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_KimLee_2008_TiC__MO_134206624109_001 ==== 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 18:25:22 -816.794885 2.866014 BFGS: 1 18:25:23 -819.337362 1.630406 BFGS: 2 18:25:23 -819.859363 0.967063 BFGS: 3 18:25:24 -820.109242 0.476541 BFGS: 4 18:25:24 -820.181922 0.251536 BFGS: 5 18:25:24 -820.240564 0.177456 BFGS: 6 18:25:25 -820.269341 0.153764 BFGS: 7 18:25:25 -820.277958 0.077675 BFGS: 8 18:25:25 -820.282061 0.082410 BFGS: 9 18:25:25 -820.283627 0.083516 BFGS: 10 18:25:26 -820.285318 0.082793 BFGS: 11 18:25:26 -820.286715 0.083499 BFGS: 12 18:25:26 -820.288116 0.080585 BFGS: 13 18:25:27 -820.289356 0.081079 BFGS: 14 18:25:27 -820.290339 0.078524 BFGS: 15 18:25:27 -820.291060 0.077004 BFGS: 16 18:25:28 -820.291763 0.075381 BFGS: 17 18:25:28 -820.292895 0.073035 BFGS: 18 18:25:28 -820.294231 0.070764 BFGS: 19 18:25:29 -820.295577 0.069366 BFGS: 20 18:25:29 -820.296970 0.068875 BFGS: 21 18:25:29 -820.299009 0.068976 BFGS: 22 18:25:30 -820.302044 0.086954 BFGS: 23 18:25:30 -820.305269 0.095641 BFGS: 24 18:25:30 -820.308659 0.098146 BFGS: 25 18:25:30 -820.312096 0.096470 BFGS: 26 18:25:31 -820.315473 0.091813 BFGS: 27 18:25:31 -820.318711 0.084961 BFGS: 28 18:25:31 -820.321750 0.076424 BFGS: 29 18:25:32 -820.324545 0.066540 BFGS: 30 18:25:32 -820.327058 0.055521 BFGS: 31 18:25:32 -820.329251 0.043507 BFGS: 32 18:25:33 -820.331090 0.035170 BFGS: 33 18:25:33 -820.332532 0.026733 BFGS: 34 18:25:33 -820.333525 0.018523 BFGS: 35 18:25:34 -820.333937 0.020261 BFGS: 36 18:25:34 -820.334178 0.020883 BFGS: 37 18:25:34 -820.334363 0.020662 BFGS: 38 18:25:35 -820.334411 0.020018 BFGS: 39 18:25:35 -820.334444 0.019347 BFGS: 40 18:25:36 -820.334481 0.018635 BFGS: 41 18:25:36 -820.334520 0.018167 BFGS: 42 18:25:36 -820.334552 0.018210 BFGS: 43 18:25:36 -820.334583 0.018623 BFGS: 44 18:25:37 -820.334627 0.019307 BFGS: 45 18:25:37 -820.334702 0.020179 BFGS: 46 18:25:38 -820.334836 0.020964 BFGS: 47 18:25:38 -820.335082 0.021132 BFGS: 48 18:25:38 -820.335542 0.022631 BFGS: 49 18:25:39 -820.336134 0.026747 BFGS: 50 18:25:39 -820.336768 0.027845 BFGS: 51 18:25:39 -820.337434 0.029958 BFGS: 52 18:25:40 -820.338116 0.032118 BFGS: 53 18:25:40 -820.338807 0.033923 BFGS: 54 18:25:40 -820.339503 0.035425 BFGS: 55 18:25:41 -820.340202 0.036665 BFGS: 56 18:25:41 -820.340905 0.037674 BFGS: 57 18:25:42 -820.341612 0.038481 BFGS: 58 18:25:42 -820.342322 0.039109 BFGS: 59 18:25:42 -820.343035 0.039578 BFGS: 60 18:25:43 -820.343750 0.039904 BFGS: 61 18:25:43 -820.344467 0.040103 BFGS: 62 18:25:43 -820.345185 0.040185 BFGS: 63 18:25:44 -820.345903 0.040162 BFGS: 64 18:25:44 -820.346620 0.040042 BFGS: 65 18:25:44 -820.347335 0.039832 BFGS: 66 18:25:45 -820.348047 0.039540 BFGS: 67 18:25:45 -820.348756 0.039172 BFGS: 68 18:25:45 -820.349459 0.038734 BFGS: 69 18:25:46 -820.350157 0.038229 BFGS: 70 18:25:46 -820.350847 0.037662 BFGS: 71 18:25:46 -820.351530 0.037039 BFGS: 72 18:25:46 -820.352203 0.036361 BFGS: 73 18:25:47 -820.352867 0.035633 BFGS: 74 18:25:47 -820.353520 0.034858 BFGS: 75 18:25:47 -820.354160 0.034038 BFGS: 76 18:25:47 -820.354788 0.033177 BFGS: 77 18:25:48 -820.355402 0.032276 BFGS: 78 18:25:48 -820.356002 0.031339 BFGS: 79 18:25:48 -820.356586 0.030366 BFGS: 80 18:25:48 -820.357154 0.029361 BFGS: 81 18:25:48 -820.357705 0.028324 BFGS: 82 18:25:49 -820.358238 