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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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 16:55:53 -816.794885 2.8660 BFGS: 1 16:55:53 -819.337363 1.6304 BFGS: 2 16:55:53 -819.859364 0.9671 BFGS: 3 16:55:53 -820.109242 0.4765 BFGS: 4 16:55:54 -820.181922 0.2515 BFGS: 5 16:55:54 -820.240564 0.1775 BFGS: 6 16:55:55 -820.269341 0.1538 BFGS: 7 16:55:55 -820.277958 0.0777 BFGS: 8 16:55:56 -820.282061 0.0824 BFGS: 9 16:55:57 -820.283627 0.0835 BFGS: 10 16:55:57 -820.285318 0.0828 BFGS: 11 16:55:58 -820.286715 0.0835 BFGS: 12 16:55:59 -820.288117 0.0806 BFGS: 13 16:55:59 -820.289356 0.0811 BFGS: 14 16:56:00 -820.290339 0.0785 BFGS: 15 16:56:01 -820.291060 0.0770 BFGS: 16 16:56:01 -820.291763 0.0754 BFGS: 17 16:56:01 -820.292895 0.0730 BFGS: 18 16:56:02 -820.294231 0.0708 BFGS: 19 16:56:02 -820.295577 0.0694 BFGS: 20 16:56:03 -820.296970 0.0689 BFGS: 21 16:56:03 -820.299009 0.0690 BFGS: 22 16:56:04 -820.302044 0.0869 BFGS: 23 16:56:05 -820.305269 0.0956 BFGS: 24 16:56:05 -820.308659 0.0981 BFGS: 25 16:56:06 -820.312095 0.0965 BFGS: 26 16:56:06 -820.315473 0.0918 BFGS: 27 16:56:07 -820.318711 0.0850 BFGS: 28 16:56:08 -820.321750 0.0764 BFGS: 29 16:56:08 -820.324545 0.0665 BFGS: 30 16:56:09 -820.327058 0.0555 BFGS: 31 16:56:09 -820.329252 0.0435 BFGS: 32 16:56:09 -820.331090 0.0352 BFGS: 33 16:56:10 -820.332532 0.0267 BFGS: 34 16:56:10 -820.333525 0.0185 BFGS: 35 16:56:11 -820.333937 0.0203 BFGS: 36 16:56:11 -820.334178 0.0209 BFGS: 37 16:56:11 -820.334363 0.0207 BFGS: 38 16:56:12 -820.334412 0.0200 BFGS: 39 16:56:12 -820.334444 0.0193 BFGS: 40 16:56:13 -820.334481 0.0186 BFGS: 41 16:56:13 -820.334520 0.0182 BFGS: 42 16:56:14 -820.334552 0.0182 BFGS: 43 16:56:14 -820.334583 0.0186 BFGS: 44 16:56:15 -820.334627 0.0193 BFGS: 45 16:56:15 -820.334702 0.0202 BFGS: 46 16:56:16 -820.334836 0.0210 BFGS: 47 16:56:16 -820.335082 0.0211 BFGS: 48 16:56:17 -820.335542 0.0226 BFGS: 49 16:56:17 -820.336134 0.0267 BFGS: 50 16:56:17 -820.336769 0.0278 BFGS: 51 16:56:17 -820.337434 0.0300 BFGS: 52 16:56:18 -820.338116 0.0321 BFGS: 53 16:56:18 -820.338807 0.0339 BFGS: 54 16:56:19 -820.339503 0.0354 BFGS: 55 16:56:19 -820.340202 0.0367 BFGS: 56 16:56:20 -820.340906 0.0377 BFGS: 57 16:56:20 -820.341612 0.0385 BFGS: 58 16:56:21 -820.342322 0.0391 BFGS: 59 16:56:21 -820.343035 0.0396 BFGS: 60 16:56:22 -820.343750 0.0399 BFGS: 61 16:56:22 -820.344467 0.0401 BFGS: 62 16:56:23 -820.345185 0.0402 BFGS: 63 16:56:23 -820.345903 0.0402 BFGS: 64 16:56:24 -820.346620 0.0400 BFGS: 65 16:56:24 -820.347335 0.0398 BFGS: 66 16:56:24 -820.348047 0.0395 BFGS: 67 16:56:25 -820.348756 0.0392 BFGS: 68 16:56:26 -820.349459 0.0387 BFGS: 69 16:56:26 -820.350157 0.0382 BFGS: 70 16:56:27 -820.350848 0.0377 BFGS: 71 16:56:27 -820.351530 0.0370 BFGS: 72 16:56:28 -820.352204 0.0364 BFGS: 73 16:56:28 -820.352867 0.0356 BFGS: 74 16:56:29 -820.353520 0.0349 BFGS: 75 16:56:29 -820.354160 0.0340 BFGS: 76 16:56:30 -820.354788 0.0332 BFGS: 77 16:56:30 -820.355402 0.0323 BFGS: 78 16:56:30 -820.356002 0.0313 BFGS: 79 16:56:31 -820.356586 0.0304 BFGS: 80 16:56:31 -820.357154 0.0294 BFGS: 81 16:56:32 -820.357705 0.0283 BFGS: 82 16:56:32 -820.358238 0.0273 BFGS: 83 16:56:32 -820.358753 0.0262 BFGS: 84 16:56:33 -820.359249 0.0250 BFGS: 85 16:56:33 -820.359726 0.0239 BFGS: 86 16:56:33 -820.360182 0.0227 BFGS: 87 16:56:33 -820.360618 0.0215 BFGS: 88 16:56:34 -820.361032 0.0203 BFGS: 89 16:56:34 -820.361425 0.0191 BFGS: 90 16:56:35 -820.361796 0.0199 BFGS: 91 16:56:35 -820.362144 0.0209 BFGS: 92 16:56:35 -820.362470 0.0220 BFGS: 93 16:56:36 -820.362772 0.0230 BFGS: 94 16:56:36 -820.363051 0.0240 BFGS: 95 16:56:37 -820.363306 0.0250 BFGS: 96 16:56:37 -820.363537 0.0261 BFGS: 97 16:56:38 -820.363745 0.0271 BFGS: 98 16:56:38 -820.363928 0.0281 BFGS: 99 16:56:38 -820.364088 0.0291 BFGS: 100 16:56:39 -820.364225 0.0301 BFGS: 101 16:56:39 -820.364339 0.0312 BFGS: 102 16:56:39 -820.364432 0.0322 BFGS: 103 16:56:40 -820.364506 0.0332 BFGS: 104 16:56:40 -820.364568 0.0341 BFGS: 105 16:56:41 -820.364628 0.0351 BFGS: 106 16:56:41 -820.364709 0.0359 BFGS: 107 16:56:42 -820.364840 0.0366 BFGS: 108 16:56:42 -820.365053 0.0372 BFGS: 109 16:56:43 -820.365382 0.0374 BFGS: 110 16:56:43 -820.365863 0.0372 BFGS: 111 16:56:43 -820.366535 0.0364 BFGS: 112 16:56:44 -820.367438 0.0347 BFGS: 113 16:56:44 -820.368599 0.0319 BFGS: 114 16:56:44 -820.369922 0.0276 BFGS: 115 16:56:45 -820.371063 0.0291 BFGS: 116 16:56:45 -820.372106 0.0300 BFGS: 117 16:56:45 -820.373097 0.0291 BFGS: 118 16:56:46 -820.374051 0.0260 BFGS: 119 16:56:46 -820.374944 0.0198 BFGS: 120 16:56:47 -820.375423 0.0139 BFGS: 121 16:56:47 -820.375710 0.0088 BFGS: 122 16:56:47 -820.375885 0.0048 BFGS: 123 16:56:48 -820.375983 0.0018 BFGS: 124 16:56:48 -820.376022 0.0012 BFGS: 125 16:56:48 -820.376028 0.0008 BFGS: 126 16:56:49 -820.376030 0.0002 BFGS: 127 16:56:49 -820.376030 0.0001 BFGS: 128 16:56:49 -820.376030 0.0000 BFGS: 129 16:56:50 -820.376030 0.0000 BFGS: 130 16:56:50 -820.376030 0.0000 BFGS: 131 16:56:50 -820.376030 0.0000 BFGS: 132 16:56:51 -820.376030 0.0000 BFGS: 133 16:56:51 -820.376030 0.0000 BFGS: 134 16:56:51 -820.376030 0.0000 BFGS: 135 16:56:52 -820.376030 0.0000 BFGS: 136 16:56:52 -820.376030 0.0000 BFGS: 137 16:56:53 -820.376030 0.0000 Minimization converged after 137 steps. Maximum force component: 2.6486182717541666e-09 eV/Angstrom Maximum stress component: 6.323990213240742e-11 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 = [[0.00000000e+00 5.95092211e-01 8.77175840e-02] [1.92817808e-36 4.04907789e-01 8.77175840e-02] [3.36757823e-36 5.95092211e-01 9.12282416e-01] [0.00000000e+00 4.04907789e-01 9.12282416e-01] [5.00000000e-01 9.50922112e-02 5.87717584e-01] [5.00000000e-01 9.04907789e-01 5.87717584e-01] [5.00000000e-01 9.50922112e-02 4.12282416e-01] [5.00000000e-01 9.04907789e-01 4.12282416e-01] [7.86939310e-01 9.23853010e-01 1.94349764e-16] [2.13060690e-01 7.61469898e-02 1.94349764e-16] [2.13060690e-01 9.23853010e-01 1.94349764e-16] [7.86939310e-01 7.61469898e-02 1.94349764e-16] [2.86939310e-01 4.23853010e-01 5.00000000e-01] [7.13060690e-01 5.76146990e-01 5.00000000e-01] [7.13060690e-01 4.23853010e-01 5.00000000e-01] [2.86939310e-01 5.76146990e-01 5.00000000e-01] [9.51626546e-01 0.00000000e+00 4.05788453e-01] [4.83734536e-02 0.00000000e+00 4.05788453e-01] [4.83734536e-02 0.00000000e+00 5.94211547e-01] [9.51626546e-01 0.00000000e+00 5.94211547e-01] [4.51626546e-01 5.00000000e-01 9.05788453e-01] [5.48373454e-01 5.00000000e-01 9.05788453e-01] [5.48373454e-01 5.00000000e-01 9.42115472e-02] [4.51626546e-01 5.00000000e-01 