element(s): ['C', 'V'] AFLOW prototype label: A5B6_hP33_151_3a2b_3c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1351', '2.8131098', '0.11116541', '0.77501288', '0.44685584', '0.44571789', '0.11161495', '0.77713511', '0.9137138', '0.25078305', '0.13563023', '0.55454199', '0.25150744', '0.42128881', '0.19917283', '0.25636245'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'V', 'V', 'V'] representative atom coordinates = [[0.11116541 0.88883459 0.33333333] [0.77501288 0.22498712 0.33333333] [0.44685584 0.55314416 0.33333333] [0.44571789 0.55428211 0.83333333] [0.11161495 0.88838505 0.83333333] [0.77713511 0.9137138 0.25078305] [0.13563023 0.55454199 0.25150744] [0.42128881 0.19917283 0.25636245]] spacegroup = 151 cell = [[5.1351, 0, 0], [-2.56755, 4.4471270509735, 0], [0, 0, 14.4456]] ========================================= Step Time Energy fmax BFGS: 0 12:11:11 -204.588472 1.216740 BFGS: 1 12:11:11 -204.838319 1.170802 BFGS: 2 12:11:12 -205.310817 1.071315 BFGS: 3 12:11:12 -205.579599 1.002366 BFGS: 4 12:11:12 -205.754589 0.960376 BFGS: 5 12:11:13 -205.885580 0.931245 BFGS: 6 12:11:13 -206.001352 0.910034 BFGS: 7 12:11:14 -206.111330 0.894340 BFGS: 8 12:11:14 -206.220086 0.881363 BFGS: 9 12:11:15 -206.329877 0.869384 BFGS: 10 12:11:15 -206.441226 0.857653 BFGS: 11 12:11:16 -206.553624 0.846075 BFGS: 12 12:11:16 -206.666207 0.834885 BFGS: 13 12:11:16 -206.778202 0.824441 BFGS: 14 12:11:17 -206.889123 0.815103 BFGS: 15 12:11:17 -206.998815 0.807195 BFGS: 16 12:11:18 -207.107398 0.800992 BFGS: 17 12:11:18 -207.215207 0.796731 BFGS: 18 12:11:19 -207.322715 0.794626 BFGS: 19 12:11:19 -207.430450 0.794830 BFGS: 20 12:11:20 -207.540597 0.797478 BFGS: 21 12:11:20 -207.656552 0.802689 BFGS: 22 12:11:20 -207.782072 0.810928 BFGS: 23 12:11:21 -207.921947 0.823208 BFGS: 24 12:11:21 -208.083280 0.841558 BFGS: 25 12:11:22 -208.278146 0.869487 BFGS: 26 12:11:22 -208.505708 0.958010 BFGS: 27 12:11:23 -208.503708 10.632182 BFGS: 28 12:11:23 -208.765970 7.163943 BFGS: 29 12:11:24 -208.988428 5.952625 BFGS: 30 12:11:24 -209.276705 5.017400 BFGS: 31 12:11:25 -209.497890 3.552370 BFGS: 32 12:11:25 -209.732761 2.415245 BFGS: 33 12:11:26 -209.963984 1.607391 BFGS: 34 12:11:26 -210.209491 1.248936 BFGS: 35 12:11:27 -210.490314 1.392556 BFGS: 36 12:11:27 -210.887526 1.801634 BFGS: 37 12:11:28 -210.086021 3.558484 BFGS: 38 12:11:28 -211.256914 10.736786 BFGS: 39 12:11:29 -211.591689 1.930414 BFGS: 40 12:11:29 -211.920720 1.941441 BFGS: 41 12:11:30 -212.149532 1.828796 BFGS: 42 12:11:31 -212.354429 1.823846 BFGS: 43 12:11:31 -212.601308 1.711545 BFGS: 44 12:11:32 -212.834754 2.144835 BFGS: 45 12:11:33 -213.014162 3.759130 BFGS: 46 12:11:34 -213.156588 2.037207 BFGS: 47 12:11:35 -213.337492 1.183756 BFGS: 48 12:11:35 -213.512554 1.026507 BFGS: 49 12:11:36 -213.618363 1.250327 BFGS: 50 12:11:37 -213.761555 5.539534 