0.027258 BFGS: 83 18:25:49 -820.358753 0.026163 BFGS: 84 18:25:49 -820.359249 0.025043 BFGS: 85 18:25:49 -820.359726 0.023896 BFGS: 86 18:25:50 -820.360182 0.022726 BFGS: 87 18:25:50 -820.360618 0.021532 BFGS: 88 18:25:50 -820.361032 0.020317 BFGS: 89 18:25:50 -820.361425 0.019080 BFGS: 90 18:25:51 -820.361796 0.019929 BFGS: 91 18:25:51 -820.362145 0.020946 BFGS: 92 18:25:51 -820.362470 0.021965 BFGS: 93 18:25:51 -820.362773 0.022985 BFGS: 94 18:25:52 -820.363051 0.024008 BFGS: 95 18:25:52 -820.363307 0.025031 BFGS: 96 18:25:52 -820.363538 0.026055 BFGS: 97 18:25:52 -820.363746 0.027078 BFGS: 98 18:25:52 -820.363929 0.028101 BFGS: 99 18:25:53 -820.364089 0.029121 BFGS: 100 18:25:53 -820.364226 0.030139 BFGS: 101 18:25:53 -820.364340 0.031151 BFGS: 102 18:25:53 -820.364433 0.032156 BFGS: 103 18:25:54 -820.364507 0.033149 BFGS: 104 18:25:54 -820.364569 0.034122 BFGS: 105 18:25:54 -820.364629 0.035056 BFGS: 106 18:25:54 -820.364710 0.035914 BFGS: 107 18:25:55 -820.364840 0.036641 BFGS: 108 18:25:55 -820.365053 0.037163 BFGS: 109 18:25:55 -820.365382 0.037388 BFGS: 110 18:25:55 -820.365862 0.037189 BFGS: 111 18:25:55 -820.366534 0.036392 BFGS: 112 18:25:56 -820.367436 0.034741 BFGS: 113 18:25:56 -820.368597 0.031864 BFGS: 114 18:25:56 -820.369920 0.027568 BFGS: 115 18:25:56 -820.371061 0.029052 BFGS: 116 18:25:57 -820.372105 0.029957 BFGS: 117 18:25:57 -820.373096 0.029064 BFGS: 118 18:25:57 -820.374050 0.025999 BFGS: 119 18:25:57 -820.374944 0.019842 BFGS: 120 18:25:58 -820.375422 0.013878 BFGS: 121 18:25:58 -820.375709 0.008816 BFGS: 122 18:25:58 -820.375885 0.004799 BFGS: 123 18:25:58 -820.375983 0.001838 BFGS: 124 18:25:58 -820.376022 0.001181 BFGS: 125 18:25:59 -820.376028 0.000756 BFGS: 126 18:25:59 -820.376030 0.000235 BFGS: 127 18:25:59 -820.376030 0.000085 BFGS: 128 18:25:59 -820.376030 0.000035 BFGS: 129 18:26:00 -820.376030 0.000018 BFGS: 130 18:26:00 -820.376030 0.000014 BFGS: 131 18:26:00 -820.376030 0.000007 BFGS: 132 18:26:00 -820.376030 0.000002 BFGS: 133 18:26:01 -820.376030 0.000000 BFGS: 134 18:26:01 -820.376030 0.000000 BFGS: 135 18:26:01 -820.376030 0.000000 BFGS: 136 18:26:01 -820.376030 0.000000 BFGS: 137 18:26:02 -820.376030 0.000000 Minimization converged after 137 steps. Maximum force component: 2.666972881686797e-09 eV/Angstrom Maximum stress component: 6.299275643647476e-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 5.95092210e-01 8.77175850e-02] [0.00000000e+00 4.04907790e-01 8.77175850e-02] [2.69907797e-35 5.95092210e-01 9.12282415e-01] [2.84678099e-35 4.04907790e-01 9.12282415e-01] [5.00000000e-01 9.50922095e-02 5.87717585e-01] [5.00000000e-01 9.04907790e-01 5.87717585e-01] [5.00000000e-01 9.50922095e-02 4.12282415e-01] [5.00000000e-01 9.04907790e-01 4.12282415e-01] [7.86939318e-01 9.23853003e-01 1.94349764e-16] [2.13060682e-01 7.61469966e-02 1.94349764e-16] [2.13060682e-01 9.23853003e-01 1.94349764e-16] [7.86939318e-01 7.61469966e-02 1.94349764e-16] [2.86939318e-01 4.23853003e-01 5.00000000e-01] [7.13060682e-01 5.76146997e-01 5.00000000e-01] [7.13060682e-01 4.23853003e-01 5.00000000e-01] [2.86939318e-01 5.76146997e-01 5.00000000e-01] [9.51626548e-01 0.00000000e+00 4.05788453e-01] [4.83734524e-02 0.00000000e+00 4.05788453e-01] [4.83734524e-02 0.00000000e+00 5.94211547e-01] [9.51626548e-01 0.00000000e+00 5.94211547e-01] [4.51626548e-01 5.00000000e-01 