element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C2D3_oP60_33_2a_8a_2a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0092', '0.99696279', '0.58779922', '0.68691123', '0.43746514', '0.51896554', '0.71395007', '0.56366939', '0.87826171', '0.73877602', '0.40895898', '0.36257694', '0.59725778', '0.49539958', '0.47831656', '0.66121931', '0.3474838', '0.61611508', '0.80687377', '0.60623289', '0.57206579', '0.86499379', '0.46766254', '0.69825546', '0.78750107', '0.61879088', '0.9793786', '0.68248778', '0.47340845', '0.96970412', '0.62769556', '0.62737604', '0.83961232', '0.52998349', '0.79500019', '0.42786654', '0.77682682', '0.52145274', '0.66056026', '0.48901769', '0.89370861', '0.30602198', '0.45102464', '0.74310966', '0.57130468', '0.64759124', '0.75195863', '0.40299444'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.68691123 0.43746514 0.51896554] [0.71395007 0.56366939 0.87826171] [0.73877602 0.40895898 0.36257694] [0.59725778 0.49539958 0.47831656] [0.66121931 0.3474838 0.61611508] [0.80687377 0.60623289 0.57206579] [0.86499379 0.46766254 0.69825546] [0.78750107 0.61879088 0.9793786 ] [0.68248778 0.47340845 0.96970412] [0.62769556 0.62737604 0.83961232] [0.52998349 0.79500019 0.42786654] [0.77682682 0.52145274 0.66056026] [0.48901769 0.89370861 0.30602198] [0.45102464 0.74310966 0.57130468] [0.64759124 0.75195863 0.40299444]] spacegroup = 33 cell = [[10.0092, 0, 0], [0, 9.9788, 0], [0, 0, 5.8834]] ========================================= Step Time Energy fmax BFGS: 0 22:13:04 -226.403818 11.392962 BFGS: 1 22:13:04 -228.930268 3.499870 BFGS: 2 22:13:05 -230.286667 3.748863 BFGS: 3 22:13:05 -231.484551 3.816520 BFGS: 4 22:13:05 -232.487644 3.579503 BFGS: 5 22:13:05 -233.555878 5.340740 BFGS: 6 22:13:05 -234.514288 4.875455 BFGS: 7 22:13:05 -234.600149 4.574526 BFGS: 8 22:13:05 -235.063807 3.922492 BFGS: 9 22:13:05 -235.231629 4.827749 BFGS: 10 22:13:05 -235.583577 2.735172 BFGS: 11 22:13:05 -235.693908 1.288993 BFGS: 12 22:13:06 -235.906831 2.142888 BFGS: 13 22:13:06 -233.622641 14.174038 BFGS: 14 22:13:07 -234.416020 5.716886 BFGS: 15 22:13:08 -235.355876 2.113523 BFGS: 16 22:13:09 -235.582806 3.034794 BFGS: 17 22:13:09 -235.767702 1.134354 BFGS: 18 22:13:10 -235.970495 1.489232 BFGS: 19 22:13:10 -235.445516 18.485245 BFGS: 20 22:13:11 -236.057839 1.749211 BFGS: 21 22:13:12 -236.098116 1.652850 BFGS: 22 22:13:12 -235.964095 18.326226 BFGS: 23 22:13:12 -236.200904 1.609889 BFGS: 24 22:13:13 -236.256646 1.601183 BFGS: 25 22:13:14 -236.333920 9.644607 BFGS: 26 22:13:14 -236.383907 0.908278 BFGS: 27 22:13:15 -236.431202 0.927499 BFGS: 28 22:13:17 -236.531967 7.500397 BFGS: 29 22:13:17 -236.630126 6.403903 BFGS: 30 22:13:18 -236.830928 8.483674 BFGS: 31 22:13:19 -236.983650 12.690237 BFGS: 32 22:13:20 -237.252847 2.480738 BFGS: 33 22:13:21 -237.327624 4.673826 BFGS: 34 22:13:22 -237.487355 3.549318 BFGS: 35 22:13:22 -237.719158 3.738430 BFGS: 36 22:13:23 -237.866755 4.122455 BFGS: 37 22:13:23 -238.095404 2.838608 BFGS: 38 22:13:24 -238.286542 2.751824 BFGS: 39 22:13:24 -238.449919 2.603026 BFGS: 40 22:13:25 -238.629718 3.257680 BFGS: 41 22:13:26 -238.163810 19.996853 BFGS: 42 22:13:26 -238.767711 3.499934 BFGS: 43 22:13:27 -238.827234 3.389131 BFGS: 44 22:13:28 -239.034581 4.271314 BFGS: 45 22:13:29 -239.107068 5.398667 BFGS: 46 22:13:29 -239.230662 3.251047 BFGS: 47 22:13:30 -239.363080 3.228940 BFGS: 48 22:13:31 -239.538512 2.564693 BFGS: 49 22:13:32 -239.663110 2.223663 BFGS: 50 22:13:32 -239.775111 2.097849 BFGS: 51 22:13:34 -239.927643 2.184222 BFGS: 52 22:13:34 -240.072627 1.995387 BFGS: 53 22:13:35 -240.210953 2.371829 BFGS: 54 22:13:36 -240.291984 2.230246 BFGS: 55 22:13:37 -240.373733 2.426038 BFGS: 56 22:13:38 -240.456338 1.998640 BFGS: 57 22:13:38 -240.542982 1.742958 BFGS: 58 22:13:39 -240.620856 2.190374 BFGS: 59 22:13:39 -240.690841 2.858462 BFGS: 60 22:13:40 -240.754133 3.118146 BFGS: 61 22:13:41 -240.810760 3.025904 BFGS: 62 22:13:42 -240.860573 2.325215 BFGS: 63 22:13:43 -240.877376 2.055557 BFGS: 64 22:13:43 -240.899145 1.673420 BFGS: 65 22:13:44 -240.935414 1.783232 BFGS: 66 22:13:46 -240.968025 1.705441 BFGS: 67 22:13:47 -240.996933 1.453133 BFGS: 68 22:13:47 -241.010986 1.495064 