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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 21:17:41 -816.794885 2.866011 BFGS: 1 21:17:41 -819.337363 1.630406 BFGS: 2 21:17:41 -819.859364 0.967060 BFGS: 3 21:17:42 -820.109242 0.476539 BFGS: 4 21:17:42 -820.181922 0.251537 BFGS: 5 21:17:42 -820.240564 0.177453 BFGS: 6 21:17:42 -820.269341 0.153762 BFGS: 7 21:17:43 -820.277958 0.077674 BFGS: 8 21:17:43 -820.282061 0.082410 BFGS: 9 21:17:43 -820.283627 0.083515 BFGS: 10 21:17:43 -820.285318 0.082795 BFGS: 11 21:17:44 -820.286715 0.083497 BFGS: 12 21:17:44 -820.288117 0.080585 BFGS: 13 21:17:44 -820.289356 0.081081 BFGS: 14 21:17:44 -820.290339 0.078521 BFGS: 15 21:17:45 -820.291060 0.077002 BFGS: 16 21:17:45 -820.291763 0.075381 BFGS: 17 21:17:45 -820.292895 0.073037 BFGS: 18 21:17:45 -820.294231 0.070766 BFGS: 19 21:17:46 -820.295577 0.069368 BFGS: 20 21:17:46 -820.296970 0.068876 BFGS: 21 21:17:46 -820.299009 0.068971 BFGS: 22 21:17:47 -820.302044 0.086945 BFGS: 23 21:17:47 -820.305269 0.095632 BFGS: 24 21:17:47 -820.308659 0.098138 BFGS: 25 21:17:47 -820.312095 0.096463 BFGS: 26 21:17:48 -820.315473 0.091808 BFGS: 27 21:17:48 -820.318711 0.084957 BFGS: 28 21:17:48 -820.321750 0.076421 BFGS: 29 21:17:48 -820.324545 0.066537 BFGS: 30 21:17:49 -820.327058 0.055520 BFGS: 31 21:17:49 -820.329252 0.043507 BFGS: 32 21:17:49 -820.331090 0.035171 BFGS: 33 21:17:49 -820.332532 0.026734 BFGS: 34 21:17:50 -820.333525 0.018522 BFGS: 35 21:17:50 -820.333937 0.020260 BFGS: 36 21:17:50 -820.334178 0.020883 BFGS: 37 21:17:51 -820.334363 0.020662 BFGS: 38 21:17:51 -820.334412 0.020018 BFGS: 39 21:17:51 -820.334444 0.019348 BFGS: 40 21:17:51 -820.334481 0.018636 BFGS: 41 21:17:52 -820.334520 0.018167 BFGS: 42 21:17:52 -820.334552 0.018210 BFGS: 43 21:17:52 -820.334583 0.018623 BFGS: 44 21:17:52 -820.334627 0.019307 BFGS: 45 21:17:53 -820.334702 0.020179 BFGS: 46 21:17:53 -820.334836 0.020964 BFGS: 47 21:17:53 -820.335082 0.021132 BFGS: 48 21:17:53 -820.335542 0.022632 BFGS: 49 21:17:54 -820.336134 0.026747 BFGS: 50 21:17:54 -820.336769 0.027845 BFGS: 51 21:17:54 -820.337434 0.029958 BFGS: 52 21:17:54 -820.338116 0.032117 BFGS: 53 21:17:55 -820.338807 0.033922 BFGS: 54 21:17:55 -820.339503 0.035424 BFGS: 55 21:17:55 -820.340202 0.036664 BFGS: 56 21:17:56 -820.340906 0.037673 BFGS: 57 21:17:56 -820.341612 0.038480 BFGS: 58 21:17:56 -820.342322 0.039107 BFGS: 59 21:17:56 -820.343035 0.039576 BFGS: 60 21:17:57 -820.343750 0.039903 BFGS: 61 21:17:57 -820.344467 0.040101 BFGS: 62 21:17:57 -820.345185 0.040183 BFGS: 63 21:17:57 -820.345903 0.040160 BFGS: 64 21:17:58 -820.346620 0.040039 BFGS: 65 21:17:58 -820.347335 0.039830 BFGS: 66 21:17:58 -820.348047 0.039538 BFGS: 67 21:17:58 -820.348756 0.039170 BFGS: 68 21:17:59 -820.349459 0.038731 BFGS: 69 21:17:59 -820.350157 0.038226 BFGS: 70 21:17:59 -820.350848 0.037660 BFGS: 71 21:17:59 -820.351530 0.037036 BFGS: 72 21:18:00 -820.352204 0.036359 BFGS: 73 21:18:00 -820.352867 0.035631 BFGS: 74 21:18:00 -820.353520 0.034855 BFGS: 75 21:18:01 -820.354160 0.034036 BFGS: 76 21:18:01 -820.354788 0.033174 BFGS: 77 21:18:01 -820.355402 0.032274 BFGS: 78 21:18:01 -820.356002 0.031336 BFGS: 79 21:18:02 -820.356586 0.030363 BFGS: 80 21:18:02 -820.357154 0.029358 BFGS: 81 21:18:02 -820.357705 0.028321 BFGS: 82 21:18:02 -820.358238 0.027255 BFGS: 83 21:18:03 -820.358753 0.026160 BFGS: 84 21:18:03 -820.359249 0.025039 BFGS: 85 21:18:03 -820.359726 0.023893 BFGS: 86 21:18:03 -820.360182 0.022723 BFGS: 87 21:18:04 -820.360618 0.021529 BFGS: 88 21:18:04 -820.361032 0.020313 BFGS: 89 21:18:04 -820.361425 0.019077 BFGS: 90 21:18:04 -820.361796 0.019932 BFGS: 91 21:18:05 -820.362144 0.020949 BFGS: 92 21:18:05 -820.362470 0.021967 BFGS: 93 21:18:05 -820.362772 0.022988 