9.42115472e-02] [3.40067248e-01 4.18820489e-01 7.53504639e-01] [6.59932752e-01 5.81179511e-01 7.53504639e-01] [6.59932752e-01 4.18820489e-01 2.46495361e-01] [3.40067248e-01 5.81179511e-01 2.46495361e-01] [8.40067248e-01 9.18820489e-01 2.53504639e-01] [1.59932752e-01 8.11795107e-02 2.53504639e-01] [1.59932752e-01 9.18820489e-01 7.46495361e-01] [8.40067248e-01 8.11795107e-02 7.46495361e-01] [6.59932752e-01 5.81179511e-01 2.46495361e-01] [3.40067248e-01 4.18820489e-01 2.46495361e-01] [3.40067248e-01 5.81179511e-01 7.53504639e-01] [6.59932752e-01 4.18820489e-01 7.53504639e-01] [1.59932752e-01 8.11795107e-02 7.46495361e-01] [8.40067248e-01 9.18820489e-01 7.46495361e-01] [8.40067248e-01 8.11795107e-02 2.53504639e-01] [1.59932752e-01 9.18820489e-01 2.53504639e-01] [4.10907542e-01 3.68248047e-01 8.38292903e-01] [5.89092458e-01 6.31751953e-01 8.38292903e-01] [5.89092458e-01 3.68248047e-01 1.61707097e-01] [4.10907542e-01 6.31751953e-01 1.61707097e-01] [9.10907542e-01 8.68248047e-01 3.38292903e-01] [8.90924584e-02 1.31751953e-01 3.38292903e-01] [8.90924584e-02 8.68248047e-01 6.61707097e-01] [9.10907542e-01 1.31751953e-01 6.61707097e-01] [5.89092458e-01 6.31751953e-01 1.61707097e-01] [4.10907542e-01 3.68248047e-01 1.61707097e-01] [4.10907542e-01 6.31751953e-01 8.38292903e-01] [5.89092458e-01 3.68248047e-01 8.38292903e-01] [8.90924584e-02 1.31751953e-01 6.61707097e-01] [9.10907542e-01 8.68248047e-01 6.61707097e-01] [9.10907542e-01 1.31751953e-01 3.38292903e-01] [8.90924584e-02 8.68248047e-01 3.38292903e-01] [3.14968054e-01 3.42083863e-01 6.32006421e-01] [6.85031946e-01 6.57916137e-01 6.32006421e-01] [6.85031946e-01 3.42083863e-01 3.67993579e-01] [3.14968054e-01 6.57916137e-01 3.67993579e-01] [8.14968054e-01 8.42083863e-01 1.32006421e-01] [1.85031946e-01 1.57916137e-01 1.32006421e-01] [1.85031946e-01 8.42083863e-01 8.67993579e-01] [8.14968054e-01 1.57916137e-01 8.67993579e-01] [6.85031946e-01 6.57916137e-01 3.67993579e-01] [3.14968054e-01 3.42083863e-01 3.67993579e-01] [3.14968054e-01 6.57916137e-01 6.32006421e-01] [6.85031946e-01 3.42083863e-01 6.32006421e-01] [1.85031946e-01 1.57916137e-01 8.67993579e-01] [8.14968054e-01 8.42083863e-01 8.67993579e-01] [8.14968054e-01 1.57916137e-01 1.32006421e-01] [1.85031946e-01 8.42083863e-01 1.32006421e-01] [4.55096457e-01 2.48749497e-01 7.90138665e-01] [5.44903543e-01 7.51250503e-01 7.90138665e-01] [5.44903543e-01 2.48749497e-01 2.09861335e-01] [4.55096457e-01 7.51250503e-01 2.09861335e-01] [9.55096457e-01 7.48749497e-01 2.90138665e-01] [4.49035433e-02 2.51250503e-01 2.90138665e-01] [4.49035433e-02 7.48749497e-01 7.09861335e-01] [9.55096457e-01 2.51250503e-01 7.09861335e-01] [5.44903543e-01 7.51250503e-01 2.09861335e-01] [4.55096457e-01 2.48749497e-01 2.09861335e-01] [4.55096457e-01 7.51250503e-01 7.90138665e-01] [5.44903543e-01 2.48749497e-01 7.90138665e-01] [4.49035433e-02 2.51250503e-01 7.09861335e-01] [9.55096457e-01 7.48749497e-01 7.09861335e-01] [9.55096457e-01 2.51250503e-01 2.90138665e-01] [4.49035433e-02 7.48749497e-01 2.90138665e-01] [3.61586675e-01 2.10556635e-01 5.81922086e-01] [6.38413325e-01 7.89443365e-01 5.81922086e-01] [6.38413325e-01 2.10556635e-01 4.18077914e-01] [3.61586675e-01 7.89443365e-01 4.18077914e-01] [8.61586675e-01 7.10556635e-01 8.19220860e-02] [1.38413325e-01 2.89443365e-01 8.19220860e-02] [1.38413325e-01 