BFGS: 69 22:13:49 -241.045172 1.226591 BFGS: 70 22:13:49 -241.072833 1.144512 BFGS: 71 22:13:50 -241.096752 1.243862 BFGS: 72 22:13:51 -241.112400 1.375506 BFGS: 73 22:13:52 -241.121676 1.365121 BFGS: 74 22:13:53 -241.143123 1.273067 BFGS: 75 22:13:53 -241.153987 1.232092 BFGS: 76 22:13:54 -241.167294 1.199165 BFGS: 77 22:13:55 -241.169839 1.255002 BFGS: 78 22:13:56 -241.182697 1.347030 BFGS: 79 22:13:57 -241.194496 1.458044 BFGS: 80 22:13:57 -241.210725 1.476591 BFGS: 81 22:13:58 -241.220629 1.297611 BFGS: 82 22:13:59 -241.234950 1.158426 BFGS: 83 22:13:59 -241.247997 1.019954 BFGS: 84 22:14:00 -241.253450 1.023726 BFGS: 85 22:14:01 -241.260206 0.986080 BFGS: 86 22:14:02 -241.272285 0.885340 BFGS: 87 22:14:03 -241.277956 0.966686 BFGS: 88 22:14:03 -241.289156 1.100903 BFGS: 89 22:14:04 -241.301816 1.242977 BFGS: 90 22:14:05 -241.311149 1.238624 BFGS: 91 22:14:05 -241.320743 1.091649 BFGS: 92 22:14:06 -241.332896 1.013358 BFGS: 93 22:14:07 -241.345655 1.037767 BFGS: 94 22:14:08 -241.360396 1.017079 BFGS: 95 22:14:08 -241.371928 0.958368 BFGS: 96 22:14:09 -241.381777 0.875068 BFGS: 97 22:14:10 -241.393652 0.724725 BFGS: 98 22:14:11 -241.398693 0.649095 BFGS: 99 22:14:12 -241.401974 0.554378 BFGS: 100 22:14:12 -241.404273 0.532320 BFGS: 101 22:14:13 -241.406713 0.558751 BFGS: 102 22:14:14 -241.408377 0.592000 BFGS: 103 22:14:15 -241.410760 0.645461 BFGS: 104 22:14:15 -241.413286 0.697460 BFGS: 105 22:14:16 -241.417009 0.715087 BFGS: 106 22:14:17 -241.420845 0.674471 BFGS: 107 22:14:18 -241.425807 0.567822 BFGS: 108 22:14:19 -241.429895 0.553362 BFGS: 109 22:14:20 -241.431189 0.714102 BFGS: 110 22:14:21 -241.433545 0.810214 BFGS: 111 22:14:21 -241.441554 0.873431 BFGS: 112 22:14:22 -241.436569 0.915421 BFGS: 113 22:14:22 -241.440783 0.743872 BFGS: 114 22:14:23 -241.450536 0.589600 BFGS: 115 22:14:24 -241.451129 0.601098 BFGS: 116 22:14:25 -241.454029 0.578068 BFGS: 117 22:14:26 -241.453393 0.566696 BFGS: 118 22:14:27 -241.454383 0.522725 BFGS: 119 22:14:28 -241.454976 0.517493 BFGS: 120 22:14:29 -241.456281 0.533593 BFGS: 121 22:14:29 -241.452243 0.594969 BFGS: 122 22:14:30 -241.458391 0.582811 BFGS: 123 22:14:31 -241.459111 0.610871 BFGS: 124 22:14:32 -241.460265 0.635906 BFGS: 125 22:14:33 -241.455891 0.664616 BFGS: 126 22:14:33 -241.461753 0.596135 BFGS: 127 22:14:34 -241.462686 0.587553 BFGS: 128 22:14:35 -241.459402 0.602495 BFGS: 129 22:14:36 -241.460657 0.603495 BFGS: 130 22:14:37 -241.462904 0.619915 BFGS: 131 22:14:38 -241.464135 0.631110 BFGS: 132 22:14:38 -241.465685 0.640782 BFGS: 133 22:14:39 -241.466989 0.632158 BFGS: 134 22:14:40 -241.461968 0.607072 BFGS: 135 22:14:41 -241.469260 0.554079 BFGS: 136 22:14:41 -241.470557 0.556761 BFGS: 137 22:14:42 -241.471755 0.550890 BFGS: 138 22:14:43 -241.472648 0.551574 BFGS: 139 22:14:44 -241.473368 0.558609 BFGS: 140 22:14:45 -241.476579 0.567151 BFGS: 141 22:14:45 -241.477281 0.575156 BFGS: 142 22:14:46 -241.477944 0.574674 BFGS: 143 22:14:47 -241.478922 0.569253 BFGS: 144 22:14:48 -241.473794 0.557353 BFGS: 145 22:14:48 -241.480126 0.525792 BFGS: 146 22:14:49 -241.489574 0.540001 BFGS: 147 22:14:50 -241.489196 0.551266 BFGS: 148 22:14:50 -241.489701 0.566332 BFGS: 149 22:14:51 -241.484563 0.584929 BFGS: 150 22:14:52 -241.485574 0.599478 BFGS: 151 22:14:53 -241.482864 0.662355 BFGS: 152 22:14:54 -241.485184 0.678982 BFGS: 153 22:14:55 -241.488147 0.693504 BFGS: 154 22:14:56 -241.491012 0.695355 BFGS: 155 22:14:57 -241.499737 0.682445 BFGS: 156 22:14:58 -241.502729 0.668253 BFGS: 157 22:14:59 -241.506285 0.647211 BFGS: 158 22:15:00 -241.510604 0.623018 BFGS: 159 22:15:00 -241.518904 0.599711 BFGS: 160 22:15:01 -241.523022 0.593398 BFGS: 161 22:15:01 -241.526557 0.601869 BFGS: 162 22:15:02 -241.523950 0.627762 BFGS: 163 22:15:02 -241.531999 0.625822 BFGS: 164 22:15:03 -241.528473 0.651536 BFGS: 165 22:15:04 -241.530417 0.644565 BFGS: 166 22:15:04 -241.532483 0.649423 BFGS: 167 22:15:05 -241.543185 0.635364 BFGS: 168 22:15:06 -241.554455 0.589266 BFGS: 169 22:15:07 -241.552276 0.561393 BFGS: 170 22:15:07 -241.551592 0.561504 BFGS: 171 22:15:08 -241.552308 0.550752 BFGS: 172 22:15:09 -241.558417 0.545909 BFGS: 173 22:15:10 -241.558697 0.565581 BFGS: 174 22:15:10 -241.554956 0.569681 BFGS: 175 22:15:11 -241.559055 0.564929 BFGS: 176 22:15:12 -241.553535 0.567326 BFGS: 177 22:15:12 -241.553958 0.569700 BFGS: 178 22:15:13 -241.554320 0.572152 BFGS: 179 22:15:13 -241.556601 0.582586 BFGS: 180 22:15:14 -241.560611 0.586823 BFGS: 181 22:15:15 -241.560986 0.586762 BFGS: 182 22:15:16 -241.574061 0.592977 BFGS: 183 22:15:16 -241.574920 0.595587 BFGS: 184 22:15:17 -241.570338 0.597199 BFGS: 185 22:15:18 -241.578051 0.590916 BFGS: 186 22:15:19 -241.574510 0.571404 BFGS: 187 22:15:20 -241.576763 0.550482 BFGS: 188 22:15:21 -241.573423 0.578126 BFGS: 189 22:15:21 -241.575354 0.510541 BFGS: 190 22:15:22 -241.577819 0.861230 BFGS: 191 22:15:22 -241.579971 0.598575 BFGS: 192 22:15:23 -241.582536 0.707123 BFGS: 193 22:15:24 -241.584538 0.434026 BFGS: 194 22:15:25 -241.583701 0.649280 BFGS: 195 22:15:26 -241.584959 0.606307 BFGS: 196 22:15:27 -241.586614 0.648412 BFGS: 197 22:15:28 -241.588616 0.466977 BFGS: 198 22:15:29 -241.588969 1.090211 BFGS: 199 22:15:29 -241.591494 0.551835 BFGS: 200 22:15:31 -241.592767 0.435442 BFGS: 201 22:15:31 -241.587080 0.502113 BFGS: 202 22:15:32 -241.587711 1.267613 BFGS: 203 22:15:33 -241.594838 0.419707 BFGS: 204 22:15:34 -241.596751 0.407713 BFGS: 205 22:15:34 -241.607939 0.445815 BFGS: 206 22:15:35 -241.612692 0.525426 BFGS: 207 22:15:36 -241.655765 0.469672 BFGS: 208 22:15:37 -241.656087 0.497915 BFGS: 209 22:15:37 -241.661359 0.923903 BFGS: 210 22:15:38 -241.667381 0.545980 BFGS: 211 22:15:39 -241.661910 0.686149 BFGS: 212 22:15:40 -241.666819 0.609946 BFGS: 213 22:15:41 -241.669538 0.558228 BFGS: 214 22:15:41 -241.675614 0.581802 BFGS: 215 22:15:42 -241.686992 0.540717 BFGS: 216 22:15:43 -241.697647 0.472898 BFGS: 217 22:15:44 -241.688751 0.647582 BFGS: 218 22:15:45 -241.700357 0.421995 BFGS: 219 22:15:46 -241.710905 0.525660 BFGS: 220 22:15:47 -241.711989 0.336439 BFGS: 221 22:15:47 -241.713420 0.367166 BFGS: 222 22:15:48 -241.716306 0.463925 BFGS: 223 22:15:49 -241.712905 0.722341 BFGS: 224 22:15:50 -241.713768 0.639570 BFGS: 225 22:15:51 -241.714920 0.383457 BFGS: 226 22:15:53 -241.717517 0.367871 BFGS: 227 22:15:54 -241.719603 0.347997 BFGS: 228 22:15:54 -241.720538 0.364489 BFGS: 229 22:15:55 -241.711194 0.478392 BFGS: 230 22:15:56 -241.716913 0.379434 BFGS: 231 22:15:57 -241.719762 0.343758 BFGS: 232 22:15:58 -241.721866 0.330384 BFGS: 233 22:15:59 -241.720547 0.343005 BFGS: 234 22:16:00 -241.720990 0.344612 BFGS: 235 22:16:00 -241.721581 0.346892 BFGS: 236 22:16:02 -241.723618 0.348386 BFGS: 237 22:16:02 -241.724154 0.353300 BFGS: 238 22:16:04 -241.721316 0.375745 BFGS: 239 22:16:04 -241.721866 0.390495 BFGS: 240 22:16:05 -241.723270 0.410323 BFGS: 241 22:16:06 -241.724574 0.420605 BFGS: 242 22:16:07 -241.726097 0.428953 BFGS: 243 22:16:07 -241.727478 0.421642 BFGS: 244 22:16:08 -241.729255 0.412012 BFGS: 245 22:16:08 -241.730897 0.377008 BFGS: 246 22:16:09 -241.732325 0.327969 BFGS: 247 22:16:10 -241.732972 0.297255 BFGS: 248 22:16:10 -241.733759 0.313818 BFGS: 249 22:16:11 -241.734262 0.335032 BFGS: 250 22:16:12 -241.734657 0.330711 BFGS: 251 22:16:14 -241.734984 0.330694 BFGS: 252 22:16:15 -241.736572 0.313575 BFGS: 253 22:16:16 -241.735268 0.329828 BFGS: 254 22:16:16 -241.737477 0.305192 BFGS: 255 22:16:18 -241.735091 0.344984 BFGS: 256 22:16:18 -241.735666 0.305395 BFGS: 257 22:16:19 -241.735855 0.290489 BFGS: 258 22:16:20 -241.738091 0.301332 BFGS: 259 22:16:21 -241.738599 0.327817 BFGS: 260 22:16:21 -241.733766 0.420247 BFGS: 261 22:16:22 -241.738446 0.311432 BFGS: 262 22:16:23 -241.739082 0.294444 BFGS: 263 22:16:24 -241.740345 0.271864 BFGS: 264 22:16:24 -241.740783 0.283595 BFGS: 265 22:16:25 -241.740859 0.279347 BFGS: 266 22:16:26 -241.740996 0.276003 BFGS: 267 22:16:27 -241.741119 0.269349 BFGS: 268 22:16:28 -241.738683 0.348326 BFGS: 269 22:16:28 -241.743844 0.302524 BFGS: 270 22:16:29 -241.745478 0.334866 BFGS: 271 22:16:30 -241.748160 0.345350 BFGS: 272 22:16:31 -241.750431 0.333660 BFGS: 273 22:16:31 -241.754273 0.313848 BFGS: 274 22:16:32 -241.753075 0.292797 BFGS: 275 22:16:32 -241.756386 0.266116 BFGS: 276 22:16:33 -241.755330 0.244488 BFGS: 277 22:16:34 -241.749044 0.233193 BFGS: 278 22:16:35 -241.756335 0.255453 BFGS: 279 22:16:35 -241.756493 0.225090 BFGS: 280 22:16:36 -241.749713 0.231987 BFGS: 281 22:16:36 -241.756602 0.227306 BFGS: 282 22:16:37 -241.756650 0.227843 BFGS: 283 22:16:38 -241.750012 0.279360 BFGS: 284 22:16:38 -241.750210 0.289714 BFGS: 285 22:16:39 -241.758628 0.323942 BFGS: 286 22:16:39 -241.759153 0.297334 BFGS: 287 22:16:39 -241.760371 0.251407 BFGS: 288 22:16:40 -241.760822 0.247681 BFGS: 289 22:16:41 -241.754661 0.237947 BFGS: 290 22:16:42 -241.754785 0.241769 BFGS: 291 22:16:42 -241.754920 0.249611 BFGS: 292 22:16:42 -241.754982 0.251802 BFGS: 293 22:16:43 -241.761950 0.255437 BFGS: 294 22:16:43 -241.755223 0.254794 BFGS: 295 22:16:43 -241.755390 0.254093 BFGS: 296 22:16:43 -241.756067 0.247493 BFGS: 297 22:16:44 -241.756362 0.248028 BFGS: 298 22:16:44 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5135 23:14:09 -241.756348 0.240062 BFGS: 5136 23:14:09 -241.749896 0.235716 BFGS: 5137 23:14:10 -241.758402 0.238542 BFGS: 5138 23:14:11 -241.752593 0.238384 BFGS: 5139 23:14:11 -241.753535 0.238896 BFGS: 5140 23:14:12 -241.754512 0.240686 BFGS: 5141 23:14:13 -241.756348 0.240061 BFGS: 5142 23:14:14 -241.749897 0.235717 BFGS: 5143 23:14:14 -241.758401 0.238541 BFGS: 5144 23:14:15 -241.752594 0.238383 BFGS: 5145 23:14:16 -241.753536 0.238896 BFGS: 5146 23:14:16 -241.754512 0.240685 BFGS: 5147 23:14:17 -241.756347 0.240060 BFGS: 5148 23:14:18 -241.749898 0.235718 BFGS: 5149 23:14:18 -241.758401 0.238541 BFGS: 5150 23:14:19 -241.752595 0.238382 BFGS: 5151 23:14:20 -241.753537 0.238895 BFGS: 5152 23:14:21 -241.754511 0.240685 BFGS: 5153 23:14:22 -241.756347 0.240059 BFGS: 5154 23:14:22 -241.749899 0.235718 BFGS: 5155 23:14:23 -241.758401 0.238540 BFGS: 5156 23:14:23 -241.752596 0.238382 BFGS: 5157 23:14:24 -241.753538 0.238894 BFGS: 5158 23:14:24 -241.754511 0.240684 BFGS: 5159 23:14:25 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5208 23:14:54 -241.749909 0.235723 BFGS: 5209 23:14:55 -241.758399 0.238533 BFGS: 5210 23:14:55 -241.752605 0.238375 BFGS: 5211 23:14:56 -241.753547 0.238888 BFGS: 5212 23:14:57 -241.754507 0.240680 BFGS: 5213 23:14:57 -241.756344 0.240048 BFGS: 5214 23:14:58 -241.749910 0.235723 BFGS: 5215 23:14:58 -241.758399 0.238532 BFGS: 5216 23:14:59 -241.752606 0.238375 BFGS: 5217 23:14:59 -241.753548 0.238888 BFGS: 5218 23:15:00 -241.754506 0.240679 BFGS: 5219 23:15:00 -241.756344 0.240047 BFGS: 5220 23:15:01 -241.749912 0.235724 BFGS: 5221 23:15:01 -241.758399 0.238531 BFGS: 5222 23:15:02 -241.752607 0.238374 BFGS: 5223 23:15:03 -241.753549 0.238887 BFGS: 5224 23:15:03 -241.754506 0.240680 BFGS: 5225 23:15:04 -241.756344 0.240047 BFGS: 5226 23:15:04 -241.749913 0.235724 BFGS: 5227 23:15:05 -241.758398 0.238530 BFGS: 5228 23:15:06 -241.752608 0.238373 BFGS: 5229 23:15:07 -241.753550 0.238887 BFGS: 5230 23:15:07 -241.754505 0.240679 BFGS: 5231 23:15:08 -241.756343 0.240045 BFGS: 5232 23:15:08 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5281 23:15:35 -241.758396 0.238523 BFGS: 5282 23:15:36 -241.752616 0.238367 BFGS: 5283 23:15:37 -241.753559 0.238881 BFGS: 5284 23:15:38 -241.754501 0.240674 BFGS: 5285 23:15:38 -241.756340 0.240036 BFGS: 5286 23:15:38 -241.749924 0.235729 BFGS: 5287 23:15:39 -241.758396 0.238522 BFGS: 5288 23:15:39 -241.752617 0.238366 BFGS: 5289 23:15:40 -241.753560 0.238880 BFGS: 5290 23:15:40 -241.754501 0.240673 BFGS: 5291 23:15:41 -241.756340 0.240035 BFGS: 5292 23:15:42 -241.749925 0.235730 BFGS: 5293 23:15:42 -241.758396 0.238522 BFGS: 5294 23:15:43 -241.752618 0.238366 BFGS: 5295 23:15:43 -241.753561 0.238880 BFGS: 5296 23:15:44 -241.754500 0.240673 BFGS: 5297 23:15:44 -241.756340 0.240034 BFGS: 5298 23:15:45 -241.749926 0.235730 BFGS: 5299 23:15:45 -241.758396 0.238521 BFGS: 5300 23:15:46 -241.752619 0.238365 BFGS: 5301 23:15:47 -241.753562 0.238879 BFGS: 5302 23:15:48 -241.754500 0.240672 BFGS: 5303 23:15:49 -241.756340 0.240033 BFGS: 5304 23:15:50 -241.749927 0.235731 BFGS: 5305 23:15:51 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5354 23:16:22 -241.752628 0.238359 BFGS: 5355 23:16:23 -241.753572 0.238873 BFGS: 5356 23:16:24 -241.754496 0.240668 BFGS: 5357 23:16:24 -241.756337 0.240024 BFGS: 5358 23:16:25 -241.749937 0.235735 BFGS: 5359 23:16:26 -241.758393 0.238513 BFGS: 5360 23:16:26 -241.752629 0.238358 BFGS: 5361 23:16:27 -241.753573 0.238873 BFGS: 5362 23:16:28 -241.754495 0.240667 BFGS: 5363 23:16:28 -241.756336 0.240023 BFGS: 5364 23:16:29 -241.749938 0.235735 BFGS: 5365 23:16:29 -241.758393 0.238512 BFGS: 5366 23:16:30 -241.752630 0.238357 BFGS: 5367 23:16:31 -241.753574 0.238872 BFGS: 5368 23:16:31 -241.754495 0.240667 BFGS: 5369 23:16:32 -241.756336 0.240022 BFGS: 5370 23:16:32 -241.749939 0.235736 BFGS: 5371 23:16:33 -241.758393 0.238512 BFGS: 5372 23:16:33 -241.752631 0.238357 BFGS: 5373 23:16:34 -241.753575 0.238871 BFGS: 5374 23:16:34 -241.754494 0.240666 BFGS: 5375 23:16:35 -241.756336 0.240021 BFGS: 5376 23:16:36 -241.749940 0.235736 BFGS: 5377 23:16:36 -241.758393 0.238511 BFGS: 5378 23:16:37 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0.240487 BFGS: 8615 23:46:49 -241.756219 0.239565 BFGS: 8616 23:46:50 -241.750252 0.235647 BFGS: 8617 23:46:51 -241.758340 0.238114 BFGS: 8618 23:46:51 -241.753029 0.238005 BFGS: 8619 23:46:51 -241.754015 0.238545 BFGS: 8620 23:46:52 -241.754246 0.240377 BFGS: 8621 23:46:53 -241.756207 0.239538 BFGS: 8622 23:46:54 -241.750293 0.235712 BFGS: 8623 23:46:54 -241.758327 0.238122 BFGS: 8624 23:46:55 -241.753056 0.238024 BFGS: 8625 23:46:55 -241.754039 0.238556 BFGS: 8626 23:46:56 -241.754232 0.240359 BFGS: 8627 23:46:56 -241.756194 0.239538 BFGS: 8628 23:46:57 -241.750320 0.235745 BFGS: 8629 23:46:58 -241.758316 0.238130 BFGS: 8630 23:46:59 -241.753075 0.238035 BFGS: 8631 23:46:59 -241.754057 0.238564 BFGS: 8632 23:47:00 -241.754220 0.240353 BFGS: 8633 23:47:01 -241.756184 0.239540 BFGS: 8634 23:47:01 -241.750339 0.235761 BFGS: 8635 23:47:02 -241.758308 0.238137 BFGS: 8636 23:47:02 -241.753089 0.238043 BFGS: 8637 23:47:03 -241.754070 0.238570 BFGS: 8638 23:47:03 -241.754211 0.240352 BFGS: 8639 23:47:03 -241.756176 0.239543 BFGS: 8640 23:47:03 -241.750354 0.235770 BFGS: 8641 23:47:04 -241.758302 0.238141 BFGS: 8642 23:47:04 -241.753100 0.238047 BFGS: 8643 23:47:05 -241.754081 0.238574 BFGS: 8644 23:47:05 -241.754203 0.240352 BFGS: 8645 23:47:06 -241.756170 0.239546 BFGS: 8646 23:47:06 -241.750365 0.235776 BFGS: 8647 23:47:07 -241.758297 0.238144 BFGS: 8648 23:47:07 -241.753109 0.238051 BFGS: 8649 23:47:08 -241.754089 0.238577 BFGS: 8650 23:47:09 -241.754198 0.240352 BFGS: 8651 23:47:09 -241.756165 0.239548 BFGS: 8652 23:47:10 -241.750374 0.235780 BFGS: 8653 23:47:10 -241.758293 0.238146 BFGS: 8654 23:47:11 -241.753116 0.238053 BFGS: 8655 23:47:12 -241.758619 0.237891 BFGS: 8656 23:47:12 -241.753776 0.238457 BFGS: 8657 23:47:13 -241.753991 0.238570 BFGS: 8658 23:47:13 -241.754249 0.240485 BFGS: 8659 23:47:14 -241.756218 0.239556 BFGS: 8660 23:47:14 -241.750248 0.235649 BFGS: 8661 23:47:15 -241.758341 0.238108 BFGS: 8662 23:47:16 -241.753031 0.238001 BFGS: 8663 23:47:16 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0.238570 BFGS: 8688 23:47:30 -241.754196 0.240350 BFGS: 8689 23:47:30 -241.756167 0.239539 BFGS: 8690 23:47:31 -241.750363 0.235777 BFGS: 8691 23:47:32 -241.758297 0.238138 BFGS: 8692 23:47:32 -241.753112 0.238046 BFGS: 8693 23:47:33 -241.754094 0.238573 BFGS: 8694 23:47:33 -241.754190 0.240350 BFGS: 8695 23:47:34 -241.756162 0.239541 BFGS: 8696 23:47:35 -241.750373 0.235781 BFGS: 8697 23:47:36 -241.758293 0.238140 BFGS: 8698 23:47:36 -241.753119 0.238049 BFGS: 8699 23:47:37 -241.758620 0.237885 BFGS: 8700 23:47:38 -241.753775 0.238447 BFGS: 8701 23:47:39 -241.753992 0.238561 BFGS: 8702 23:47:39 -241.754245 0.240484 BFGS: 8703 23:47:40 -241.756218 0.239549 BFGS: 8704 23:47:41 -241.750243 0.235646 BFGS: 8705 23:47:42 -241.758343 0.238101 BFGS: 8706 23:47:42 -241.753031 0.237995 BFGS: 8707 23:47:43 -241.754020 0.238536 BFGS: 8708 23:47:43 -241.754234 0.240372 BFGS: 8709 23:47:44 -241.756204 0.239523 BFGS: 8710 23:47:45 -241.750286 0.235713 BFGS: 8711 23:47:45 -241.758328 0.238109 BFGS: 8712 23:47:46 -241.753059 0.238014 BFGS: 8713 23:47:46 -241.754045 0.238547 BFGS: 8714 23:47:46 -241.754219 0.240354 BFGS: 8715 23:47:47 -241.756190 0.239522 BFGS: 8716 23:47:47 -241.750314 0.235747 BFGS: 8717 23:47:48 -241.758317 0.238118 BFGS: 8718 23:47:49 -241.753079 0.238026 BFGS: 8719 23:47:49 -241.754064 