9.05788453e-01] [5.48373452e-01 5.00000000e-01 9.05788453e-01] [5.48373452e-01 5.00000000e-01 9.42115471e-02] [4.51626548e-01 5.00000000e-01 9.42115471e-02] [3.40067251e-01 4.18820490e-01 7.53504630e-01] [6.59932749e-01 5.81179510e-01 7.53504630e-01] [6.59932749e-01 4.18820490e-01 2.46495370e-01] [3.40067251e-01 5.81179510e-01 2.46495370e-01] [8.40067251e-01 9.18820490e-01 2.53504630e-01] [1.59932749e-01 8.11795101e-02 2.53504630e-01] [1.59932749e-01 9.18820490e-01 7.46495370e-01] [8.40067251e-01 8.11795101e-02 7.46495370e-01] [6.59932749e-01 5.81179510e-01 2.46495370e-01] [3.40067251e-01 4.18820490e-01 2.46495370e-01] [3.40067251e-01 5.81179510e-01 7.53504630e-01] [6.59932749e-01 4.18820490e-01 7.53504630e-01] [1.59932749e-01 8.11795101e-02 7.46495370e-01] [8.40067251e-01 9.18820490e-01 7.46495370e-01] [8.40067251e-01 8.11795101e-02 2.53504630e-01] [1.59932749e-01 9.18820490e-01 2.53504630e-01] [4.10907542e-01 3.68248042e-01 8.38292899e-01] [5.89092458e-01 6.31751958e-01 8.38292899e-01] [5.89092458e-01 3.68248042e-01 1.61707101e-01] [4.10907542e-01 6.31751958e-01 1.61707101e-01] [9.10907542e-01 8.68248042e-01 3.38292899e-01] [8.90924580e-02 1.31751958e-01 3.38292899e-01] [8.90924580e-02 8.68248042e-01 6.61707101e-01] [9.10907542e-01 1.31751958e-01 6.61707101e-01] [5.89092458e-01 6.31751958e-01 1.61707101e-01] [4.10907542e-01 3.68248042e-01 1.61707101e-01] [4.10907542e-01 6.31751958e-01 8.38292899e-01] [5.89092458e-01 3.68248042e-01 8.38292899e-01] [8.90924580e-02 1.31751958e-01 6.61707101e-01] [9.10907542e-01 8.68248042e-01 6.61707101e-01] [9.10907542e-01 1.31751958e-01 3.38292899e-01] [8.90924580e-02 8.68248042e-01 3.38292899e-01] [3.14968056e-01 3.42083863e-01 6.32006414e-01] [6.85031944e-01 6.57916137e-01 6.32006414e-01] [6.85031944e-01 3.42083863e-01 3.67993586e-01] [3.14968056e-01 6.57916137e-01 3.67993586e-01] [8.14968056e-01 8.42083863e-01 1.32006414e-01] [1.85031944e-01 1.57916137e-01 1.32006414e-01] [1.85031944e-01 8.42083863e-01 8.67993586e-01] [8.14968056e-01 1.57916137e-01 8.67993586e-01] [6.85031944e-01 6.57916137e-01 3.67993586e-01] [3.14968056e-01 3.42083863e-01 3.67993586e-01] [3.14968056e-01 6.57916137e-01 6.32006414e-01] [6.85031944e-01 3.42083863e-01 6.32006414e-01] [1.85031944e-01 1.57916137e-01 8.67993586e-01] [8.14968056e-01 8.42083863e-01 8.67993586e-01] [8.14968056e-01 1.57916137e-01 1.32006414e-01] [1.85031944e-01 8.42083863e-01 1.32006414e-01] [4.55096455e-01 2.48749498e-01 7.90138666e-01] [5.44903545e-01 7.51250502e-01 7.90138666e-01] [5.44903545e-01 2.48749498e-01 2.09861334e-01] [4.55096455e-01 7.51250502e-01 2.09861334e-01] [9.55096455e-01 7.48749498e-01 2.90138666e-01] [4.49035445e-02 2.51250502e-01 2.90138666e-01] [4.49035445e-02 7.48749498e-01 7.09861334e-01] [9.55096455e-01 2.51250502e-01 7.09861334e-01] [5.44903545e-01 7.51250502e-01 2.09861334e-01] [4.55096455e-01 2.48749498e-01 2.09861334e-01] [4.55096455e-01 7.51250502e-01 7.90138666e-01] [5.44903545e-01 2.48749498e-01 7.90138666e-01] [4.49035445e-02 2.51250502e-01 7.09861334e-01] [9.55096455e-01 7.48749498e-01 7.09861334e-01] [9.55096455e-01 2.51250502e-01 2.90138666e-01] [4.49035445e-02 7.48749498e-01 2.90138666e-01] [3.61586675e-01 2.10556624e-01 5.81922088e-01] [6.38413325e-01 7.89443376e-01 5.81922088e-01] [6.38413325e-01 2.10556624e-01 4.18077912e-01] [3.61586675e-01 7.89443376e-01 4.18077912e-01] [8.61586675e-01 