BFGS: 51 12:11:38 -213.844006 3.753389 BFGS: 52 12:11:38 -213.942251 2.968044 BFGS: 53 12:11:39 -213.973032 1.488212 BFGS: 54 12:11:39 -214.013857 0.659709 BFGS: 55 12:11:40 -214.045750 1.326072 BFGS: 56 12:11:40 -214.097620 1.455022 BFGS: 57 12:11:41 -214.125239 1.524541 BFGS: 58 12:11:41 -214.194010 0.815625 BFGS: 59 12:11:42 -214.252597 0.689002 BFGS: 60 12:11:42 -214.326426 0.742215 BFGS: 61 12:11:43 -214.381169 0.482754 BFGS: 62 12:11:43 -214.420627 0.544580 BFGS: 63 12:11:44 -214.449576 0.552440 BFGS: 64 12:11:44 -214.474135 0.404496 BFGS: 65 12:11:45 -214.506101 0.403033 BFGS: 66 12:11:45 -214.520368 0.348682 BFGS: 67 12:11:46 -214.527196 0.397418 BFGS: 68 12:11:46 -214.532263 0.357068 BFGS: 69 12:11:47 -214.538087 0.365426 BFGS: 70 12:11:47 -214.553041 0.345836 BFGS: 71 12:11:48 -214.573166 0.358778 BFGS: 72 12:11:48 -214.593790 0.339589 BFGS: 73 12:11:49 -214.618757 0.503792 BFGS: 74 12:11:49 -214.629369 0.641564 BFGS: 75 12:11:49 -214.671234 0.603482 BFGS: 76 12:11:50 -214.710047 0.694145 BFGS: 77 12:11:50 -214.771944 0.683384 BFGS: 78 12:11:51 -214.823282 0.853970 BFGS: 79 12:11:51 -214.899371 1.202146 BFGS: 80 12:11:52 -214.969121 0.891649 BFGS: 81 12:11:52 -214.808869 6.168656 BFGS: 82 12:11:53 -214.981757 0.719730 BFGS: 83 12:11:53 -214.983536 1.233387 BFGS: 84 12:11:54 -215.009541 0.597980 BFGS: 85 12:11:55 -215.016504 0.529571 BFGS: 86 12:11:55 -215.023505 0.488911 BFGS: 87 12:11:56 -215.029280 0.484592 BFGS: 88 12:11:56 -215.033973 0.420669 BFGS: 89 12:11:57 -215.036773 0.434269 BFGS: 90 12:11:57 -215.040227 0.435794 BFGS: 91 12:11:58 -215.053996 0.418077 BFGS: 92 12:11:58 -215.068330 0.514068 BFGS: 93 12:11:59 -215.088124 0.560246 BFGS: 94 12:11:59 -215.108577 0.577696 BFGS: 95 12:12:00 -215.129996 0.569783 BFGS: 96 12:12:00 -215.151469 0.548104 BFGS: 97 12:12:01 -215.165734 0.603166 BFGS: 98 12:12:01 -215.183158 0.570425 BFGS: 99 12:12:02 -215.193647 0.357143 BFGS: 100 12:12:02 -215.197376 0.345029 BFGS: 101 12:12:03 -215.199223 0.308310 BFGS: 102 12:12:03 -215.201554 0.333753 BFGS: 103 12:12:04 -215.203327 0.374632 BFGS: 104 12:12:04 -215.206702 0.450276 BFGS: 105 12:12:05 -215.210229 0.487300 BFGS: 106 12:12:05 -215.215587 0.486318 BFGS: 107 12:12:06 -215.223265 0.446731 BFGS: 108 12:12:06 -215.239811 0.505620 BFGS: 109 12:12:07 -215.279142 0.556095 BFGS: 110 12:12:07 -215.333292 0.771811 BFGS: 111 12:12:08 -215.386604 0.949871 BFGS: 112 12:12:08 -215.439006 1.219553 BFGS: 113 12:12:09 -215.504743 1.240004 BFGS: 114 12:12:09 -215.586510 0.269081 BFGS: 115 12:12:10 -215.594240 0.256008 BFGS: 116 12:12:10 -215.597190 0.123638 BFGS: 117 12:12:11 -215.598190 0.115882 BFGS: 118 12:12:11 -215.599003 0.183778 BFGS: 119 12:12:12 -215.599549 0.135964 BFGS: 120 12:12:13 -215.599748 0.148873 BFGS: 121 12:12:13 -215.600025 0.160010 BFGS: 122 12:12:14 -215.600543 0.170725 BFGS: 123 12:12:14 -215.601932 0.182130 BFGS: 124 12:12:15 -215.603229 0.191563 BFGS: 125 12:12:15 -215.604860 0.155146 BFGS: 126 12:12:16 -215.606626 0.117140 BFGS: 127 12:12:16 -215.607504 0.102745 BFGS: 128 12:12:17 -215.607748 0.073544 BFGS: 129 12:12:17 -215.607812 0.072385 BFGS: 130 12:12:18 -215.607839 0.073455 BFGS: 131 12:12:18 -215.607851 0.076174 BFGS: 132 12:12:19 -215.607864 0.083664 BFGS: 133 12:12:19 -215.607866 0.085802 BFGS: 134 12:12:20 -215.607868 0.089024 BFGS: 135 12:12:20 -215.607872 0.090856 BFGS: 136 12:12:21 -215.607886 0.093558 BFGS: 137 12:12:21 -215.607921 0.095172 BFGS: 138 12:12:22 -215.607996 0.093958 BFGS: 139 12:12:22 -215.608105 0.088052 BFGS: 140 12:12:23 -215.608199 0.080265 BFGS: 141 12:12:23 -215.608237 0.077066 BFGS: 142 12:12:24 -215.608244 0.077355 BFGS: 143 12:12:24 -215.608246 0.078044 BFGS: 144 12:12:25 -215.608248 0.078943 BFGS: 145 12:12:25 -215.608249 0.079407 BFGS: 146 12:12:25 -215.608249 0.080006 BFGS: 147 12:12:26 -215.608249 0.080025 BFGS: 148 12:12:26 -215.608249 0.080068 BFGS: 149 12:12:27 -215.608249 0.080101 BFGS: 150 12:12:27 -215.608249 0.080168 BFGS: 151 12:12:28 -215.608249 0.080266 BFGS: 152 12:12:28 -215.608249 0.080425 BFGS: 153 12:12:29 -215.608251 0.080668 BFGS: 154 12:12:29 -215.608255 0.081032 BFGS: 155 12:12:30 -215.608267 0.081538 BFGS: 156 12:12:30 -215.608300 0.082142 BFGS: 157 12:12:30 -215.608387 0.082557 BFGS: 158 12:12:31 -215.608609 0.081812 BFGS: 159 12:12:32 -215.609140 0.077290 BFGS: 160 12:12:32 -215.610234 0.068768 BFGS: 161 12:12:33 -215.611846 0.050253 BFGS: 162 12:12:33 -215.613034 0.018714 BFGS: 163 12:12:33 -215.613313 0.008101 BFGS: 164 12:12:34 -215.613333 0.006998 BFGS: 165 12:12:34 -215.613345 0.007718 BFGS: 166 12:12:35 -215.613673 0.030758 BFGS: 167 12:12:35 -215.624920 0.138639 BFGS: 168 12:12:36 -215.668306 0.344989 BFGS: 169 12:12:36 -215.751239 0.539811 BFGS: 170 12:12:37 -215.859082 0.567892 BFGS: 171 12:12:37 -214.297549 9.078533 BFGS: 172 12:12:38 -215.880050 1.462213 BFGS: 173 12:12:38 -215.870719 0.374304 BFGS: 174 12:12:39 -215.898261 0.368011 BFGS: 175 12:12:39 -215.905305 0.491758 BFGS: 176 12:12:39 -215.908496 0.207188 BFGS: 177 12:12:40 -215.909403 0.078182 BFGS: 178 12:12:40 -215.909650 0.030827 BFGS: 179 12:12:41 -215.909723 0.008442 BFGS: 180 12:12:41 -215.909760 0.013910 BFGS: 181 12:12:41 -215.909796 0.017572 BFGS: 182 12:12:42 -215.909838 0.022615 BFGS: 183 12:12:42 -215.909870 0.015670 BFGS: 184 12:12:43 -215.909881 0.007237 BFGS: 185 12:12:43 -215.909883 0.003967 BFGS: 186 12:12:44 -215.909883 0.001368 BFGS: 187 12:12:44 -215.909883 0.000349 BFGS: 188 12:12:45 -215.909883 0.000228 BFGS: 189 12:12:45 -215.909883 0.000106 BFGS: 190 12:12:45 -215.909883 0.000026 BFGS: 191 12:12:46 -215.909883 0.000005 BFGS: 192 12:12:46 -215.909883 0.000001 BFGS: 193 12:12:47 -215.909883 0.000000 BFGS: 194 12:12:47 -215.909883 0.000000 