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_JeongLee_2020_PdC__MO_068985622065_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 21:05:42 -816.794885 2.866013 BFGS: 1 21:05:42 -819.337362 1.630405 BFGS: 2 21:05:42 -819.859364 0.967059 BFGS: 3 21:05:42 -820.109242 0.476540 BFGS: 4 21:05:43 -820.181922 0.251534 BFGS: 5 21:05:43 -820.240564 0.177460 BFGS: 6 21:05:43 -820.269341 0.153766 BFGS: 7 21:05:43 -820.277958 0.077674 BFGS: 8 21:05:43 -820.282061 0.082410 BFGS: 9 21:05:44 -820.283627 0.083516 BFGS: 10 21:05:44 -820.285318 0.082793 BFGS: 11 21:05:44 -820.286715 0.083500 BFGS: 12 21:05:44 -820.288116 0.080584 BFGS: 13 21:05:45 -820.289356 0.081076 BFGS: 14 21:05:45 -820.290339 0.078524 BFGS: 15 21:05:45 -820.291060 0.077005 BFGS: 16 21:05:45 -820.291763 0.075382 BFGS: 17 21:05:46 -820.292895 0.073035 BFGS: 18 21:05:46 -820.294231 0.070763 BFGS: 19 21:05:46 -820.295577 0.069366 BFGS: 20 21:05:46 -820.296970 0.068875 BFGS: 21 21:05:46 -820.299009 0.068978 BFGS: 22 21:05:47 -820.302044 0.086957 BFGS: 23 21:05:47 -820.305269 0.095645 BFGS: 24 21:05:47 -820.308659 0.098151 BFGS: 25 21:05:47 -820.312096 0.096476 BFGS: 26 21:05:48 -820.315473 0.091819 BFGS: 27 21:05:48 -820.318711 0.084967 BFGS: 28 21:05:48 -820.321750 0.076430 BFGS: 29 21:05:48 -820.324545 0.066544 BFGS: 30 21:05:49 -820.327058 0.055527 BFGS: 31 21:05:49 -820.329251 0.043511 BFGS: 32 21:05:49 -820.331090 0.035169 BFGS: 33 21:05:49 -820.332532 0.026733 BFGS: 34 21:05:50 -820.333524 0.018523 BFGS: 35 21:05:50 -820.333937 0.020261 BFGS: 36 21:05:50 -820.334178 0.020883 BFGS: 37 21:05:50 -820.334363 0.020661 BFGS: 38 21:05:51 -820.334411 0.020018 BFGS: 39 21:05:51 -820.334444 0.019347 BFGS: 40 21:05:51 -820.334481 0.018636 BFGS: 41 21:05:51 -820.334520 0.018167 BFGS: 42 21:05:52 -820.334552 0.018210 BFGS: 43 21:05:52 -820.334583 0.018623 BFGS: 44 21:05:52 -820.334627 0.019307 BFGS: 45 21:05:52 -820.334702 0.020179 BFGS: 46 21:05:53 -820.334836 0.020963 BFGS: 47 21:05:53 -820.335082 0.021131 BFGS: 48 21:05:53 -820.335542 0.022633 BFGS: 49 21:05:53 -820.336134 0.026749 BFGS: 50 21:05:54 -820.336768 0.027848 BFGS: 51 21:05:54 -820.337434 0.029959 BFGS: 52 21:05:54 -820.338116 0.032119 BFGS: 53 21:05:54 -820.338807 0.033924 BFGS: 54 21:05:54 -820.339503 0.035427 BFGS: 55 21:05:55 -820.340202 0.036666 BFGS: 56 21:05:55 -820.340906 0.037675 BFGS: 57 21:05:55 -820.341612 0.038482 BFGS: 58 21:05:55 -820.342322 0.039110 BFGS: 59 21:05:56 -820.343035 0.039579 BFGS: 60 21:05:56 -820.343750 0.039906 BFGS: 61 21:05:56 -820.344467 0.040104 BFGS: 62 21:05:56 -820.345185 0.040186 BFGS: 63 21:05:57 -820.345903 0.040163 BFGS: 64 21:05:57 -820.346620 0.040043 BFGS: 65 21:05:57 -820.347335 0.039833 BFGS: 66 21:05:57 -820.348047 0.039541 BFGS: 67 21:05:57 -820.348756 0.039173 BFGS: 68 21:05:58 -820.349459 0.038735 BFGS: 69 21:05:58 -820.350157 0.038230 BFGS: 70 21:05:58 -820.350847 0.037664 BFGS: 71 21:05:58 -820.351530 0.037040 BFGS: 72 21:05:59 -820.352204 0.036362 BFGS: 73 21:05:59 -820.352867 0.035634 BFGS: 74 21:05:59 -820.353520 0.034859 BFGS: 75 21:05:59 -820.354160 0.034039 BFGS: 76 21:06:00 -820.354788 0.033178 BFGS: 77 21:06:00 -820.355402 0.032277 BFGS: 78 21:06:00 -820.356002 0.031340 BFGS: 79 21:06:00 -820.356586 0.030367 BFGS: 80 21:06:01 -820.357154 0.029361 BFGS: 81 21:06:01 -820.357705 0.028325 BFGS: 82 21:06:01 -820.358238 0.027258 