7.10556624e-01 8.19220882e-02] [1.38413325e-01 2.89443376e-01 8.19220882e-02] [1.38413325e-01 7.10556624e-01 9.18077912e-01] [8.61586675e-01 2.89443376e-01 9.18077912e-01] [6.38413325e-01 7.89443376e-01 4.18077912e-01] [3.61586675e-01 2.10556624e-01 4.18077912e-01] [3.61586675e-01 7.89443376e-01 5.81922088e-01] [6.38413325e-01 2.10556624e-01 5.81922088e-01] [1.38413325e-01 2.89443376e-01 9.18077912e-01] [8.61586675e-01 7.10556624e-01 9.18077912e-01] [8.61586675e-01 2.89443376e-01 8.19220882e-02] [1.38413325e-01 7.10556624e-01 8.19220882e-02] [4.27562651e-01 1.62837405e-01 6.61481865e-01] [5.72437349e-01 8.37162595e-01 6.61481865e-01] [5.72437349e-01 1.62837405e-01 3.38518135e-01] [4.27562651e-01 8.37162595e-01 3.38518135e-01] [9.27562651e-01 6.62837405e-01 1.61481865e-01] [7.24373486e-02 3.37162595e-01 1.61481865e-01] [7.24373486e-02 6.62837405e-01 8.38518135e-01] [9.27562651e-01 3.37162595e-01 8.38518135e-01] [5.72437349e-01 8.37162595e-01 3.38518135e-01] [4.27562651e-01 1.62837405e-01 3.38518135e-01] [4.27562651e-01 8.37162595e-01 6.61481865e-01] [5.72437349e-01 1.62837405e-01 6.61481865e-01] [7.24373486e-02 3.37162595e-01 8.38518135e-01] [9.27562651e-01 6.62837405e-01 8.38518135e-01] [9.27562651e-01 3.37162595e-01 1.61481865e-01] [7.24373486e-02 6.62837405e-01 1.61481865e-01]] cellpar = Cell([[16.408929019103855, 0.0, 0.0], [0.0, 9.01248769817289, -8.010718969288303e-34], [0.0, 2.213649523509049e-31, 9.079662848450221]]) forces = [[ 0.00000000e+00 -5.67739827e-10 1.95262698e-09] [ 0.00000000e+00 5.67739827e-10 1.95262698e-09] [ 5.37241612e-32 -5.67739827e-10 -1.95262698e-09] [ 0.00000000e+00 5.67739827e-10 -1.95262698e-09] [ 0.00000000e+00 -5.67739827e-10 1.95262698e-09] [ 0.00000000e+00 5.67739827e-10 1.95262698e-09] [ 0.00000000e+00 -5.67739827e-10 -1.95262698e-09] [ 0.00000000e+00 5.67739827e-10 -1.95262698e-09] [ 2.06176666e-09 -2.32655106e-09 2.06794698e-43] [-2.06176666e-09 2.32655106e-09 -8.95323882e-31] [-2.06176666e-09 -2.32655106e-09 2.06794698e-43] [ 2.06176666e-09 2.32655106e-09 -2.06794698e-43] [ 2.06176666e-09 -2.32655106e-09 2.06794698e-43] [-2.06176666e-09 2.32655106e-09 -8.95323882e-31] [-2.06176666e-09 -2.32655106e-09 2.06794698e-43] [ 2.06176666e-09 2.32655106e-09 -2.06794698e-43] [ 1.68067905e-09 -2.57270986e-41 -1.05524103e-09] [-1.68067905e-09 -2.57270986e-41 -1.05524103e-09] [-1.68067905e-09 2.57270986e-41 1.05524103e-09] [ 1.68067905e-09 2.22174975e-31 1.05524103e-09] [ 1.68067905e-09 -2.57270986e-41 -1.05524103e-09] [-1.68067905e-09 -2.57270986e-41 -1.05524103e-09] [-1.68067905e-09 2.57270986e-41 1.05524103e-09] [ 1.68067905e-09 2.57270986e-41 1.05524103e-09] [ 2.42075204e-09 3.47955303e-10 2.93285084e-10] [-2.42075204e-09 -3.47955303e-10 2.93285084e-10] [-2.42075204e-09 3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 -3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 3.47955303e-10 2.93285084e-10] [-2.42075204e-09 -3.47955303e-10 2.93285084e-10] [-2.42075204e-09 3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 -3.47955303e-10 -2.93285084e-10] [-2.42075204e-09 -3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 -3.47955303e-10 2.93285084e-10] [-2.42075204e-09 3.47955303e-10 2.93285084e-10] [-2.42075204e-09 -3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 3.47955303e-10 -2.93285084e-10] [ 2.42075204e-09 -3.47955303e-10 