184 BFGS: 67 16:56:31 -855.077747 0.1134 BFGS: 68 16:56:31 -855.090138 0.1086 BFGS: 69 16:56:32 -855.101931 0.1037 BFGS: 70 16:56:32 -855.113123 0.0987 BFGS: 71 16:56:33 -855.123707 0.0936 BFGS: 72 16:56:34 -855.133678 0.0885 BFGS: 73 16:56:35 -855.143033 0.0832 BFGS: 74 16:56:36 -855.151767 0.0779 BFGS: 75 16:56:36 -855.159875 0.0725 BFGS: 76 16:56:36 -855.167352 0.0671 BFGS: 77 16:56:37 -855.174195 0.0615 BFGS: 78 16:56:38 -855.180400 0.0559 BFGS: 79 16:56:38 -855.185963 0.0502 BFGS: 80 16:56:39 -855.190878 0.0444 BFGS: 81 16:56:40 -855.195143 0.0386 BFGS: 82 16:56:40 -855.198753 0.0326 BFGS: 83 16:56:41 -855.201702 0.0266 BFGS: 84 16:56:41 -855.203985 0.0205 BFGS: 85 16:56:42 -855.205595 0.0142 BFGS: 86 16:56:42 -855.206524 0.0089 BFGS: 87 16:56:42 -855.206771 0.0065 BFGS: 88 16:56:43 -855.206783 0.0066 BFGS: 89 16:56:43 -855.206870 0.0058 BFGS: 90 16:56:43 -855.206874 0.0055 BFGS: 91 16:56:44 -855.206876 0.0057 BFGS: 92 16:56:44 -855.206879 0.0059 BFGS: 93 16:56:45 -855.206887 0.0062 BFGS: 94 16:56:46 -855.206900 0.0063 BFGS: 95 16:56:47 -855.206917 0.0061 BFGS: 96 16:56:47 -855.206935 0.0053 BFGS: 97 16:56:48 -855.206954 0.0057 BFGS: 98 16:56:49 -855.206982 0.0059 BFGS: 99 16:56:49 -855.207029 0.0055 BFGS: 100 16:56:50 -855.207103 0.0049 BFGS: 101 16:56:51 -855.207185 0.0047 BFGS: 102 16:56:51 -855.207241 0.0047 BFGS: 103 16:56:52 -855.207269 0.0044 BFGS: 104 16:56:52 -855.207284 0.0035 BFGS: 105 16:56:53 -855.207292 0.0022 BFGS: 106 16:56:53 -855.207294 0.0010 BFGS: 107 16:56:54 -855.207295 0.0007 BFGS: 108 16:56:55 -855.207295 0.0003 BFGS: 109 16:56:56 -855.207296 0.0002 BFGS: 110 16:56:56 -855.207296 0.0001 BFGS: 111 16:56:57 -855.207296 0.0000 BFGS: 112 16:56:57 -855.207296 0.0000 BFGS: 113 16:56:57 -855.207296 0.0000 BFGS: 114 16:56:58 -855.207296 0.0000 BFGS: 115 16:56:58 -855.207296 0.0000 BFGS: 116 16:56:58 -855.207296 0.0000 BFGS: 117 16:56:59 -855.207296 0.0000 BFGS: 118 16:56:59 -855.207296 0.0000 BFGS: 119 16:57:00 -855.207296 0.0000 BFGS: 120 16:57:00 -855.207296 0.0000 BFGS: 121 16:57:00 -855.207296 0.0000 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