7.10556635e-01 9.18077914e-01] [8.61586675e-01 2.89443365e-01 9.18077914e-01] [6.38413325e-01 7.89443365e-01 4.18077914e-01] [3.61586675e-01 2.10556635e-01 4.18077914e-01] [3.61586675e-01 7.89443365e-01 5.81922086e-01] [6.38413325e-01 2.10556635e-01 5.81922086e-01] [1.38413325e-01 2.89443365e-01 9.18077914e-01] [8.61586675e-01 7.10556635e-01 9.18077914e-01] [8.61586675e-01 2.89443365e-01 8.19220860e-02] [1.38413325e-01 7.10556635e-01 8.19220860e-02] [4.27562651e-01 1.62837409e-01 6.61481867e-01] [5.72437349e-01 8.37162591e-01 6.61481867e-01] [5.72437349e-01 1.62837409e-01 3.38518133e-01] [4.27562651e-01 8.37162591e-01 3.38518133e-01] [9.27562651e-01 6.62837409e-01 1.61481867e-01] [7.24373486e-02 3.37162591e-01 1.61481867e-01] [7.24373486e-02 6.62837409e-01 8.38518133e-01] [9.27562651e-01 3.37162591e-01 8.38518133e-01] [5.72437349e-01 8.37162591e-01 3.38518133e-01] [4.27562651e-01 1.62837409e-01 3.38518133e-01] [4.27562651e-01 8.37162591e-01 6.61481867e-01] [5.72437349e-01 1.62837409e-01 6.61481867e-01] [7.24373486e-02 3.37162591e-01 8.38518133e-01] [9.27562651e-01 6.62837409e-01 8.38518133e-01] [9.27562651e-01 3.37162591e-01 1.61481867e-01] [7.24373486e-02 6.62837409e-01 1.61481867e-01]] cellpar = Cell([[16.408929023968167, 0.0, 0.0], [0.0, 9.012487721943282, -8.009762556632368e-34], [0.0, 2.2136504421159994e-31, 9.079662665548094]]) forces = [[-1.01127833e-31 -6.03112726e-10 1.89829008e-09] [ 2.52819582e-32 6.03112726e-10 1.89829008e-09] [ 0.00000000e+00 -6.03112726e-10 -1.89829008e-09] [ 0.00000000e+00 6.03112726e-10 -1.89829008e-09] [ 0.00000000e+00 -6.03112726e-10 1.89829008e-09] [ 0.00000000e+00 6.03112726e-10 1.89829008e-09] [ 0.00000000e+00 -6.03112726e-10 -1.89829008e-09] [ 0.00000000e+00 6.03112726e-10 -1.89829008e-09] [ 2.05481049e-09 -2.34869602e-09 2.08738120e-43] [-2.05481049e-09 2.34869602e-09 -2.08738120e-43] [-2.05481049e-09 -2.34869602e-09 2.08738120e-43] [ 2.05481049e-09 2.34869602e-09 -2.08738120e-43] [ 2.05481049e-09 -2.34869602e-09 2.08738120e-43] [-2.05481049e-09 2.34869602e-09 -2.08738120e-43] [-2.05481049e-09 -2.34869602e-09 2.08738120e-43] [ 2.05481049e-09 2.34869602e-09 -2.08738120e-43] [ 1.63041480e-09 -2.64014750e-41 -1.08290127e-09] [-1.63041480e-09 -2.64014750e-41 -1.08290127e-09] [-1.63041480e-09 2.64014750e-41 1.08290127e-09] [ 1.63041480e-09 2.64014750e-41 1.08290127e-09] [ 1.63041480e-09 -2.64014750e-41 -1.08290127e-09] [-1.63041480e-09 -2.64014750e-41 -1.08290127e-09] [-1.63041480e-09 2.64014750e-41 1.08290127e-09] [ 1.63041480e-09 2.64014750e-41 1.08290127e-09] [ 2.43796894e-09 3.57986779e-10 3.29346272e-10] [-2.43796894e-09 -3.57986779e-10 3.29346272e-10] [-2.43796894e-09 3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 -3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 3.57986779e-10 3.29346272e-10] [-2.43796894e-09 -3.57986779e-10 3.29346272e-10] [-2.43796894e-09 3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 -3.57986779e-10 -3.29346272e-10] [-2.43796894e-09 -3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 -3.57986779e-10 3.29346272e-10] [-2.43796894e-09 3.57986779e-10 3.29346272e-10] [-2.43796894e-09 -3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 3.57986779e-10 -3.29346272e-10] [ 2.43796894e-09 -3.57986779e-10 3.29346272e-10] [-2.43796894e-09 3.57986779e-10 