BFGS: 94 21:18:06 -820.363051 0.024011 BFGS: 95 21:18:06 -820.363306 0.025034 BFGS: 96 21:18:06 -820.363537 0.026058 BFGS: 97 21:18:06 -820.363745 0.027081 BFGS: 98 21:18:07 -820.363928 0.028104 BFGS: 99 21:18:07 -820.364088 0.029125 BFGS: 100 21:18:07 -820.364225 0.030142 BFGS: 101 21:18:07 -820.364339 0.031155 BFGS: 102 21:18:08 -820.364432 0.032160 BFGS: 103 21:18:08 -820.364506 0.033153 BFGS: 104 21:18:08 -820.364568 0.034125 BFGS: 105 21:18:08 -820.364628 0.035059 BFGS: 106 21:18:09 -820.364709 0.035917 BFGS: 107 21:18:09 -820.364840 0.036644 BFGS: 108 21:18:09 -820.365053 0.037166 BFGS: 109 21:18:10 -820.365382 0.037389 BFGS: 110 21:18:10 -820.365863 0.037190 BFGS: 111 21:18:10 -820.366535 0.036390 BFGS: 112 21:18:10 -820.367438 0.034736 BFGS: 113 21:18:11 -820.368599 0.031856 BFGS: 114 21:18:11 -820.369922 0.027559 BFGS: 115 21:18:11 -820.371063 0.029057 BFGS: 116 21:18:11 -820.372106 0.029959 BFGS: 117 21:18:12 -820.373097 0.029062 BFGS: 118 21:18:12 -820.374051 0.025992 BFGS: 119 21:18:12 -820.374944 0.019837 BFGS: 120 21:18:12 -820.375423 0.013877 BFGS: 121 21:18:13 -820.375710 0.008816 BFGS: 122 21:18:13 -820.375885 0.004800 BFGS: 123 21:18:13 -820.375983 0.001839 BFGS: 124 21:18:13 -820.376022 0.001182 BFGS: 125 21:18:14 -820.376028 0.000757 BFGS: 126 21:18:14 -820.376030 0.000235 BFGS: 127 21:18:14 -820.376030 0.000085 BFGS: 128 21:18:14 -820.376030 0.000035 BFGS: 129 21:18:14 -820.376030 0.000018 BFGS: 130 21:18:15 -820.376030 0.000014 BFGS: 131 21:18:15 -820.376030 0.000007 BFGS: 132 21:18:15 -820.376030 0.000002 BFGS: 133 21:18:15 -820.376030 0.000000 BFGS: 134 21:18:16 -820.376030 0.000000 BFGS: 135 21:18:16 -820.376030 0.000000 BFGS: 136 21:18:16 -820.376030 0.000000 BFGS: 137 21:18:17 -820.376030 0.000000 Minimization converged after 137 steps. Maximum force component: 2.648524935824903e-09 eV/Angstrom Maximum stress component: 6.323715223771764e-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] [0.00000000e+00 4.04907789e-01 8.77175840e-02] [1.53274912e-35 5.95092211e-01 9.12282416e-01] [1.12557315e-35 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([[16.408929023967847, 0.0, 0.0], [0.0, 9.01248772194324, -8.010638517692203e-34], [0.0, 2.2136510836831685e-31, 9.07966266554803]]) forces = [[ 0.00000000e+00 -6.03054773e-10 1.89821847e-09] [ 0.00000000e+00 6.03054773e-10 1.89821847e-09] [ 0.00000000e+00 -6.03054773e-10 -1.89821847e-09] [ 0.00000000e+00 6.03054773e-10 -1.89821847e-09] [ 0.00000000e+00 -6.03054773e-10 1.89821847e-09] [ 0.00000000e+00 6.03054773e-10 1.89821847e-09] [ 0.00000000e+00 -6.03054773e-10 -1.89821847e-09] [ 0.00000000e+00 6.03054773e-10 -1.89821847e-09] [ 2.05477141e-09 -2.34862746e-09 -8.95323864e-31] [-2.05477141e-09 2.34862746e-09 -2.08754854e-43] [-2.05477141e-09 -2.34862746e-09 -8.95323864e-31] [ 2.05477141e-09 2.34862746e-09 -2.08754854e-43] [ 2.05477141e-09 -2.34862746e-09 -8.95323864e-31] [-2.05477141e-09 2.34862746e-09 -2.08754854e-43] [-2.05477141e-09 -2.34862746e-09 -8.95323864e-31] [ 2.05477141e-09 2.34862746e-09 -2.08754854e-43] [ 1.63034213e-09 -2.64006416e-41 -1.08286677e-09] [-1.63034213e-09 -2.64006416e-41 -1.08286677e-09] [-1.63034213e-09 2.64006416e-41 1.08286677e-09] [ 1.63034213e-09 2.64006416e-41 1.08286677e-09] [ 1.63034213e-09 -2.64006416e-41 -1.08286677e-09] [-1.63034213e-09 -2.64006416e-41 -1.08286677e-09] [-1.63034213e-09 2.64006416e-41 1.08286677e-09] [ 1.63034213e-09 2.64006416e-41 1.08286677e-09] [ 2.43779907e-09 3.57946311e-10 3.29280735e-10] [-2.43779907e-09 -3.57946311e-10 3.29280735e-10] [-2.43779907e-09 3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 -3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 3.57946311e-10 3.29280735e-10] [-2.43779907e-09 -3.57946311e-10 3.29280735e-10] [-2.43779907e-09 