BFGS: 195 12:12:48 -215.909883 0.000000 BFGS: 196 12:12:48 -215.909883 0.000000 BFGS: 197 12:12:49 -215.909883 0.000000 BFGS: 198 12:12:49 -215.909883 0.000000 BFGS: 199 12:12:49 -215.909883 0.000000 BFGS: 200 12:12:50 -215.909883 0.000000 BFGS: 201 12:12:50 -215.909883 0.000000 BFGS: 202 12:12:51 -215.909883 0.000000 BFGS: 203 12:12:51 -215.909883 0.000000 BFGS: 204 12:12:52 -215.909883 0.000000 BFGS: 205 12:12:52 -215.909883 0.000000 BFGS: 206 12:12:53 -215.909883 0.000000 BFGS: 207 12:12:53 -215.909883 0.000000 BFGS: 208 12:12:54 -215.909883 0.000000 BFGS: 209 12:12:54 -215.909883 0.000000 BFGS: 210 12:12:54 -215.909883 0.000000 BFGS: 211 12:12:55 -215.909883 0.000000 BFGS: 212 12:12:55 -215.909883 0.000000 BFGS: 213 12:12:56 -215.909883 0.000000 BFGS: 214 12:12:56 -215.909883 0.000000 BFGS: 215 12:12:56 -215.909883 0.000000 BFGS: 216 12:12:57 -215.909883 0.000000 BFGS: 217 12:12:57 -215.909883 0.000000 BFGS: 218 12:12:58 -215.909883 0.000000 BFGS: 219 12:12:58 -215.909883 0.000000 BFGS: 220 12:12:58 -215.909883 0.000000 BFGS: 221 12:12:59 -215.909883 0.000000 BFGS: 222 12:12:59 -215.909883 0.000000 BFGS: 223 12:13:00 -215.909883 0.000000 BFGS: 224 12:13:00 -215.909883 0.000000 BFGS: 225 12:13:01 -215.909883 0.000000 BFGS: 226 12:13:01 -215.909883 0.000000 BFGS: 227 12:13:02 -215.909883 0.000000 BFGS: 228 12:13:02 -215.909883 0.000000 BFGS: 229 12:13:02 -215.909883 0.000000 BFGS: 230 12:13:03 -215.909883 0.000000 BFGS: 231 12:13:03 -215.909883 0.000000 BFGS: 232 12:13:04 -215.909883 0.000000 BFGS: 233 12:13:04 -215.909883 0.000000 BFGS: 234 12:13:05 -215.909883 0.000000 BFGS: 235 12:13:05 -215.909883 0.000000 BFGS: 236 12:13:06 -215.909883 0.000000 BFGS: 237 12:13:06 -215.909883 0.000000 BFGS: 238 12:13:06 -215.909883 0.000000 BFGS: 239 12:13:07 -215.909883 0.000000 BFGS: 240 12:13:07 -215.909883 0.000000 BFGS: 241 12:13:08 -215.909883 0.000000 BFGS: 242 12:13:08 -215.909883 0.000000 BFGS: 243 12:13:09 -215.909883 0.000000 BFGS: 244 12:13:09 -215.909883 0.000000 BFGS: 245 12:13:09 -215.909883 0.000000 BFGS: 246 12:13:10 -215.909883 0.000000 BFGS: 247 12:13:10 -215.909883 0.000000 BFGS: 248 12:13:11 -215.909883 0.000000 BFGS: 249 12:13:11 -215.909883 0.000000 BFGS: 250 12:13:12 -215.909883 0.000000 BFGS: 251 12:13:12 -215.909883 0.000000 BFGS: 252 12:13:13 -215.909883 0.000000 BFGS: 253 12:13:13 -215.909883 0.000000 BFGS: 254 12:13:14 -215.909883 0.000000 BFGS: 255 12:13:14 -215.909883 0.000000 BFGS: 256 12:13:14 -215.909883 0.000000 BFGS: 257 12:13:15 -215.909883 0.000000 BFGS: 258 12:13:15 -215.909883 0.000000 BFGS: 259 12:13:16 -215.909883 0.000000 BFGS: 260 12:13:16 -215.909883 0.000000 BFGS: 261 12:13:16 -215.909883 0.000000 BFGS: 262 12:13:17 -215.909883 0.000000 BFGS: 263 12:13:17 -215.909883 0.000000 BFGS: 264 12:13:18 -215.909883 0.000000 BFGS: 265 12:13:18 -215.909883 0.000000 BFGS: 266 