2.93285084e-10] [-2.42075204e-09 3.47955303e-10 2.93285084e-10] [-4.11970583e-10 -9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 -9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 -9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 -9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 9.04330832e-10 -1.64985339e-09] [ 4.11970583e-10 9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 -9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 -9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 -9.04330832e-10 -1.64985339e-09] [-4.11970583e-10 9.04330832e-10 1.64985339e-09] [ 4.11970583e-10 -9.04330832e-10 1.64985339e-09] [-1.82671256e-09 -2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 -2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 -2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 -2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 2.66697288e-09 -1.54625658e-09] [ 1.82671256e-09 2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 -2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 -2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 -2.66697288e-09 -1.54625658e-09] [-1.82671256e-09 2.66697288e-09 1.54625658e-09] [ 1.82671256e-09 -2.66697288e-09 1.54625658e-09] [ 2.51549004e-10 2.36343650e-09 2.21965668e-10] [-2.51549004e-10 -2.36343650e-09 2.21965668e-10] [-2.51549004e-10 2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 -2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 2.36343650e-09 2.21965668e-10] [-2.51549004e-10 -2.36343650e-09 2.21965668e-10] [-2.51549004e-10 2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 -2.36343650e-09 -2.21965668e-10] [-2.51549004e-10 -2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 -2.36343650e-09 2.21965668e-10] [-2.51549004e-10 2.36343650e-09 2.21965668e-10] [-2.51549004e-10 -2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 2.36343650e-09 -2.21965668e-10] [ 2.51549004e-10 -2.36343650e-09 2.21965668e-10] [-2.51549004e-10 2.36343650e-09 2.21965668e-10] [-1.01264697e-09 2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 -2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 -2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 -2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 -2.76295098e-10 -9.48986945e-10] [ 1.01264697e-09 -2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 -2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 -2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 2.76295098e-10 -9.48986945e-10] [-1.01264697e-09 -2.76295098e-10 9.48986945e-10] [ 1.01264697e-09 2.76295098e-10 9.48986945e-10] [-4.57286153e-11 2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 -2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 -2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 -2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 -2.41396926e-09 -3.08114201e-10] [ 4.57286153e-11 -2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 -2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 -2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 2.41396926e-09 -3.08114201e-10] [-4.57286153e-11 -2.41396926e-09 3.08114201e-10] [ 4.57286153e-11 2.41396926e-09 3.08114201e-10]] stress = [ 2.69300516e-11 2.58673054e-12 -6.29927564e-11 1.20502495e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.836466916124494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0