BFGS: 83 21:06:01 -820.358753 0.026164 BFGS: 84 21:06:01 -820.359249 0.025043 BFGS: 85 21:06:02 -820.359726 0.023897 BFGS: 86 21:06:02 -820.360182 0.022726 BFGS: 87 21:06:02 -820.360618 0.021533 BFGS: 88 21:06:02 -820.361032 0.020317 BFGS: 89 21:06:03 -820.361425 0.019080 BFGS: 90 21:06:03 -820.361796 0.019930 BFGS: 91 21:06:03 -820.362145 0.020946 BFGS: 92 21:06:03 -820.362470 0.021965 BFGS: 93 21:06:04 -820.362772 0.022986 BFGS: 94 21:06:04 -820.363051 0.024008 BFGS: 95 21:06:04 -820.363307 0.025031 BFGS: 96 21:06:04 -820.363538 0.026055 BFGS: 97 21:06:04 -820.363745 0.027079 BFGS: 98 21:06:05 -820.363929 0.028101 BFGS: 99 21:06:05 -820.364089 0.029122 BFGS: 100 21:06:05 -820.364225 0.030139 BFGS: 101 21:06:06 -820.364340 0.031152 BFGS: 102 21:06:06 -820.364433 0.032157 BFGS: 103 21:06:06 -820.364507 0.033150 BFGS: 104 21:06:06 -820.364569 0.034122 BFGS: 105 21:06:06 -820.364629 0.035056 BFGS: 106 21:06:07 -820.364709 0.035915 BFGS: 107 21:06:07 -820.364840 0.036642 BFGS: 108 21:06:07 -820.365053 0.037164 BFGS: 109 21:06:07 -820.365382 0.037388 BFGS: 110 21:06:08 -820.365862 0.037190 BFGS: 111 21:06:08 -820.366534 0.036391 BFGS: 112 21:06:08 -820.367437 0.034739 BFGS: 113 21:06:08 -820.368598 0.031860 BFGS: 114 21:06:09 -820.369921 0.027563 BFGS: 115 21:06:09 -820.371062 0.029055 BFGS: 116 21:06:09 -820.372105 0.029958 BFGS: 117 21:06:09 -820.373096 0.029062 BFGS: 118 21:06:09 -820.374050 0.025995 BFGS: 119 21:06:10 -820.374944 0.019839 BFGS: 120 21:06:10 -820.375422 0.013878 BFGS: 121 21:06:10 -820.375709 0.008819 BFGS: 122 21:06:10 -820.375885 0.004803 BFGS: 123 21:06:11 -820.375983 0.001842 BFGS: 124 21:06:11 -820.376022 0.001181 BFGS: 125 21:06:11 -820.376028 0.000757 BFGS: 126 21:06:11 -820.376030 0.000236 BFGS: 127 21:06:12 -820.376030 0.000085 BFGS: 128 21:06:12 -820.376030 0.000035 BFGS: 129 21:06:12 -820.376030 0.000018 BFGS: 130 21:06:12 -820.376030 0.000014 BFGS: 131 21:06:12 -820.376030 0.000007 BFGS: 132 21:06:13 -820.376030 0.000002 BFGS: 133 21:06:13 -820.376030 0.000000 BFGS: 134 21:06:13 -820.376030 0.000000 BFGS: 135 21:06:13 -820.376030 0.000000 BFGS: 136 21:06:14 -820.376030 0.000000 BFGS: 137 21:06:14 -820.376030 0.000000 Minimization converged after 137 steps. Maximum force component: 2.6652022698178683e-09 eV/Angstrom Maximum stress component: 6.325008729086947e-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 = [[4.79362923e-36 5.95092217e-01 8.77175832e-02] [7.33361538e-36 4.04907783e-01 8.77175832e-02] [0.00000000e+00 5.95092217e-01 9.12282417e-01] [0.00000000e+00 4.04907783e-01 9.12282417e-01] [5.00000000e-01 9.50922167e-02 5.87717583e-01] [5.00000000e-01 9.04907783e-01 5.87717583e-01] [5.00000000e-01 9.50922167e-02 4.12282417e-01] [5.00000000e-01 9.04907783e-01 4.12282417e-01] [7.86939314e-01 9.23853004e-01 1.94349764e-16] [2.13060686e-01 7.61469960e-02 1.94349764e-16] [2.13060686e-01 9.23853004e-01 1.94349764e-16] [7.86939314e-01 7.61469960e-02 1.94349764e-16] [2.86939314e-01 4.23853004e-01 5.00000000e-01] [7.13060686e-01 5.76146996e-01 5.00000000e-01] [7.13060686e-01 4.23853004e-01 5.00000000e-01] [2.86939314e-01 5.76146996e-01 5.00000000e-01] [9.51626547e-01 0.00000000e+00 4.05788453e-01] [4.83734530e-02 0.00000000e+00 4.05788453e-01] [4.83734530e-02 0.00000000e+00 5.94211547e-01] [9.51626547e-01 0.00000000e+00 5.94211547e-01] [4.51626547e-01 5.00000000e-01 