12:13:19 -215.909883 0.000000 BFGS: 267 12:13:19 -215.909883 0.000000 BFGS: 268 12:13:19 -215.909883 0.000000 BFGS: 269 12:13:20 -215.909883 0.000000 BFGS: 270 12:13:20 -215.909883 0.000000 BFGS: 271 12:13:21 -215.909883 0.000000 BFGS: 272 12:13:21 -215.909883 0.000000 BFGS: 273 12:13:21 -215.909883 0.000000 BFGS: 274 12:13:22 -215.909883 0.000000 BFGS: 275 12:13:22 -215.909883 0.000000 BFGS: 276 12:13:23 -215.909883 0.000000 BFGS: 277 12:13:23 -215.909883 0.000000 BFGS: 278 12:13:23 -215.909883 0.000000 BFGS: 279 12:13:24 -215.909883 0.000000 BFGS: 280 12:13:24 -215.909883 0.000000 BFGS: 281 12:13:25 -215.909883 0.000000 BFGS: 282 12:13:25 -215.909883 0.000000 BFGS: 283 12:13:25 -215.909883 0.000000 BFGS: 284 12:13:26 -215.909883 0.000000 BFGS: 285 12:13:26 -215.909883 0.000000 BFGS: 286 12:13:27 -215.909883 0.000000 BFGS: 287 12:13:27 -215.909883 0.000000 BFGS: 288 12:13:28 -215.909883 0.000000 BFGS: 289 12:13:28 -215.909883 0.000000 BFGS: 290 12:13:28 -215.909883 0.000000 BFGS: 291 12:13:29 -215.909883 0.000000 BFGS: 292 12:13:29 -215.909883 0.000000 BFGS: 293 12:13:30 -215.909883 0.000000 BFGS: 294 12:13:30 -215.909883 0.000000 BFGS: 295 12:13:30 -215.909883 0.000000 BFGS: 296 12:13:31 -215.909883 0.000000 BFGS: 297 12:13:31 -215.909883 0.000000 BFGS: 298 12:13:32 -215.909883 0.000000 BFGS: 299 12:13:32 -215.909883 0.000000 BFGS: 300 12:13:33 -215.909883 0.000000 BFGS: 301 12:13:33 -215.909883 0.000000 BFGS: 302 12:13:34 -215.909883 0.000000 BFGS: 303 12:13:34 -215.909883 0.000000 BFGS: 304 12:13:34 -215.909883 0.000000 BFGS: 305 12:13:35 -215.909883 0.000000 BFGS: 306 12:13:35 -215.909883 0.000000 BFGS: 307 12:13:36 -215.909883 0.000000 BFGS: 308 12:13:36 -215.909883 0.000000 BFGS: 309 12:13:36 -215.909883 0.000000 BFGS: 310 12:13:37 -215.909883 0.000000 BFGS: 311 12:13:37 -215.909883 0.000000 BFGS: 312 12:13:38 -215.909883 0.000000 BFGS: 313 12:13:38 -215.909883 0.000000 BFGS: 314 12:13:39 -215.909883 0.000000 BFGS: 315 12:13:39 -215.909883 0.000000 BFGS: 316 12:13:39 -215.909883 0.000000 BFGS: 317 12:13:40 -215.909883 0.000000 BFGS: 318 12:13:40 -215.909883 0.000000 BFGS: 319 12:13:41 -215.909883 0.000000 BFGS: 320 12:13:41 -215.909883 0.000000 BFGS: 321 12:13:41 -215.909883 0.000000 BFGS: 322 12:13:42 -215.909883 0.000000 BFGS: 323 12:13:42 -215.909883 0.000000 BFGS: 324 12:13:43 -215.909883 0.000000 Minimization converged after 324 steps. Maximum force component: 2.7119062497185055e-09 eV/Angstrom Maximum stress component: 2.6887849468138424e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.10341024 0.89658976 0.33333333] [0.10341024 0.20682049 0.66666666] [0.79317951 0.89658976 1. ] [0.74021704 0.25978296 0.33333333] [0.74021704 0.48043408 0.66666666] [0.51956592 0.25978296 1. ] [0.44356088 0.55643912 0.33333333] [0.44356088 0.88712176 0.66666666] [0.11287824 0.55643912 1. ] [0.44228111 