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_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 16:56:21 -816.794885 2.8660 BFGS: 1 16:56:21 -819.337362 1.6304 BFGS: 2 16:56:21 -819.859363 0.9671 BFGS: 3 16:56:22 -820.109242 0.4765 BFGS: 4 16:56:22 -820.181922 0.2515 BFGS: 5 16:56:22 -820.240564 0.1775 BFGS: 6 16:56:22 -820.269341 0.1538 BFGS: 7 16:56:22 -820.277958 0.0777 BFGS: 8 16:56:23 -820.282061 0.0824 BFGS: 9 16:56:23 -820.283627 0.0835 BFGS: 10 16:56:23 -820.285318 0.0828 BFGS: 11 16:56:23 -820.286715 0.0835 BFGS: 12 16:56:23 -820.288116 0.0806 BFGS: 13 16:56:24 -820.289356 0.0811 BFGS: 14 16:56:24 -820.290339 0.0785 BFGS: 15 16:56:24 -820.291060 0.0770 BFGS: 16 16:56:24 -820.291763 0.0754 BFGS: 17 16:56:24 -820.292895 0.0730 BFGS: 18 16:56:25 -820.294231 0.0708 BFGS: 19 16:56:25 -820.295577 0.0694 BFGS: 20 16:56:25 -820.296970 0.0689 BFGS: 21 16:56:25 -820.299009 0.0690 BFGS: 22 16:56:26 -820.302044 0.0870 BFGS: 23 16:56:26 -820.305269 0.0956 BFGS: 24 16:56:26 -820.308659 0.0981 BFGS: 25 16:56:26 -820.312096 0.0965 BFGS: 26 16:56:26 -820.315473 0.0918 BFGS: 27 16:56:27 -820.318711 0.0850 BFGS: 28 16:56:27 -820.321750 0.0764 BFGS: 29 16:56:27 -820.324545 0.0665 BFGS: 30 16:56:27 -820.327058 0.0555 BFGS: 31 16:56:27 -820.329251 0.0435 BFGS: 32 16:56:28 -820.331090 0.0352 BFGS: 33 16:56:28 -820.332532 0.0267 BFGS: 34 16:56:28 -820.333525 0.0185 BFGS: 35 16:56:29 -820.333937 0.0203 BFGS: 36 16:56:29 -820.334178 0.0209 BFGS: 37 16:56:29 -820.334363 0.0207 BFGS: 38 16:56:29 -820.334411 0.0200 BFGS: 39 16:56:29 -820.334444 0.0193 BFGS: 40 16:56:30 -820.334481 0.0186 BFGS: 41 16:56:30 -820.334520 0.0182 BFGS: 42 16:56:30 -820.334552 0.0182 BFGS: 43 16:56:30 -820.334583 0.0186 BFGS: 44 16:56:31 -820.334627 0.0193 BFGS: 45 16:56:31 -820.334702 0.0202 BFGS: 46 16:56:31 -820.334836 0.0210 BFGS: 47 16:56:32 -820.335082 0.0211 BFGS: 48 16:56:32 -820.335542 0.0226 BFGS: 49 16:56:32 -820.336134 0.0267 BFGS: 50 16:56:32 -820.336768 0.0278 BFGS: 51 16:56:32 -820.337434 0.0300 BFGS: 52 16:56:33 -820.338116 0.0321 BFGS: 53 16:56:33 -820.338807 0.0339 BFGS: 54 16:56:33 -820.339503 0.0354 BFGS: 55 16:56:33 -820.340202 0.0367 BFGS: 56 16:56:34 -820.340905 0.0377 BFGS: 57 16:56:34 -820.341612 0.0385 BFGS: 58 16:56:34 -820.342322 0.0391 BFGS: 59 16:56:34 -820.343035 0.0396 BFGS: 60 16:56:35 -820.343750 0.0399 BFGS: 61 16:56:35 -820.344467 0.0401 BFGS: 62 16:56:35 -820.345185 0.0402 BFGS: 63 16:56:35 -820.345903 0.0402 BFGS: 64 16:56:35 -820.346620 0.0400 BFGS: 65 16:56:36 -820.347335 0.0398 BFGS: 66 16:56:36 -820.348047 0.0395 BFGS: 67 16:56:36 -820.348756 0.0392 BFGS: 68 16:56:36 -820.349459 0.0387 