9.05788453e-01] [5.48373453e-01 5.00000000e-01 9.05788453e-01] [5.48373453e-01 5.00000000e-01 9.42115471e-02] [4.51626547e-01 5.00000000e-01 9.42115471e-02] [3.40067247e-01 4.18820493e-01 7.53504635e-01] [6.59932753e-01 5.81179507e-01 7.53504635e-01] [6.59932753e-01 4.18820493e-01 2.46495365e-01] [3.40067247e-01 5.81179507e-01 2.46495365e-01] [8.40067247e-01 9.18820493e-01 2.53504635e-01] [1.59932753e-01 8.11795073e-02 2.53504635e-01] [1.59932753e-01 9.18820493e-01 7.46495365e-01] [8.40067247e-01 8.11795073e-02 7.46495365e-01] [6.59932753e-01 5.81179507e-01 2.46495365e-01] [3.40067247e-01 4.18820493e-01 2.46495365e-01] [3.40067247e-01 5.81179507e-01 7.53504635e-01] [6.59932753e-01 4.18820493e-01 7.53504635e-01] [1.59932753e-01 8.11795073e-02 7.46495365e-01] [8.40067247e-01 9.18820493e-01 7.46495365e-01] [8.40067247e-01 8.11795073e-02 2.53504635e-01] [1.59932753e-01 9.18820493e-01 2.53504635e-01] [4.10907545e-01 3.68248046e-01 8.38292907e-01] [5.89092455e-01 6.31751954e-01 8.38292907e-01] [5.89092455e-01 3.68248046e-01 1.61707093e-01] [4.10907545e-01 6.31751954e-01 1.61707093e-01] [9.10907545e-01 8.68248046e-01 3.38292907e-01] [8.90924549e-02 1.31751954e-01 3.38292907e-01] [8.90924549e-02 8.68248046e-01 6.61707093e-01] [9.10907545e-01 1.31751954e-01 6.61707093e-01] [5.89092455e-01 6.31751954e-01 1.61707093e-01] [4.10907545e-01 3.68248046e-01 1.61707093e-01] [4.10907545e-01 6.31751954e-01 8.38292907e-01] [5.89092455e-01 3.68248046e-01 8.38292907e-01] [8.90924549e-02 1.31751954e-01 6.61707093e-01] [9.10907545e-01 8.68248046e-01 6.61707093e-01] [9.10907545e-01 1.31751954e-01 3.38292907e-01] [8.90924549e-02 8.68248046e-01 3.38292907e-01] [3.14968054e-01 3.42083864e-01 6.32006419e-01] [6.85031946e-01 6.57916136e-01 6.32006419e-01] [6.85031946e-01 3.42083864e-01 3.67993581e-01] [3.14968054e-01 6.57916136e-01 3.67993581e-01] [8.14968054e-01 8.42083864e-01 1.32006419e-01] [1.85031946e-01 1.57916136e-01 1.32006419e-01] [1.85031946e-01 8.42083864e-01 8.67993581e-01] [8.14968054e-01 1.57916136e-01 8.67993581e-01] [6.85031946e-01 6.57916136e-01 3.67993581e-01] [3.14968054e-01 3.42083864e-01 3.67993581e-01] [3.14968054e-01 6.57916136e-01 6.32006419e-01] [6.85031946e-01 3.42083864e-01 6.32006419e-01] [1.85031946e-01 1.57916136e-01 8.67993581e-01] [8.14968054e-01 8.42083864e-01 8.67993581e-01] [8.14968054e-01 1.57916136e-01 1.32006419e-01] [1.85031946e-01 8.42083864e-01 1.32006419e-01] [4.55096459e-01 2.48749502e-01 7.90138671e-01] [5.44903541e-01 7.51250498e-01 7.90138671e-01] [5.44903541e-01 2.48749502e-01 2.09861329e-01] [4.55096459e-01 7.51250498e-01 2.09861329e-01] [9.55096459e-01 7.48749502e-01 2.90138671e-01] [4.49035413e-02 2.51250498e-01 2.90138671e-01] [4.49035413e-02 7.48749502e-01 7.09861329e-01] [9.55096459e-01 2.51250498e-01 7.09861329e-01] [5.44903541e-01 7.51250498e-01 2.09861329e-01] [4.55096459e-01 2.48749502e-01 2.09861329e-01] [4.55096459e-01 7.51250498e-01 7.90138671e-01] [5.44903541e-01 2.48749502e-01 7.90138671e-01] [4.49035413e-02 2.51250498e-01 7.09861329e-01] [9.55096459e-01 7.48749502e-01 7.09861329e-01] [9.55096459e-01 2.51250498e-01 2.90138671e-01] [4.49035413e-02 7.48749502e-01 2.90138671e-01] [3.61586676e-01 2.10556624e-01 5.81922088e-01] [6.38413324e-01 7.89443376e-01 5.81922088e-01] [6.38413324e-01 2.10556624e-01 4.18077912e-01] [3.61586676e-01 7.89443376e-01 4.18077912e-01] [8.61586676e-01 