0.55771889 0.83333333] [0.44228111 0.88456221 0.16666666] [0.11543779 0.55771889 0.5 ] [0.10595165 0.89404835 0.83333333] [0.10595165 0.2119033 0.16666666] [0.7880967 0.89404835 0.5 ] [0.76898902 0.98324391 0.25183255] [0.01675609 0.7857451 0.58516588] [0.2142549 0.23101098 0.91849921] [0.01675609 0.23101098 0.41483411] [0.2142549 0.98324391 0.08150078] [0.76898902 0.7857451 0.74816745] [0.16336996 0.59625135 0.25382665] [0.40374865 0.56711861 0.58715999] [0.43288139 0.83663004 0.92049332] [0.40374865 0.83663004 0.41284001] [0.43288139 0.59625135 0.07950667] [0.16336996 0.56711861 0.74617334] [0.37822181 0.20252474 0.26701083] [0.79747526 0.17569708 0.60034416] [0.82430292 0.62177819 0.93367749] [0.79747526 0.62177819 0.39965583] [0.82430292 0.20252474 0.0663225 ] [0.37822181 0.17569708 0.73298917]] cellpar = Cell([[5.555669380548574, -3.318977835708407e-17, 2.8830603553693927e-37], [-2.777834690274287, 4.811350818582422, 7.174588698938543e-37], [7.997684555066118e-37, -7.005943595303728e-36, 15.275453480174491]]) forces = [[ 5.34844980e-10 -3.08792893e-10 -2.75430644e-47] [ 6.69428065e-26 6.17585786e-10 1.10596644e-46] [-5.34844980e-10 -3.08792893e-10 -8.30535799e-47] [-1.28922040e-09 7.44331744e-10 -4.21185299e-24] [-1.66333276e-25 -1.48866349e-09 -2.66588367e-46] [ 1.28922040e-09 7.44331744e-10 -2.10592649e-24] [-7.97550934e-10 4.60466246e-10 4.21185299e-24] [-5.12517930e-26 -9.20932493e-10 -1.64919669e-46] [ 7.97550934e-10 4.60466246e-10 2.10592649e-24] [-1.62672777e-09 9.39191717e-10 4.21185299e-24] [ 2.14580282e-25 -1.87838343e-09 -3.36379025e-46] [ 1.62672777e-09 9.39191717e-10 2.10592649e-24] [ 2.34857970e-09 -1.35595312e-09 -1.20945478e-46] [ 8.23496605e-26 2.71190625e-09 4.85645456e-46] [-2.34857970e-09 -1.35595312e-09 -3.64699978e-46] [ 1.42075360e-09 -1.74773745e-09 1.20877592e-09] [ 8.03208231e-10 2.10427743e-09 1.20877592e-09] [-2.22396183e-09 -3.56539984e-10 1.20877592e-09] [ 2.22396183e-09 -3.56539984e-10 -1.20877592e-09] [-1.42075360e-09 -1.74773745e-09 -1.20877592e-09] [-8.03208231e-10 2.10427743e-09 -1.20877592e-09] [-1.52264820e-09 8.18591629e-11 2.82959493e-10] [ 6.90431986e-10 -1.35958160e-09 2.82959493e-10] [ 8.32216215e-10 1.27772244e-09 2.82959493e-10] [-8.32216215e-10 1.27772244e-09 -2.82959493e-10] [ 1.52264820e-09 8.18591629e-11 -2.82959493e-10] [-6.90431986e-10 -1.35958160e-09 -2.82959493e-10] [-4.03090876e-10 -9.32682445e-10 2.73055962e-10] [ 1.00927213e-09 1.17254284e-10 2.73055962e-10] [-6.06181253e-10 8.15428161e-10 2.73055962e-10] [ 6.06181253e-10 8.15428161e-10 -2.73055962e-10] [ 4.03090876e-10 -9.32682445e-10 -2.73055962e-10] [-1.00927213e-09 1.17254284e-10 -2.73055962e-10]] stress = [-1.46927269e-11 -1.46927269e-11 -2.68878495e-11 4.18462366e-46 1.47790559e-46 9.44926708e-28] energy per atom = -6.493525538621929 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0