0.238556 BFGS: 8720 23:47:49 -241.754206 0.240348 BFGS: 8721 23:47:50 -241.756179 0.239526 BFGS: 8722 23:47:50 -241.750334 0.235763 BFGS: 8723 23:47:51 -241.758308 0.238125 BFGS: 8724 23:47:51 -241.753094 0.238034 BFGS: 8725 23:47:52 -241.754079 0.238562 BFGS: 8726 23:47:52 -241.754196 0.240347 BFGS: 8727 23:47:53 -241.756171 0.239529 BFGS: 8728 23:47:53 -241.750350 0.235772 BFGS: 8729 23:47:54 -241.758302 0.238129 BFGS: 8730 23:47:54 -241.753106 0.238039 BFGS: 8731 23:47:55 -241.754090 0.238566 BFGS: 8732 23:47:55 -241.754189 0.240348 BFGS: 8733 23:47:56 -241.756164 0.239532 BFGS: 8734 23:47:56 -241.750362 0.235778 BFGS: 8735 23:47:57 -241.758297 0.238132 BFGS: 8736 23:47:57 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8785 23:48:23 -241.756202 0.239508 BFGS: 8786 23:48:24 -241.750279 0.235716 BFGS: 8787 23:48:24 -241.758330 0.238098 BFGS: 8788 23:48:25 -241.753062 0.238006 BFGS: 8789 23:48:25 -241.754051 0.238539 BFGS: 8790 23:48:26 -241.754207 0.240350 BFGS: 8791 23:48:27 -241.756187 0.239509 BFGS: 8792 23:48:27 -241.750308 0.235749 BFGS: 8793 23:48:28 -241.758318 0.238108 BFGS: 8794 23:48:29 -241.753083 0.238019 BFGS: 8795 23:48:29 -241.754071 0.238549 BFGS: 8796 23:48:30 -241.754193 0.240345 BFGS: 8797 23:48:30 -241.756175 0.239512 BFGS: 8798 23:48:31 -241.750329 0.235765 BFGS: 8799 23:48:31 -241.758309 0.238114 BFGS: 8800 23:48:32 -241.753098 0.238026 BFGS: 8801 23:48:32 -241.754086 0.238555 BFGS: 8802 23:48:33 -241.754182 0.240344 BFGS: 8803 23:48:33 -241.756166 0.239516 BFGS: 8804 23:48:34 -241.750345 0.235775 BFGS: 8805 23:48:35 -241.758302 0.238119 BFGS: 8806 23:48:35 -241.753111 0.238032 BFGS: 8807 23:48:36 -241.754097 0.238559 BFGS: 8808 23:48:36 -241.754175 0.240344 BFGS: 8809 23:48:37 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8858 23:49:00 -241.753037 0.237978 BFGS: 8859 23:49:00 -241.754031 0.238520 BFGS: 8860 23:49:01 -241.754213 0.240365 BFGS: 8861 23:49:01 -241.756199 0.239496 BFGS: 8862 23:49:02 -241.750276 0.235716 BFGS: 8863 23:49:02 -241.758330 0.238088 BFGS: 8864 23:49:03 -241.753067 0.237999 BFGS: 8865 23:49:03 -241.754058 0.238532 BFGS: 8866 23:49:04 -241.754196 0.240346 BFGS: 8867 23:49:04 -241.756183 0.239497 BFGS: 8868 23:49:05 -241.750306 0.235750 BFGS: 8869 23:49:05 -241.758318 0.238098 BFGS: 8870 23:49:05 -241.753089 0.238012 BFGS: 8871 23:49:06 -241.754079 0.238542 BFGS: 8872 23:49:06 -241.754181 0.240341 BFGS: 8873 23:49:07 -241.756171 0.239501 BFGS: 8874 23:49:08 -241.750328 0.235767 BFGS: 8875 23:49:08 -241.758308 0.238105 BFGS: 8876 23:49:09 -241.753105 0.238020 BFGS: 8877 23:49:09 -241.754094 0.238549 BFGS: 8878 23:49:09 -241.754170 0.240340 BFGS: 8879 23:49:10 -241.756162 0.239505 BFGS: 8880 23:49:10 -241.750345 0.235777 BFGS: 8881 23:49:11 -241.758301 0.238110 BFGS: 8882 23:49:11 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9223 23:51:23 -241.756207 0.239453 BFGS: 9224 23:51:23 -241.750192 0.235655 BFGS: 9225 23:51:23 -241.758354 0.238025 BFGS: 9226 23:51:23 -241.753048 0.237941 BFGS: 9227 23:51:24 -241.754055 0.238484 BFGS: 9228 23:51:24 -241.754156 0.240346 BFGS: 9229 23:51:24 -241.756184 0.239429 BFGS: 9230 23:51:25 -241.750245 0.235730 BFGS: 9231 23:51:25 -241.758335 0.238038 BFGS: 9232 23:51:26 -241.753084 0.237965 BFGS: 9233 23:51:26 -241.754089 0.238499 BFGS: 9234 23:51:27 -241.754132 0.240328 BFGS: 9235 23:51:27 -241.756164 0.239432 BFGS: 9236 23:51:27 -241.750279 0.235766 BFGS: 9237 23:51:28 -241.758320 0.238050 BFGS: 9238 23:51:28 -241.753109 0.237979 BFGS: 9239 23:51:28 -241.754113 0.238511 BFGS: 9240 23:51:29 -241.754113 0.240323 BFGS: 9241 23:51:29 -241.756149 0.239439 BFGS: 9242 23:51:29 -241.750304 0.235783 BFGS: 9243 23:51:30 -241.758309 0.238059 BFGS: 9244 23:51:30 -241.753128 0.237989 BFGS: 9245 23:51:30 -241.758636 0.237826 BFGS: 9246 23:51:31 -241.753795 0.238385 BFGS: 9247 23:51:31 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-241.758576 0.237824 BFGS: 9905 23:56:00 -241.754045 0.238401 BFGS: 9906 23:56:00 -241.758632 0.237790 BFGS: 9907 23:56:00 -241.758665 0.237776 BFGS: 9908 23:56:01 -241.753095 0.238204 BFGS: 9909 23:56:01 -241.753796 0.238342 BFGS: 9910 23:56:02 -241.755136 0.238511 BFGS: 9911 23:56:02 -241.757025 0.238741 