BFGS: 69 16:56:36 -820.350157 0.0382 BFGS: 70 16:56:36 -820.350847 0.0377 BFGS: 71 16:56:37 -820.351530 0.0370 BFGS: 72 16:56:37 -820.352203 0.0364 BFGS: 73 16:56:37 -820.352867 0.0356 BFGS: 74 16:56:37 -820.353520 0.0349 BFGS: 75 16:56:37 -820.354160 0.0340 BFGS: 76 16:56:37 -820.354788 0.0332 BFGS: 77 16:56:38 -820.355402 0.0323 BFGS: 78 16:56:38 -820.356002 0.0313 BFGS: 79 16:56:38 -820.356586 0.0304 BFGS: 80 16:56:38 -820.357154 0.0294 BFGS: 81 16:56:38 -820.357705 0.0283 BFGS: 82 16:56:39 -820.358238 0.0273 BFGS: 83 16:56:39 -820.358753 0.0262 BFGS: 84 16:56:39 -820.359249 0.0250 BFGS: 85 16:56:39 -820.359726 0.0239 BFGS: 86 16:56:39 -820.360182 0.0227 BFGS: 87 16:56:40 -820.360618 0.0215 BFGS: 88 16:56:40 -820.361032 0.0203 BFGS: 89 16:56:40 -820.361425 0.0191 BFGS: 90 16:56:40 -820.361796 0.0199 BFGS: 91 16:56:41 -820.362145 0.0209 BFGS: 92 16:56:41 -820.362470 0.0220 BFGS: 93 16:56:41 -820.362773 0.0230 BFGS: 94 16:56:41 -820.363051 0.0240 BFGS: 95 16:56:41 -820.363307 0.0250 BFGS: 96 16:56:42 -820.363538 0.0261 BFGS: 97 16:56:42 -820.363746 0.0271 BFGS: 98 16:56:42 -820.363929 0.0281 BFGS: 99 16:56:42 -820.364089 0.0291 BFGS: 100 16:56:42 -820.364226 0.0301 BFGS: 101 16:56:43 -820.364340 0.0312 BFGS: 102 16:56:43 -820.364433 0.0322 BFGS: 103 16:56:43 -820.364507 0.0331 BFGS: 104 16:56:43 -820.364569 0.0341 BFGS: 105 16:56:44 -820.364629 0.0351 BFGS: 106 16:56:44 -820.364710 0.0359 BFGS: 107 16:56:44 -820.364840 0.0366 BFGS: 108 16:56:44 -820.365053 0.0372 BFGS: 109 16:56:44 -820.365382 0.0374 BFGS: 110 16:56:45 -820.365862 0.0372 BFGS: 111 16:56:45 -820.366534 0.0364 BFGS: 112 16:56:45 -820.367436 0.0347 BFGS: 113 16:56:45 -820.368597 0.0319 BFGS: 114 16:56:45 -820.369920 0.0276 BFGS: 115 16:56:46 -820.371061 0.0291 BFGS: 116 16:56:46 -820.372105 0.0300 BFGS: 117 16:56:46 -820.373096 0.0291 BFGS: 118 16:56:46 -820.374050 0.0260 BFGS: 119 16:56:46 -820.374944 0.0198 BFGS: 120 16:56:47 -820.375422 0.0139 BFGS: 121 16:56:47 -820.375709 0.0088 BFGS: 122 16:56:47 -820.375885 0.0048 BFGS: 123 16:56:47 -820.375983 0.0018 BFGS: 124 16:56:48 -820.376022 0.0012 BFGS: 125 16:56:48 -820.376028 0.0008 BFGS: 126 16:56:48 -820.376030 0.0002 BFGS: 127 16:56:48 -820.376030 0.0001 BFGS: 128 16:56:48 -820.376030 0.0000 BFGS: 129 16:56:48 -820.376030 0.0000 BFGS: 130 16:56:48 -820.376030 0.0000 BFGS: 131 16:56:49 -820.376030 0.0000 BFGS: 132 16:56:49 -820.376030 0.0000 BFGS: 133 16:56:49 -820.376030 0.0000 BFGS: 134 16:56:49 -820.376030 0.0000 BFGS: 135 16:56:49 -820.376030 0.0000 BFGS: 136 16:56:50 -820.376030 0.0000 BFGS: 137 16:56:50 -820.376030 0.0000 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