7.10556624e-01 8.19220881e-02] [1.38413324e-01 2.89443376e-01 8.19220881e-02] [1.38413324e-01 7.10556624e-01 9.18077912e-01] [8.61586676e-01 2.89443376e-01 9.18077912e-01] [6.38413324e-01 7.89443376e-01 4.18077912e-01] [3.61586676e-01 2.10556624e-01 4.18077912e-01] [3.61586676e-01 7.89443376e-01 5.81922088e-01] [6.38413324e-01 2.10556624e-01 5.81922088e-01] [1.38413324e-01 2.89443376e-01 9.18077912e-01] [8.61586676e-01 7.10556624e-01 9.18077912e-01] [8.61586676e-01 2.89443376e-01 8.19220881e-02] [1.38413324e-01 7.10556624e-01 8.19220881e-02] [4.27562653e-01 1.62837406e-01 6.61481865e-01] [5.72437347e-01 8.37162594e-01 6.61481865e-01] [5.72437347e-01 1.62837406e-01 3.38518135e-01] [4.27562653e-01 8.37162594e-01 3.38518135e-01] [9.27562653e-01 6.62837406e-01 1.61481865e-01] [7.24373469e-02 3.37162594e-01 1.61481865e-01] [7.24373469e-02 6.62837406e-01 8.38518135e-01] [9.27562653e-01 3.37162594e-01 8.38518135e-01] [5.72437347e-01 8.37162594e-01 3.38518135e-01] [4.27562653e-01 1.62837406e-01 3.38518135e-01] [4.27562653e-01 8.37162594e-01 6.61481865e-01] [5.72437347e-01 1.62837406e-01 6.61481865e-01] [7.24373469e-02 3.37162594e-01 8.38518135e-01] [9.27562653e-01 6.62837406e-01 8.38518135e-01] [9.27562653e-01 3.37162594e-01 1.61481865e-01] [7.24373469e-02 6.62837406e-01 1.61481865e-01]] cellpar = Cell([[16.40892912855539, 0.0, 0.0], [0.0, 9.012487631904868, -8.007664037586212e-34], [0.0, 2.2136512740715793e-31, 9.079662677791443]]) forces = [[ 0.00000000e+00 -5.84113979e-10 1.93531421e-09] [ 0.00000000e+00 5.84113979e-10 1.93531421e-09] [ 0.00000000e+00 -5.84113979e-10 -1.93531421e-09] [ 0.00000000e+00 5.84113979e-10 -1.93531421e-09] [ 0.00000000e+00 -5.84113979e-10 1.93531421e-09] [ 0.00000000e+00 5.84113979e-10 1.93531421e-09] [ 0.00000000e+00 -5.84113979e-10 -1.93531421e-09] [ 0.00000000e+00 5.84113979e-10 -1.93531421e-09] [ 2.05181323e-09 -2.33684266e-09 -4.47661932e-31] [-2.05181323e-09 2.33684266e-09 4.47661932e-31] [-2.05181323e-09 -2.33684266e-09 2.07630254e-43] [ 2.05181323e-09 2.33684266e-09 -6.71492899e-31] [ 2.05181323e-09 -2.33684266e-09 -8.95323865e-31] [-2.05181323e-09 2.33684266e-09 -2.07630254e-43] [-2.05181323e-09 -2.33684266e-09 2.07630254e-43] [ 2.05181323e-09 2.33684266e-09 -8.95323865e-31] [ 1.65848069e-09 -2.59007147e-41 -1.06236134e-09] [-1.65848069e-09 2.22174973e-31 -1.06236134e-09] [-1.65848069e-09 2.59007147e-41 1.06236134e-09] [ 1.65848069e-09 -2.63832781e-31 1.06236134e-09] [ 1.65848069e-09 -2.59007147e-41 -1.06236134e-09] [-1.65848069e-09 2.22174973e-31 -1.06236134e-09] [-1.65848069e-09 2.59007147e-41 1.06236134e-09] [ 1.65848069e-09 -2.22174973e-31 1.06236134e-09] [ 2.44038978e-09 3.56689817e-10 3.16629493e-10] [-2.44038978e-09 -3.56689817e-10 3.16629493e-10] [-2.44038978e-09 3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 -3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 3.56689817e-10 3.16629493e-10] [-2.44038978e-09 -3.56689817e-10 3.16629493e-10] [-2.44038978e-09 3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 -3.56689817e-10 -3.16629493e-10] [-2.44038978e-09 -3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 -3.56689817e-10 3.16629493e-10] [-2.44038978e-09 3.56689817e-10 3.16629493e-10] [-2.44038978e-09 -3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 3.56689817e-10 -3.16629493e-10] [ 2.44038978e-09 -3.56689817e-10 