BFGS: 9912 23:56:02 -241.751311 0.236763 BFGS: 9913 23:56:02 -241.758468 0.238004 BFGS: 9914 23:56:03 -241.753354 0.238117 BFGS: 9915 23:56:03 -241.754081 0.238447 BFGS: 9916 23:56:04 -241.755427 0.239005 BFGS: 9917 23:56:04 -241.756798 0.239052 BFGS: 9918 23:56:05 -241.751480 0.236306 BFGS: 9919 23:56:05 -241.758337 0.238081 BFGS: 9920 23:56:05 -241.753533 0.238140 BFGS: 9921 23:56:06 -241.758601 0.237810 BFGS: 9922 23:56:06 -241.754009 0.238393 BFGS: 9923 23:56:06 -241.758654 0.237778 BFGS: 9924 23:56:07 -241.754120 0.238463 BFGS: 9925 23:56:07 -241.758666 0.237784 BFGS: 9926 23:56:08 -241.754145 0.238486 BFGS: 9927 23:56:08 -241.758668 0.237794 BFGS: 9928 23:56:08 -241.758670 0.237800 BFGS: 9929 23:56:08 -241.753960 0.238722 BFGS: 9930 23:56:08 -241.754085 0.238486 BFGS: 9931 23:56:08 -241.756279 0.236387 BFGS: 9932 23:56:09 -241.757446 0.237933 BFGS: 9933 23:56:09 -241.752593 0.238681 BFGS: 9934 23:56:09 -241.758388 0.237985 BFGS: 9935 23:56:09 -241.753862 0.238512 BFGS: 9936 23:56:10 -241.758567 0.237862 BFGS: 9937 23:56:10 -241.758668 0.237823 BFGS: 9938 23:56:10 -241.752348 0.238031 BFGS: 9939 23:56:11 -241.753537 0.238328 BFGS: 9940 23:56:11 -241.756377 0.238161 BFGS: 9941 23:56:11 -241.757649 0.238233 BFGS: 9942 23:56:11 -241.751782 0.237534 BFGS: 9943 23:56:12 -241.758662 0.237837 BFGS: 9944 23:56:12 -241.753345 0.238226 BFGS: 9945 23:56:12 -241.753879 0.238405 BFGS: 9946 23:56:13 -241.755941 0.238465 BFGS: 9947 23:56:13 -241.757356 0.238447 BFGS: 9948 23:56:13 -241.752016 0.237436 BFGS: 9949 23:56:14 -241.758482 0.237938 BFGS: 9950 23:56:14 -241.753569 0.238265 BFGS: 9951 23:56:14 -241.754136 0.238483 BFGS: 9952 23:56:14 -241.755582 0.238708 BFGS: 9953 23:56:14 -241.757120 0.238623 BFGS: 9954 23:56:15 -241.752166 0.237384 BFGS: 9955 23:56:15 -241.758343 0.238031 BFGS: 9956 23:56:15 -241.753748 0.238312 BFGS: 9957 23:56:15 -241.758567 0.237852 BFGS: 9958 23:56:15 -241.754118 0.238476 BFGS: 9959 23:56:15 -241.758614 0.237823 BFGS: 9960 23:56:15 -241.758643 0.237817 BFGS: 9961 23:56:15 -241.751893 0.237732 BFGS: 9962 23:56:15 -241.753388 0.238230 BFGS: 9963 23:56:15 -241.755695 0.238245 BFGS: 9964 23:56:15 -241.757402 0.238475 BFGS: 9965 23:56:15 -241.751088 0.236882 BFGS: 9966 23:56:15 -241.754092 0.238557 BFGS: 9967 23:56:16 -241.755066 0.238683 BFGS: 9968 23:56:16 -241.756921 0.238791 BFGS: 9969 23:56:16 -241.751734 0.237045 BFGS: 9970 23:56:16 -241.758363 0.238087 BFGS: 9971 23:56:16 -241.753572 0.238243 BFGS: 9972 23:56:16 -241.758617 0.237836 BFGS: 9973 23:56:16 -241.754003 0.238424 BFGS: 9974 23:56:16 -241.758668 0.237792 BFGS: 9975 23:56:16 -241.754105 0.238475 BFGS: 9976 23:56:16 -241.754140 0.238488 BFGS: 9977 23:56:16 -241.754858 0.239150 BFGS: 9978 23:56:16 -241.756820 0.238977 BFGS: 9979 23:56:16 -241.751688 0.236751 BFGS: 9980 23:56:16 -241.758330 0.238094 BFGS: 9981 23:56:17 -241.753587 0.238170 BFGS: 9982 23:56:17 -241.758595 0.237826 BFGS: 9983 23:56:17 -241.754031 0.238404 BFGS: 9984 23:56:17 -241.758649 0.237784 BFGS: 9985 23:56:17 -241.754136 0.238467 BFGS: 9986 23:56:17 -241.758661 0.237786 BFGS: 9987 23:56:17 -241.758668 0.237789 BFGS: 9988 23:56:17 -241.753593 0.238511 BFGS: 9989 23:56:17 -241.753961 0.238431 BFGS: 9990 23:56:17 -241.755378 0.237980 BFGS: 9991 23:56:17 -241.757094 0.238524 BFGS: 9992 23:56:17 -241.751772 0.237486 BFGS: 9993 23:56:17 -241.758432 0.238020 BFGS: 9994 23:56:17 -241.753523 0.238253 BFGS: 9995 23:56:18 -241.758666 0.237801 BFGS: 9996 23:56:18 -241.753939 0.238400 BFGS: 9997 23:56:18 -241.754085 0.238457 BFGS: 9998 23:56:19 -241.755131 0.239010 BFGS: 9999 23:56:19 -241.756952 0.238836 BFGS: 10000 23:56:19 -241.751793 0.236974 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1889627889479268 eV/Angstrom Maximum stress component: 0.0022283264953547773 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.73265637 0.43148811 0.49334574] [0.26734363 0.56851189 0.99334574] [0.23265637 0.06851189 0.49334574] [0.76734363 0.93148811 0.99334574] [0.66149242 0.56663294 0.87473401] [0.33850758 0.43336706 0.37473401] [0.16149242 0.93336706 0.87473401] [0.83850758 0.06663294 0.37473401] [0.82083635 0.41069996 0.37512837] [0.17916365 0.58930004 0.87512837] [0.32083635 