3.29346272e-10] [-3.89022092e-10 -9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 -9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 -9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 -9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 9.39178540e-10 -1.63351999e-09] [ 3.89022092e-10 9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 -9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 -9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 -9.39178540e-10 -1.63351999e-09] [-3.89022092e-10 9.39178540e-10 1.63351999e-09] [ 3.89022092e-10 -9.39178540e-10 1.63351999e-09] [-1.84427939e-09 -2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 -2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 -2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 -2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 2.64861827e-09 -1.51382746e-09] [ 1.84427939e-09 2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 -2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 -2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 -2.64861827e-09 -1.51382746e-09] [-1.84427939e-09 2.64861827e-09 1.51382746e-09] [ 1.84427939e-09 -2.64861827e-09 1.51382746e-09] [ 2.55054422e-10 2.38871667e-09 2.48706389e-10] [-2.55054422e-10 -2.38871667e-09 2.48706389e-10] [-2.55054422e-10 2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 -2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 2.38871667e-09 2.48706389e-10] [-2.55054422e-10 -2.38871667e-09 2.48706389e-10] [-2.55054422e-10 2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 -2.38871667e-09 -2.48706389e-10] [-2.55054422e-10 -2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 -2.38871667e-09 2.48706389e-10] [-2.55054422e-10 2.38871667e-09 2.48706389e-10] [-2.55054422e-10 -2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 2.38871667e-09 -2.48706389e-10] [ 2.55054422e-10 -2.38871667e-09 2.48706389e-10] [-2.55054422e-10 2.38871667e-09 2.48706389e-10] [-1.00052366e-09 2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 -2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 -2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 -2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 -2.68662648e-10 -9.50632517e-10] [ 1.00052366e-09 -2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 -2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 -2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 2.68662648e-10 -9.50632517e-10] [-1.00052366e-09 -2.68662648e-10 9.50632517e-10] [ 1.00052366e-09 2.68662648e-10 9.50632517e-10] [-4.72608619e-11 2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 -2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 -2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 -2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 -2.41579368e-09 -3.10169945e-10] [ 4.72608619e-11 -2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 -2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 -2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 2.41579368e-09 -3.10169945e-10] [-4.72608619e-11 -2.41579368e-09 3.10169945e-10] [ 4.72608619e-11 2.41579368e-09 3.10169945e-10]] stress = [ 2.71770914e-11 2.58680676e-12 -6.32399021e-11 1.50628120e-34 0.00000000e+00 0.00000000e+00] energy per atom = -6.836466916990277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0