3.16629493e-10] [-2.44038978e-09 3.56689817e-10 3.16629493e-10] [-3.87353705e-10 -9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 -9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 -9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 -9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 9.12017933e-10 -1.64659192e-09] [ 3.87353705e-10 9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 -9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 -9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 -9.12017933e-10 -1.64659192e-09] [-3.87353705e-10 9.12017933e-10 1.64659192e-09] [ 3.87353705e-10 -9.12017933e-10 1.64659192e-09] [-1.83782026e-09 -2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 -2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 -2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 -2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 2.66520227e-09 -1.54080594e-09] [ 1.83782026e-09 2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 -2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 -2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 -2.66520227e-09 -1.54080594e-09] [-1.83782026e-09 2.66520227e-09 1.54080594e-09] [ 1.83782026e-09 -2.66520227e-09 1.54080594e-09] [ 2.58572080e-10 2.39113263e-09 2.42434073e-10] [-2.58572080e-10 -2.39113263e-09 2.42434073e-10] [-2.58572080e-10 2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 -2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 2.39113263e-09 2.42434073e-10] [-2.58572080e-10 -2.39113263e-09 2.42434073e-10] [-2.58572080e-10 2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 -2.39113263e-09 -2.42434073e-10] [-2.58572080e-10 -2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 -2.39113263e-09 2.42434073e-10] [-2.58572080e-10 2.39113263e-09 2.42434073e-10] [-2.58572080e-10 -2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 2.39113263e-09 -2.42434073e-10] [ 2.58572080e-10 -2.39113263e-09 2.42434073e-10] [-2.58572080e-10 2.39113263e-09 2.42434073e-10] [-1.01499098e-09 2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 -2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 -2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 -2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 -2.67811773e-10 -9.58888580e-10] [ 1.01499098e-09 -2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 -2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 -2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 2.67811773e-10 -9.58888580e-10] [-1.01499098e-09 -2.67811773e-10 9.58888580e-10] [ 1.01499098e-09 2.67811773e-10 9.58888580e-10] [-4.56430171e-11 2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 -2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 -2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 -2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 -2.41791942e-09 -3.19428053e-10] [ 4.56430171e-11 -2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 -2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 -2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 2.41791942e-09 -3.19428053e-10] [-4.56430171e-11 -2.41791942e-09 3.19428053e-10] [ 4.56430171e-11 2.41791942e-09 3.19428053e-10]] stress = [ 2.73187225e-11 2.77284512e-12 -6.32500873e-11 -1.63273384e-42 0.00000000e+00 0.00000000e+00] energy per atom = -6.836466915709396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0