3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 -3.57946311e-10 -3.29280735e-10] [-2.43779907e-09 -3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 -3.57946311e-10 3.29280735e-10] [-2.43779907e-09 3.57946311e-10 3.29280735e-10] [-2.43779907e-09 -3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 3.57946311e-10 -3.29280735e-10] [ 2.43779907e-09 -3.57946311e-10 3.29280735e-10] [-2.43779907e-09 3.57946311e-10 3.29280735e-10] [-3.89131630e-10 -9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 -9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 -9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 -9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 9.39316458e-10 -1.63340461e-09] [ 3.89131630e-10 9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 -9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 -9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 -9.39316458e-10 -1.63340461e-09] [-3.89131630e-10 9.39316458e-10 1.63340461e-09] [ 3.89131630e-10 -9.39316458e-10 1.63340461e-09] [-1.84415399e-09 -2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 -2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 -2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 -2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 2.64852494e-09 -1.51373780e-09] [ 1.84415399e-09 2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 -2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 -2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 -2.64852494e-09 -1.51373780e-09] [-1.84415399e-09 2.64852494e-09 1.51373780e-09] [ 1.84415399e-09 -2.64852494e-09 1.51373780e-09] [ 2.54877203e-10 2.38853765e-09 2.48583820e-10] [-2.54877203e-10 -2.38853765e-09 2.48583820e-10] [-2.54877203e-10 2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 -2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 2.38853765e-09 2.48583820e-10] [-2.54877203e-10 -2.38853765e-09 2.48583820e-10] [-2.54877203e-10 2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 -2.38853765e-09 -2.48583820e-10] [-2.54877203e-10 -2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 -2.38853765e-09 2.48583820e-10] [-2.54877203e-10 2.38853765e-09 2.48583820e-10] [-2.54877203e-10 -2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 2.38853765e-09 -2.48583820e-10] [ 2.54877203e-10 -2.38853765e-09 2.48583820e-10] [-2.54877203e-10 2.38853765e-09 2.48583820e-10] [-1.00043274e-09 2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 -2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 -2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 -2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 -2.68720601e-10 -9.50606260e-10] [ 1.00043274e-09 -2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 -2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 -2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 2.68720601e-10 -9.50606260e-10] [-1.00043274e-09 -2.68720601e-10 9.50606260e-10] [ 1.00043274e-09 2.68720601e-10 9.50606260e-10] [-4.71859218e-11 2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 -2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 -2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 -2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 -2.41564405e-09 -3.10016124e-10] [ 4.71859218e-11 -2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 -2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 -2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 2.41564405e-09 -3.10016124e-10] [-4.71859218e-11 -2.41564405e-09 3.10016124e-10] [ 4.71859218e-11 2.41564405e-09 3.10016124e-10]] stress = [ 2.71742774e-11 2.58290203e-12 -6.32371522e-11 6.02512484e-34 0.00000000e+00 0.00000000e+00] energy per atom = -6.836466916990278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0