0.08930004 0.37512837] [0.67916365 0.91069996 0.87512837] [0.65074205 0.47345328 0.37887806] [0.34925795 0.52654672 0.87887806] [0.15074205 0.02654672 0.37887806] [0.84925795 0.97345328 0.87887806] [0.69639623 0.3287611 0.5602761 ] [0.30360377 0.6712389 0.0602761 ] [0.19639623 0.1712389 0.5602761 ] [0.80360377 0.8287611 0.0602761 ] [0.79775056 0.65466593 0.58623073] [0.20224944 0.34533407 0.08623073] [0.29775056 0.84533407 0.58623073] [0.70224944 0.15466593 0.08623073] [0.86784775 0.45918805 0.81432481] [0.13215225 0.54081195 0.31432481] [0.36784775 0.04081195 0.81432481] [0.63215225 0.95918805 0.31432481] [0.70207888 0.63423741 0.01805973] [0.29792112 0.36576259 0.51805973] [0.20207888 0.86576259 0.01805973] [0.79792112 0.13423741 0.51805973] [0.62025885 0.47155036 0.96372387] [0.37974115 0.52844964 0.46372387] [0.12025885 0.02844964 0.96372387] [0.87974115 0.97155036 0.46372387] [0.57374029 0.62289551 0.796833 ] [0.42625971 0.37710449 0.296833 ] [0.07374029 0.87710449 0.796833 ] [0.92625971 0.12289551 0.296833 ] [0.49765343 0.77935885 0.42760109] [0.50234657 0.22064115 0.92760109] [0.99765343 0.72064115 0.42760109] [0.00234657 0.27935885 0.92760109] [0.77087174 0.53161047 0.69365123] [0.22912826 0.46838953 0.19365123] [0.27087174 0.96838953 0.69365123] [0.72912826 0.03161047 0.19365123] [0.50816565 0.92085427 0.43530683] [0.49183435 0.07914573 0.93530683] [0.00816565 0.57914573 0.43530683] [0.99183435 0.42085427 0.93530683] [0.38184549 0.72455818 0.52055532] [0.61815451 0.27544182 0.02055532] [0.88184549 0.77544182 0.52055532] [0.11815451 0.22455818 0.02055532] [0.58510406 0.70652092 0.34335112] [0.41489594 0.29347908 0.84335112] [0.08510406 0.79347908 0.34335112] [0.91489594 0.20652092 0.84335112]] cellpar = Cell([9.768923687267232, 9.47433462561008, 5.585995998757305]) forces = [[ 0.02300901 0.03347226 0.02178731] [-0.02300901 -0.03347226 0.02178731] [ 0.02300901 -0.03347226 0.02178731] [-0.02300901 0.03347226 0.02178731] [-0.11627879 0.09121253 0.1717081 ] [ 0.11627879 -0.09121253 0.1717081 ] [-0.11627879 -0.09121253 0.1717081 ] [ 0.11627879 0.09121253 0.1717081 ] [-0.03109828 -0.03256569 -0.02818378] [ 0.03109828 0.03256569 -0.02818378] [-0.03109828 0.03256569 -0.02818378] [ 0.03109828 -0.03256569 -0.02818378] [-0.0182035 0.01039642 -0.00978758] [ 0.0182035 -0.01039642 -0.00978758] [-0.0182035 -0.01039642 -0.00978758] [ 0.0182035 0.01039642 -0.00978758] [ 0.01651499 0.00237033 0.01775068] [-0.01651499 -0.00237033 0.01775068] [ 0.01651499 -0.00237033 0.01775068] [-0.01651499 0.00237033 0.01775068] [ 0.11092846 0.12595042 -0.0004086 ] [-0.11092846 -0.12595042 -0.0004086 ] [ 0.11092846 -0.12595042 -0.0004086 ] [-0.11092846 0.12595042 -0.0004086 ] [-0.07327867 0.12037983 -0.09241091] [ 0.07327867 -0.12037983 -0.09241091] [-0.07327867 -0.12037983 -0.09241091] [ 0.07327867 0.12037983 -0.09241091] [-0.02368455 0.02785743 0.06210107] [ 0.02368455 -0.02785743 0.06210107] [-0.02368455 -0.02785743 0.06210107] [ 0.02368455 0.02785743 0.06210107] [ 0.00927129 -0.03131881 -0.0153235 ] [-0.00927129 0.03131881 -0.0153235 ] [ 0.00927129 0.03131881 -0.0153235 ] [-0.00927129 -0.03131881 -0.0153235 ] [-0.02418812 0.02380265 -0.00656588] [ 0.02418812 -0.02380265 -0.00656588] [-0.02418812 -0.02380265 -0.00656588] [ 0.02418812 0.02380265 -0.00656588] [ 0.17218644 -0.09726225 -0.12130281] [-0.17218644 0.09726225 -0.12130281] [ 0.17218644 0.09726225 -0.12130281] [-0.17218644 -0.09726225 -0.12130281] [ 0.10116625 -0.18896279 -0.01043204] [-0.10116625 0.18896279 -0.01043204] [ 0.10116625 0.18896279 -0.01043204] [-0.10116625 -0.18896279 -0.01043204] [ 0.02748147 0.06939773 -0.08314283] [-0.02748147 -0.06939773 -0.08314283] [ 0.02748147 -0.06939773 -0.08314283] [-0.02748147 0.06939773 -0.08314283] [-0.18156319 0.00328904 0.16568155] [ 0.18156319 -0.00328904 0.16568155] [-0.18156319 -0.00328904 0.16568155] [ 0.18156319 0.00328904 0.16568155] [-0.05615744 -0.02374474 -0.07147078] [ 0.05615744 0.02374474 -0.07147078] [-0.05615744 0.02374474 -0.07147078] [ 0.05615744 -0.02374474 -0.07147078]] stress = [-0.00063663 -0.00222833 -0.00216207 0. 0. 0. ] energy per atom = -3.9841080451506112 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0